diff --git a/output/benzene.fci.out b/output/benzene.fci.out new file mode 100644 index 0000000..fe8878f --- /dev/null +++ b/output/benzene.fci.out @@ -0,0 +1,4368 @@ +Master : irene5668 +Slaves : irene5671,irene5674,irene5673,irene5672 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform benzene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:27:57 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : benzene + + +Task server running : tcp://10.131.12.49:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000242 s ] [ CPU TIME: 0.023735 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040326 s ] [ CPU TIME: 0.840705 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016644 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159430 s ] [ CPU TIME: 15.970534 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016644 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.227248 s ] [ CPU TIME: 24.583002 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016644 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.228546 s ] [ CPU TIME: 24.748828 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232903 s ] [ CPU TIME: 25.297628 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.233789 s ] [ CPU TIME: 25.410666 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.234477 s ] [ CPU TIME: 25.496517 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.239207 s ] [ CPU TIME: 26.046942 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.266895 s ] [ CPU TIME: 29.542490 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017151 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.347083 s ] [ CPU TIME: 39.680971 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017151 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355081 s ] [ CPU TIME: 40.697558 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.388646 s ] [ CPU TIME: 44.951332 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.556307 s ] [ CPU TIME: 61.827490 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020050 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.558843 s ] [ CPU TIME: 62.155304 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020092 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.613202 s ] [ CPU TIME: 69.058028 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.668474 s ] [ CPU TIME: 76.079686 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020123 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.717843 s ] [ CPU TIME: 82.351010 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 498.560564000000 s + wall time : 4.47134304046631 s ( x 111.501300501427 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.200161 GB ] [ VIRT MEM : 8.999176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.701608 s ] [ CPU TIME: 523.362270 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.533264 GB ] [ VIRT MEM : 14.029991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.014230 s ] [ CPU TIME: 551.570297 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.533264 GB ] [ VIRT MEM : 14.029991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.015159 s ] [ CPU TIME: 551.693632 s ] <<<<< .. + + 8.333333 % in 3.46195197105408 s 187.874195098877 MB + Molecular integrals provided: + Size of MO map 187.873260498047 MB + Number of MO integrals: 11322548 + cpu time : 434.987553000000 s + wall time : 4.20422601699829 s ( x 103.464359727874 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.644390 GB ] [ VIRT MEM : 9.552834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.962268 s ] [ CPU TIME: 965.671272 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.644390 GB ] [ VIRT MEM : 9.552834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.965591 s ] [ CPU TIME: 966.097489 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.644390 GB ] [ VIRT MEM : 9.552834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.967637 s ] [ CPU TIME: 966.358258 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.644390 GB ] [ VIRT MEM : 9.552834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.968337 s ] [ CPU TIME: 966.446449 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.800568 GB ] [ VIRT MEM : 9.724712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.066169 s ] [ CPU TIME: 978.963177 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.839825 GB ] [ VIRT MEM : 9.767685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.120352 s ] [ CPU TIME: 982.244054 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.839825 GB ] [ VIRT MEM : 9.767685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.121013 s ] [ CPU TIME: 982.244367 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.171333 GB ] [ VIRT MEM : 11.900505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.392730 s ] [ CPU TIME: 1015.972458 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.171333 GB ] [ VIRT MEM : 11.900505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.393607 s ] [ CPU TIME: 1016.075546 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.171333 GB ] [ VIRT MEM : 11.900505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.613540 s ] [ CPU TIME: 1025.983554 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.177116 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.637346 s ] [ CPU TIME: 1028.986876 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.177284 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.695430 s ] [ CPU TIME: 1036.416210 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.177284 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.696282 s ] [ CPU TIME: 1036.523190 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.180340 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.816785 s ] [ CPU TIME: 1051.884069 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.180340 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.818038 s ] [ CPU TIME: 1052.043725 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.180340 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.818307 s ] [ CPU TIME: 1052.077501 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.180340 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.819045 s ] [ CPU TIME: 1052.173100 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473263 GB ] [ VIRT MEM : 12.282898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.925796 s ] [ CPU TIME: 1065.819594 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.283031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.148524 s ] [ CPU TIME: 1094.103204 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.149602 s ] [ CPU TIME: 1094.238493 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.150332 s ] [ CPU TIME: 1094.332425 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.151158 s ] [ CPU TIME: 1094.439888 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.151882 s ] [ CPU TIME: 1094.530774 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.152600 s ] [ CPU TIME: 1094.622650 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.153407 s ] [ CPU TIME: 1094.725935 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.154175 s ] [ CPU TIME: 1094.824499 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.155023 s ] [ CPU TIME: 1094.931231 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.155796 s ] [ CPU TIME: 1095.029762 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.515614 GB ] [ VIRT MEM : 12.513618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.168208 s ] [ CPU TIME: 1096.479451 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.515614 GB ] [ VIRT MEM : 12.513618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.168647 s ] [ CPU TIME: 1096.535858 s ] <<<<< .. + +* Energy of state 1 -230.7222449404216 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.515747 GB ] [ VIRT MEM : 12.513809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.293944 s ] [ CPU TIME: 1112.491158 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.515747 GB ] [ VIRT MEM : 12.513809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.294699 s ] [ CPU TIME: 1112.591027 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.515747 GB ] [ VIRT MEM : 12.513809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.295482 s ] [ CPU TIME: 1112.690638 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.515747 GB ] [ VIRT MEM : 12.513809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.296149 s ] [ CPU TIME: 1112.777124 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.516659 GB ] [ VIRT MEM : 13.072426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.296928 s ] [ CPU TIME: 1112.871043 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.516884 GB ] [ VIRT MEM : 13.330345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.297973 s ] [ CPU TIME: 1113.004641 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7222449404216 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 108 +Starting slaves + 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 virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.520161 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.047448 s ] [ CPU TIME: 1160.967854 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.520336 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.238497 s ] [ CPU TIME: 1161.158168 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.520336 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.307914 s ] [ CPU TIME: 1161.158557 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.520336 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.308678 s ] [ CPU TIME: 1161.158877 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.520336 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.309378 s ] [ CPU TIME: 1161.159106 s ] <<<<< .. + + Overlap of perturbed states: + 0.503241046449736 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.6669031038318339E-12 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.72224494 +# PT2 -0.96096449 0.00000000 +# rPT2 -0.63926174 0.00000000 +# +# E+PT2 -231.68320943 0.00000000 +# E+rPT2 -231.36150668 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.722244940422 + Variance = 2.42132305719074 +/- 0.000000000000000E+000 + PT norm = 0.709394845237641 +/- 0.000000000000000E+000 + PT2 = -0.960964493505775 +/- 0.000000000000000E+000 + rPT2 = -0.639261744332569 +/- 0.000000000000000E+000 + E+PT2 = -231.683209433927 +/- 0.000000000000000E+000 + E+rPT2 = -231.361506684754 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.519295 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.793859 s ] [ CPU TIME: 1161.652050 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 = 203.879818464995 + Ven = -944.698731593574 + Vee = 279.548304597379 + Vecp = 0.000000000000000E+000 + T = 230.548363590779 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.534649 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.821609 s ] [ CPU TIME: 1240.269827 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.534653 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.984444 s ] [ CPU TIME: 1260.941825 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.534653 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.346706 s ] [ CPU TIME: 1294.566789 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.534653 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.746748 s ] [ CPU TIME: 1351.216382 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.535736 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.947831 s ] [ CPU TIME: 1376.892831 s ] <<<<< .. + +* Energy of state 1 -230.7431712948918 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.535965 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.100287 s ] [ CPU TIME: 1517.579068 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 2.535965 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.101358 s ] [ CPU TIME: 1517.666741 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7431712948918 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.424397294786258 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3185858922966552E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.74317129 +# PT2 -0.90580971 0.00000000 +# rPT2 -0.63592491 0.00000000 +# +# E+PT2 -231.64898101 0.00000000 +# E+rPT2 -231.37909620 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.743171294892 + Variance = 2.38753686026065 +/- 0.000000000000000E+000 + PT norm = 0.651457822722437 +/- 0.000000000000000E+000 + PT2 = -0.905809714788771 +/- 0.000000000000000E+000 + rPT2 = -0.635924905294555 +/- 0.000000000000000E+000 + E+PT2 = -231.648981009681 +/- 0.000000000000000E+000 + E+rPT2 = -231.379096200186 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.653365114145 + Vee = 279.474236009075 + Vecp = 0.000000000000000E+000 + T = 230.556139345184 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6393 -234.73125398 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.758492 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.464489 s ] [ CPU TIME: 1684.426152 s ] <<<<< .. + +* Energy of state 1 -230.7520953090435 +* S^2 of state 1 0.8832244096942238E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.758533 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.863997 s ] [ CPU TIME: 1767.085595 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + +.. >>>>> [ RES MEM : 2.758533 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.864892 s ] [ CPU TIME: 1767.203892 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7520953090435 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.397570688137123 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4494351398172880E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.75209531 +# PT2 -0.88651383 0.00000000 +# rPT2 -0.63432486 0.00000000 +# +# E+PT2 -231.63860914 0.00000000 +# E+rPT2 -231.38642017 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 8.832244096942238E-003 + E = -230.752095309044 + Variance = 2.37636981033403 +/- 0.000000000000000E+000 + PT norm = 0.630532067493100 +/- 0.000000000000000E+000 + PT2 = -0.886513829465365 +/- 0.000000000000000E+000 + rPT2 = -0.634324858835609 +/- 0.000000000000000E+000 + E+PT2 = -231.638609138509 +/- 0.000000000000000E+000 + E+rPT2 = -231.386420167879 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.642955587531 + Vee = 279.452831324354 + Vecp = 0.000000000000000E+000 + T = 230.558210489139 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6359 -234.28994509 + -0.6393 -234.60951974 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.759155 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.211457 s ] [ CPU TIME: 1869.848402 s ] <<<<< .. + +* Energy of state 1 -230.7610934985704 +* S^2 of state 1 0.2290443705582350E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.759270 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.308344 s ] [ CPU TIME: 1882.188701 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 2.759270 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.309060 s ] [ CPU TIME: 1882.285834 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7610934985704 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.381972294041316 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5823878224503967E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.76109350 +# PT2 -0.86816597 0.00000000 +# rPT2 -0.62820794 0.00000000 +# +# E+PT2 -231.62925947 0.00000000 +# E+rPT2 -231.38930144 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.290443705582350E-002 + E = -230.761093498570 + Variance = 2.35948606054079 +/- 0.000000000000000E+000 + PT norm = 0.618039071613855 +/- 0.000000000000000E+000 + PT2 = -0.868165968156446 +/- 0.000000000000000E+000 + rPT2 = -0.628207940130014 +/- 0.000000000000000E+000 + E+PT2 = -231.629259466727 +/- 0.000000000000000E+000 + E+rPT2 = -231.389301438700 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.622269202917 + Vee = 279.417091466479 + Vecp = 0.000000000000000E+000 + T = 230.564265772874 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6343 -231.68520814 + -0.6359 -232.07223705 + -0.6393 -232.85161707 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.762173 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.732708 s ] [ CPU TIME: 2016.203122 s ] <<<<< .. + +* Energy of state 1 -230.7728162011968 +* S^2 of state 1 0.2878456540941364E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.762287 GB ] [ VIRT MEM : 13.805058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.073226 s ] [ CPU TIME: 2101.449520 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 2.762287 GB ] [ VIRT MEM : 13.805058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.073674 s ] [ CPU TIME: 2101.509782 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7728162011968 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.356528579903691 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7523518909797629E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.77281620 +# PT2 -0.84322409 0.00000000 +# rPT2 -0.62160437 0.00000000 +# +# E+PT2 -231.61604030 0.00000000 +# E+rPT2 -231.39442057 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 2.878456540941364E-002 + E = -230.772816201197 + Variance = 2.33704231207725 +/- 0.000000000000000E+000 + PT norm = 0.597100142274050 +/- 0.000000000000000E+000 + PT2 = -0.843224094856512 +/- 0.000000000000000E+000 + rPT2 = -0.621604371148876 +/- 0.000000000000000E+000 + E+PT2 = -231.616040296053 +/- 0.000000000000000E+000 + E+rPT2 = -231.394420572346 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.631871505871 + Vee = 279.393700505341 + Vecp = 0.000000000000000E+000 + T = 230.585536334339 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6282 -231.87629270 + -0.6343 -231.78626523 + -0.6359 -231.95939042 + -0.6393 -232.37121328 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.764523 GB ] [ VIRT MEM : 13.963158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.738575 s ] [ CPU TIME: 2256.647917 s ] <<<<< .. + +* Energy of state 1 -230.7846683302457 +* S^2 of state 1 0.1111289483743602E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.764732 GB ] [ VIRT MEM : 13.963341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.148929 s ] [ CPU TIME: 2392.125805 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 33 +* Number of unique alpha determinants 32 + +.. >>>>> [ RES MEM : 2.764732 GB ] [ VIRT MEM : 13.963341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.149705 s ] [ CPU TIME: 2392.205573 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7846683302457 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.340323313421086 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9241932229182219E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.78466833 +# PT2 -0.82163585 0.00000000 +# rPT2 -0.61301318 0.00000000 +# +# E+PT2 -231.60630418 0.00000000 +# E+rPT2 -231.39768151 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.111289483743602E-002 + E = -230.784668330246 + Variance = 2.31179680259685 +/- 0.000000000000000E+000 + PT norm = 0.583372362579070 +/- 0.000000000000000E+000 + PT2 = -0.821635853535215 +/- 0.000000000000000E+000 + rPT2 = -0.613013177722055 +/- 0.000000000000000E+000 + E+PT2 = -231.606304183781 +/- 0.000000000000000E+000 + E+rPT2 = -231.397681507968 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.674150924329 + Vee = 279.399409382025 + Vecp = 0.000000000000000E+000 + T = 230.610254747064 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6216 -231.63036123 + -0.6282 -231.73102255 + -0.6343 -231.73382036 + -0.6359 -231.83800404 + -0.6393 -232.08834040 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.769974 GB ] [ VIRT MEM : 14.141228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.395387 s ] [ CPU TIME: 2512.614972 s ] <<<<< .. + +* Energy of state 1 -230.7985699858885 +* S^2 of state 1 0.1739627706011007E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.770012 GB ] [ VIRT MEM : 14.141228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.519776 s ] [ CPU TIME: 2528.354053 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 75 +* Number of unique alpha determinants 76 + +.. >>>>> [ RES MEM : 2.770012 GB ] [ VIRT MEM : 14.141228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.520322 s ] [ CPU TIME: 2528.425966 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7985699858885 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.324223541388961 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1123514740454973 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.79856999 +# PT2 -0.79852890 0.00000000 +# rPT2 -0.60301669 0.00000000 +# +# E+PT2 -231.59709888 0.00000000 +# E+rPT2 -231.40158668 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.739627706011007E-002 + E = -230.798569985888 + Variance = 2.28262751187185 +/- 0.000000000000000E+000 + PT norm = 0.569406306067084 +/- 0.000000000000000E+000 + PT2 = -0.798528897999913 +/- 0.000000000000000E+000 + rPT2 = -0.603016690945054 +/- 0.000000000000000E+000 + E+PT2 = -231.597098883888 +/- 0.000000000000000E+000 + E+rPT2 = -231.401586676834 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.662160246781 + Vee = 279.369731161085 + Vecp = 0.000000000000000E+000 + T = 230.614040634813 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6130 -231.63715764 + -0.6216 -231.63413542 + -0.6282 -231.68529367 + -0.6343 -231.69865980 + -0.6359 -231.76739175 + -0.6393 -231.93155479 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.780388 GB ] [ VIRT MEM : 14.354694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.654019 s ] [ CPU TIME: 2761.536978 s ] <<<<< .. + +* Energy of state 1 -230.8182269373969 +* S^2 of state 1 0.1963619711508371E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.780525 GB ] [ VIRT MEM : 14.354694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.180058 s ] [ CPU TIME: 2908.414090 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 117 +* Number of unique alpha determinants 117 + +.. >>>>> [ RES MEM : 2.780525 GB ] [ VIRT MEM : 14.354694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.180663 s ] [ CPU TIME: 2908.494260 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8182269373969 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.302401235792981 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1402499175371132 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.81822694 +# PT2 -0.76630947 0.00000000 +# rPT2 -0.58838202 0.00000000 +# +# E+PT2 -231.58453641 0.00000000 +# E+rPT2 -231.40660896 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.963619711508371E-002 + E = -230.818226937397 + Variance = 2.24014111070653 +/- 0.000000000000000E+000 + PT norm = 0.549910207027458 +/- 0.000000000000000E+000 + PT2 = -0.766309470233621 +/- 0.000000000000000E+000 + rPT2 = -0.588382020205198 +/- 0.000000000000000E+000 + E+PT2 = -231.584536407630 +/- 0.000000000000000E+000 + E+rPT2 = -231.406608957602 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.697256187024 + Vee = 279.363039045295 + Vecp = 0.000000000000000E+000 + T = 230.636171739337 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6030 -231.60852807 + -0.6130 -231.61910497 + -0.6216 -231.62308028 + -0.6282 -231.65250703 + -0.6343 -231.66646487 + -0.6359 -231.71186428 + -0.6393 -231.81888922 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.794704 GB ] [ VIRT MEM : 14.897305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.609354 s ] [ CPU TIME: 3190.398426 s ] <<<<< .. + +* Energy of state 1 -230.8451923814459 +* S^2 of state 1 0.2905403076567345E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.794827 GB ] [ VIRT MEM : 14.897305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.282157 s ] [ CPU TIME: 3340.644584 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 203 +* Number of unique alpha determinants 203 + +.. >>>>> [ RES MEM : 2.794827 GB ] [ VIRT MEM : 14.897305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.283504 s ] [ CPU TIME: 3340.779622 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8451923814459 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.275749649739027 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1780471052564269 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.84519238 +# PT2 -0.72409736 0.00000000 +# rPT2 -0.56758578 0.00000000 +# +# E+PT2 -231.56928974 0.00000000 +# E+rPT2 -231.41277816 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.905403076567345E-002 + E = -230.845192381446 + Variance = 2.17959650127650 +/- 0.000000000000000E+000 + PT norm = 0.525118700618276 +/- 0.000000000000000E+000 + PT2 = -0.724097359581580 +/- 0.000000000000000E+000 + rPT2 = -0.567585779647053 +/- 0.000000000000000E+000 + E+PT2 = -231.569289741027 +/- 0.000000000000000E+000 + E+rPT2 = -231.412778161093 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.906789202053 + Vee = 279.461208441408 + Vecp = 0.000000000000000E+000 + T = 230.720569914205 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5884 -231.58115245 + -0.6030 -231.59143434 + -0.6130 -231.60050609 + -0.6216 -231.60633241 + -0.6282 -231.62488838 + -0.6343 -231.63673996 + -0.6359 -231.66664000 + =========== =================== + +* Number of unique alpha determinants 349 +* Number of unique beta determinants 348 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.806385 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.236834 s ] [ CPU TIME: 3610.866378 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.237749 s ] [ CPU TIME: 3610.986621 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.238542 s ] [ CPU TIME: 3611.087949 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.241804 s ] [ CPU TIME: 3611.502586 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.243009 s ] [ CPU TIME: 3611.656146 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.243284 s ] [ CPU TIME: 3611.691255 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3768347203731537E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -230.8451923814 0.029054 0.181E-01 + 1 -230.8803536830 0.038345 0.152E-03 + 2 -230.8805096755 0.039220 0.222E-05 + 3 -230.8805126986 0.039313 0.669E-07 + 4 -230.8805127771 0.039317 0.195E-08 + 5 -230.8805127795 0.039317 0.574E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.807545 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.274814 s ] [ CPU TIME: 3615.705760 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.807545 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.275090 s ] [ CPU TIME: 3615.743090 s ] <<<<< .. + +* Energy of state 1 -230.8805127794844 +* S^2 of state 1 0.3931680478222870E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.807663 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.149291 s ] [ CPU TIME: 3691.832263 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.807663 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.201253 s ] [ CPU TIME: 3698.468661 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8805127794844 + +.. >>>>> [ RES MEM : 2.807735 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.247915 s ] [ CPU TIME: 3704.441978 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + +.. >>>>> [ RES MEM : 2.807735 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.295812 s ] [ CPU TIME: 3710.570243 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3701548129320145E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.553890 0.506E-03 2.099403 0.185E-02 0.246570 0.156E-03 1.9028 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.246534046239954 + ------- + +.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 14.942204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.004609 s ] [ CPU TIME: 4023.821586 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 14.942204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.052700 s ] [ CPU TIME: 4029.972611 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2265634593617933 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.88051278 +# PT2 -0.67349075 0.00008932 +# rPT2 -0.54029070 0.00007166 +# +# E+PT2 -231.55400353 0.00008932 +# E+rPT2 -231.42080348 0.00007166 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.931680478222870E-002 + E = -230.880512779484 + Variance = 2.10097831466901 +/- 5.918064262929696E-004 + PT norm = 0.496521949404005 +/- 3.458178812076092E-005 + PT2 = -0.673490751787978 +/- 8.932313346995575E-005 + rPT2 = -0.540290699495530 +/- 7.165719519606395E-005 + E+PT2 = -231.554003531272 +/- 8.932313346995575E-005 + E+rPT2 = -231.420803478980 +/- 7.165719519606395E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.908665887374 + Vee = 279.405268242344 + Vecp = 0.000000000000000E+000 + T = 230.743066400551 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5676 -231.57966012 + -0.5884 -231.58025209 + -0.6030 -231.58528713 + -0.6130 -231.59106926 + -0.6216 -231.59565057 + -0.6282 -231.60744880 + -0.6343 -231.61623218 + =========== =================== + +* Number of unique alpha determinants 627 +* Number of unique beta determinants 627 + +.. >>>>> [ RES MEM : 2.825741 GB ] [ VIRT MEM : 14.942204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.355738 s ] [ CPU TIME: 4068.627848 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7020458579063416E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -230.8805127795 0.039317 0.238E-01 + 1 -230.9263302582 0.048269 0.105E-02 + 2 -230.9267833437 0.046890 0.435E-04 + 3 -230.9268219316 0.047551 0.134E-05 + 4 -230.9268235987 0.047541 0.395E-07 + 5 -230.9268236526 0.047538 0.103E-08 + 6 -230.9268236541 0.047538 0.165E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.828403 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.582303 s ] [ CPU TIME: 4095.350351 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.828403 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.582619 s ] [ CPU TIME: 4095.396733 s ] <<<<< .. + +* Energy of state 1 -230.9268236540915 +* S^2 of state 1 0.4753786343119605E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.828735 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.708812 s ] [ CPU TIME: 4110.694245 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 70 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.828735 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.755706 s ] [ CPU TIME: 4116.694250 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9268236540915 + +.. >>>>> [ RES MEM : 2.828789 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.795079 s ] [ CPU TIME: 4121.735767 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 70 + +.. >>>>> [ RES MEM : 2.828789 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.841410 s ] [ CPU TIME: 4127.664086 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.6156965047121048E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.538408 0.692E-03 2.000239 0.241E-02 0.211789 0.223E-03 3.0689 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.211628278219666 + ------- + +.. >>>>> [ RES MEM : 2.878845 GB ] [ VIRT MEM : 15.002079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.661862 s ] [ CPU TIME: 4582.062649 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 70 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.878845 GB ] [ VIRT MEM : 15.002079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.708159 s ] [ CPU TIME: 4587.988081 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2885303241005052 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.92682365 +# PT2 -0.61121609 0.00016432 +# rPT2 -0.50445842 0.00013562 +# +# E+PT2 -231.53803974 0.00016432 +# E+rPT2 -231.43128207 0.00013562 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.753786343119605E-002 + E = -230.926823654092 + Variance = 1.99974526457182 +/- 5.589093516140861E-004 + PT norm = 0.460030736168428 +/- 6.130967893003321E-005 + PT2 = -0.611216085566985 +/- 1.643238167166964E-004 + rPT2 = -0.504458418934469 +/- 1.356223023765585E-004 + E+PT2 = -231.538039739659 +/- 1.643238167166964E-004 + E+rPT2 = -231.431282073026 +/- 1.356223023765585E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.968296669021 + Vee = 279.364477016204 + Vecp = 0.000000000000000E+000 + T = 230.797177533730 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5403 -231.57880310 + -0.5676 -231.57913853 + -0.5884 -231.57956124 + -0.6030 -231.58229681 + -0.6130 -231.58589309 + -0.6216 -231.58909808 + -0.6282 -231.59663400 + =========== =================== + +* Number of unique alpha determinants 1063 +* Number of unique beta determinants 1063 + +.. >>>>> [ RES MEM : 2.884319 GB ] [ VIRT MEM : 15.002079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.187590 s ] [ CPU TIME: 4649.038434 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1289480924606323E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -230.9268236541 0.047538 0.268E-01 + 1 -230.9847629484 0.048558 0.110E-02 + 2 -230.9853653657 0.047322 0.398E-04 + 3 -230.9854097269 0.047827 0.134E-05 + 4 -230.9854116127 0.047859 0.277E-07 + 5 -230.9854116573 0.047859 0.576E-09 + 6 -230.9854116583 0.047860 0.126E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.889389 GB ] [ VIRT MEM : 15.002079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.233520 s ] [ CPU TIME: 4654.911173 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.887608 GB ] [ VIRT MEM : 14.998169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.234022 s ] [ CPU TIME: 4654.979717 s ] <<<<< .. + +* Energy of state 1 -230.9854116582768 +* S^2 of state 1 0.4786004939838213E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.887905 GB ] [ VIRT MEM : 14.998409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.105942 s ] [ CPU TIME: 4733.210174 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.887905 GB ] [ VIRT MEM : 14.998409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.150962 s ] [ CPU TIME: 4738.970925 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9854116582768 + +.. >>>>> [ RES MEM : 2.888557 GB ] [ VIRT MEM : 14.998409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.190610 s ] [ CPU TIME: 4744.045182 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 89 + +.. >>>>> [ RES MEM : 2.888557 GB ] [ VIRT MEM : 14.998409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.234867 s ] [ CPU TIME: 4749.709788 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1106774821877479 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.523677 0.542E-03 1.866824 0.261E-02 0.174530 0.161E-03 5.7494 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.174457914626652 + ------- + +.. >>>>> [ RES MEM : 2.994644 GB ] [ VIRT MEM : 15.108032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.727195 s ] [ CPU TIME: 5569.291775 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.994644 GB ] [ VIRT MEM : 15.108032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.794790 s ] [ CPU TIME: 5577.943568 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3647385722303289 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.98541166 +# PT2 -0.53831839 0.00017074 +# rPT2 -0.45835477 0.00014538 +# +# E+PT2 -231.52373005 0.00017074 +# E+rPT2 -231.44376643 0.00014538 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.786004939838213E-002 + E = -230.985411658277 + Variance = 1.86840596247748 +/- 8.271385447323303E-004 + PT norm = 0.417681594790400 +/- 5.053332307578617E-005 + PT2 = -0.538318389075794 +/- 1.707386040867953E-004 + rPT2 = -0.458354771483591 +/- 1.453765196355046E-004 + E+PT2 = -231.523730047353 +/- 1.707386040867953E-004 + E+rPT2 = -231.443766429760 +/- 1.453765196355046E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.911788426432 + Vee = 279.246234913132 + Vecp = 0.000000000000000E+000 + T = 230.800323390029 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5045 -231.56788382 + -0.5403 -231.57214624 + -0.5676 -231.57413351 + -0.5884 -231.57536907 + -0.6030 -231.57749914 + -0.6130 -231.58009401 + -0.6216 -231.58250292 + =========== =================== + +* Number of unique alpha determinants 1841 +* Number of unique beta determinants 1842 + +.. >>>>> [ RES MEM : 2.998463 GB ] [ VIRT MEM : 15.108032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.138326 s ] [ CPU TIME: 5621.738605 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2415535971522331E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -230.9854116583 0.047860 0.286E-01 + 1 -231.0525801432 0.048928 0.125E-02 + 2 -231.0533314382 0.047897 0.170E-04 + 3 -231.0533590459 0.047842 0.452E-06 + 4 -231.0533598105 0.047851 0.106E-07 + 5 -231.0533598277 0.047855 0.296E-09 + 6 -231.0533598281 0.047855 0.589E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.006634 GB ] [ VIRT MEM : 15.117821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.216000 s ] [ CPU TIME: 5631.676532 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.004211 GB ] [ VIRT MEM : 15.112926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.216751 s ] [ CPU TIME: 5631.775229 s ] <<<<< .. + +* Energy of state 1 -231.0533598281451 +* S^2 of state 1 0.4785541503976494E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.999805 GB ] [ VIRT MEM : 15.108509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.277504 s ] [ CPU TIME: 5735.536184 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.999805 GB ] [ VIRT MEM : 15.108509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.322175 s ] [ CPU TIME: 5741.251460 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -231.0533598281451 + +.. >>>>> [ RES MEM : 3.000607 GB ] [ VIRT MEM : 15.108509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.362829 s ] [ CPU TIME: 5746.455123 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.996895 GB ] [ VIRT MEM : 15.104599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.406466 s ] [ CPU TIME: 5752.040171 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10811 +* Number of fragmented tasks 571 +* Number of threads for PT2 128 +* Memory (Gb) 0.2089586585760116 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.514561 0.936E-03 1.716888 0.622E-02 0.138241 0.120E-03 5.2401 + 14 -231.514636 0.266E-03 1.716919 0.171E-02 0.138256 0.540E-04 6.5817 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.138261830076355 + ------- + +.. >>>>> [ RES MEM : 3.242836 GB ] [ VIRT MEM : 15.347298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.930993 s ] [ CPU TIME: 6688.535360 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.242836 GB ] [ VIRT MEM : 15.347298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.974181 s ] [ CPU TIME: 6694.063782 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4496044710430629 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.05335983 +# PT2 -0.46138679 0.00021253 +# rPT2 -0.40534329 0.00018672 +# +# E+PT2 -231.51474662 0.00021253 +# E+rPT2 -231.45870311 0.00018672 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.785541503976494E-002 + E = -231.053359828145 + Variance = 1.71775792638676 +/- 1.466044319770097E-003 + PT norm = 0.371835756855571 +/- 4.831340372610109E-005 + PT2 = -0.461386790736550 +/- 2.125335123613343E-004 + rPT2 = -0.405343286180122 +/- 1.867175958514549E-004 + E+PT2 = -231.514746618882 +/- 2.125335123613343E-004 + E+rPT2 = -231.458703114325 +/- 1.867175958514549E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.875439110320 + Vee = 279.124221420096 + Vecp = 0.000000000000000E+000 + T = 230.818039397084 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4584 -231.57291393 + -0.5045 -231.57081233 + -0.5403 -231.57206306 + -0.5676 -231.57314567 + -0.5884 -231.57400108 + -0.6030 -231.57542056 + -0.6130 -231.57718379 + =========== =================== + +* Number of unique alpha determinants 3056 +* Number of unique beta determinants 3056 + +.. >>>>> [ RES MEM : 3.244736 GB ] [ VIRT MEM : 15.343388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.553473 s ] [ CPU TIME: 6767.816894 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4487082734704018E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.0533598281 0.047855 0.279E-01 + 1 -231.1285040076 0.046802 0.995E-03 + 2 -231.1292365819 0.045954 0.189E-04 + 3 -231.1292644314 0.045945 0.634E-06 + 4 -231.1292654640 0.045938 0.191E-07 + 5 -231.1292654967 0.045941 0.477E-09 + 6 -231.1292654975 0.045942 0.974E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.260590 GB ] [ VIRT MEM : 15.369774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.696686 s ] [ CPU TIME: 6786.145137 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.253269 GB ] [ VIRT MEM : 15.354134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.698064 s ] [ CPU TIME: 6786.325427 s ] <<<<< .. + +* Energy of state 1 -231.1292654975402 +* S^2 of state 1 0.4594179804225049E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.254230 GB ] [ VIRT MEM : 15.355087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.604768 s ] [ CPU TIME: 6891.844498 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.254230 GB ] [ VIRT MEM : 15.355087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.652888 s ] [ CPU TIME: 6898.003431 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -231.1292654975402 + +.. >>>>> [ RES MEM : 3.254593 GB ] [ VIRT MEM : 15.351177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.700484 s ] [ CPU TIME: 6904.096069 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.250854 GB ] [ VIRT MEM : 15.347267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.741816 s ] [ CPU TIME: 6909.386792 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 22098 +* Number of fragmented tasks 809 +* Number of threads for PT2 128 +* Memory (Gb) 0.4054540380835533 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.511879 0.767E-03 1.536475 0.132E-02 0.105640 0.266E-03 7.0756 + 15 -231.510996 0.381E-03 1.532909 0.171E-02 0.105358 0.109E-03 8.9498 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.105489194483120 + ------- + +.. >>>>> [ RES MEM : 3.648289 GB ] [ VIRT MEM : 15.733356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.831412 s ] [ CPU TIME: 8153.196676 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.648289 GB ] [ VIRT MEM : 15.733356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.874481 s ] [ CPU TIME: 8158.711088 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5406399348821336 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.12926550 +# PT2 -0.38231027 0.00040539 +# rPT2 -0.34582904 0.00036671 +# +# E+PT2 -231.51157576 0.00040539 +# E+rPT2 -231.47509454 0.00036671 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.594179804225049E-002 + E = -231.129265497540 + Variance = 1.53573502250171 +/- 1.909033643538340E-003 + PT norm = 0.324791001234826 +/- 1.598630741088366E-004 + PT2 = -0.382310266768866 +/- 4.053942034139224E-004 + rPT2 = -0.345829039918946 +/- 3.667102360086544E-004 + E+PT2 = -231.511575764309 +/- 4.053942034139224E-004 + E+rPT2 = -231.475094537459 +/- 3.667102360086544E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.824492699994 + Vee = 278.981947739954 + Vecp = 0.000000000000000E+000 + T = 230.833460997505 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4053 -231.57034283 + -0.4584 -231.57141100 + -0.5045 -231.57081939 + -0.5403 -231.57150426 + -0.5676 -231.57222441 + -0.5884 -231.57285556 + -0.6030 -231.57384762 + =========== =================== + +* Number of unique alpha determinants 5267 +* Number of unique beta determinants 5267 + +.. >>>>> [ RES MEM : 3.651524 GB ] [ VIRT MEM : 15.733356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.575723 s ] [ CPU TIME: 8247.994295 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8516274392604828E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.1292654975 0.045942 0.261E-01 + 1 -231.2079693323 0.039646 0.102E-02 + 2 -231.2087627076 0.038700 0.159E-04 + 3 -231.2087894747 0.038585 0.491E-06 + 4 -231.2087903576 0.038570 0.153E-07 + 5 -231.2087903849 0.038570 0.313E-09 + 6 -231.2087903855 0.038570 0.604E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.678574 GB ] [ VIRT MEM : 15.787079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.106567 s ] [ CPU TIME: 8315.778298 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.663982 GB ] [ VIRT MEM : 15.754845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.108565 s ] [ CPU TIME: 8316.038020 s ] <<<<< .. + +* Energy of state 1 -231.2087903855417 +* S^2 of state 1 0.3857015075383993E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.644394 GB ] [ VIRT MEM : 15.735264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.767294 s ] [ CPU TIME: 8457.978418 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.644394 GB ] [ VIRT MEM : 15.735264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.814518 s ] [ CPU TIME: 8459.116654 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -231.2087903855417 + +.. >>>>> [ RES MEM : 3.645107 GB ] [ VIRT MEM : 15.735264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.860648 s ] [ CPU TIME: 8465.022389 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.645107 GB ] [ VIRT MEM : 15.735264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.900800 s ] [ CPU TIME: 8470.162302 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 58272 +* Number of fragmented tasks 13970 +* Number of threads for PT2 128 +* Memory (Gb) 0.7984447970986366 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.515329 0.312E-02 1.337930 0.131E-01 0.077418 0.830E-03 8.3239 + 14 -231.515690 0.608E-03 1.340287 0.322E-02 0.077448 0.162E-03 9.5259 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.744756565046543E-002 + ------- + +.. >>>>> [ RES MEM : 4.194077 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.734422 s ] [ CPU TIME: 9794.353569 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.194077 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.790722 s ] [ CPU TIME: 9801.615296 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6307429906982994 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.20879039 +# PT2 -0.30689928 0.00060775 +# rPT2 -0.28483918 0.00056406 +# +# E+PT2 -231.51568967 0.00060775 +# E+rPT2 -231.49362957 0.00056406 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.857015075383993E-002 + E = -231.208790385542 + Variance = 1.34028657092038 +/- 3.220519981503298E-003 + PT norm = 0.278294027335237 +/- 2.906165033237272E-004 + PT2 = -0.306899280568509 +/- 6.077477958254408E-004 + rPT2 = -0.284839179513326 +/- 5.640625262896554E-004 + E+PT2 = -231.515689666110 +/- 6.077477958254408E-004 + E+rPT2 = -231.493629565055 +/- 5.640625262896554E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.885704741001 + Vee = 278.893985709746 + Vecp = 0.000000000000000E+000 + T = 230.903110180719 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3458 -231.58019317 + -0.4053 -231.57592035 + -0.4584 -231.57474564 + -0.5045 -231.57363776 + -0.5403 -231.57356644 + -0.5676 -231.57375097 + -0.5884 -231.57400508 + =========== =================== + +* Number of unique alpha determinants 9529 +* Number of unique beta determinants 9529 + +.. >>>>> [ RES MEM : 4.201622 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.012172 s ] [ CPU TIME: 9878.623753 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1649067476391792 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.2087903855 0.038570 0.223E-01 + 1 -231.2846279381 0.028817 0.807E-03 + 2 -231.2853664280 0.028023 0.127E-04 + 3 -231.2853902814 0.027887 0.420E-06 + 4 -231.2853911166 0.027869 0.137E-07 + 5 -231.2853911444 0.027869 0.371E-09 + 6 -231.2853911452 0.027869 0.101E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.270107 GB ] [ VIRT MEM : 16.378296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.186252 s ] [ CPU TIME: 10028.528399 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.240788 GB ] [ VIRT MEM : 16.313835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.190493 s ] [ CPU TIME: 10029.075780 s ] <<<<< .. + +* Energy of state 1 -231.2853911451775 +* S^2 of state 1 0.2786897350454307E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.199478 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.712950 s ] [ CPU TIME: 10145.301702 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.199604 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.798122 s ] [ CPU TIME: 10156.202387 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -231.2853911451775 + +.. >>>>> [ RES MEM : 4.211018 GB ] [ VIRT MEM : 16.280651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.851139 s ] [ CPU TIME: 10162.988452 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.211018 GB ] [ VIRT MEM : 16.280651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.894416 s ] [ CPU TIME: 10168.526141 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 135178 +* Number of fragmented tasks 22432 +* Number of threads for PT2 128 +* Memory (Gb) 1.584426315128803 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.521789 0.527E-03 1.130295 0.310E-02 0.054225 0.610E-04 9.6048 + 7 -231.522175 0.782E-03 1.128771 0.450E-02 0.054519 0.170E-03 11.6340 + 8 -231.522005 0.651E-03 1.128365 0.393E-02 0.054448 0.131E-03 12.9583 + 9 -231.521983 0.572E-03 1.128754 0.347E-02 0.054424 0.117E-03 14.5771 + 11 -231.521712 0.533E-03 1.127968 0.355E-02 0.054362 0.104E-03 16.3796 + 12 -231.521435 0.624E-03 1.126826 0.367E-02 0.054288 0.138E-03 17.7199 + 13 -231.521276 0.596E-03 1.125980 0.348E-02 0.054251 0.132E-03 18.9848 + 14 -231.521440 0.576E-03 1.126648 0.329E-02 0.054284 0.127E-03 20.1609 + 15 -231.521695 0.595E-03 1.127779 0.327E-02 0.054348 0.135E-03 21.5843 + 17 -231.521459 0.506E-03 1.126088 0.302E-02 0.054311 0.109E-03 23.2275 + 19 -231.520977 0.574E-03 1.123031 0.352E-02 0.054230 0.114E-03 25.3063 + 20 -231.520901 0.550E-03 1.122454 0.339E-02 0.054224 0.108E-03 26.6737 + 22 -231.520693 0.519E-03 1.121164 0.321E-02 0.054186 0.101E-03 28.1651 + 23 -231.520702 0.496E-03 1.121223 0.307E-02 0.054188 0.966E-04 29.2038 + 24 -231.520794 0.526E-03 1.122208 0.309E-02 0.054179 0.108E-03 30.2613 + 26 -231.520665 0.500E-03 1.121770 0.292E-02 0.054145 0.103E-03 32.1363 + 27 -231.520811 0.503E-03 1.122555 0.292E-02 0.054175 0.104E-03 33.5209 + 28 -231.520989 0.517E-03 1.123273 0.290E-02 0.054214 0.107E-03 34.6246 + 29 -231.521054 0.503E-03 1.123793 0.285E-02 0.054220 0.104E-03 35.9900 + 30 -231.521098 0.488E-03 1.123978 0.276E-02 0.054229 0.101E-03 37.1468 + 31 -231.521036 0.476E-03 1.123721 0.268E-02 0.054210 0.993E-04 38.2532 + 32 -231.520984 0.464E-03 1.122988 0.270E-02 0.054217 0.963E-04 39.4406 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.421669674956110E-002 + ------- + +.. >>>>> [ RES MEM : 5.337292 GB ] [ VIRT MEM : 17.408428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.033753 s ] [ CPU TIME: 15334.407501 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.337292 GB ] [ VIRT MEM : 17.408428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.077338 s ] [ CPU TIME: 15339.984915 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7159037854760919 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.28539115 +# PT2 -0.23559271 0.00046382 +# rPT2 -0.22347655 0.00043996 +# +# E+PT2 -231.52098385 0.00046382 +# E+rPT2 -231.50886769 0.00043996 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.786897350454307E-002 + E = -231.285391145177 + Variance = 1.12298834118935 +/- 2.695443572363054E-003 + PT norm = 0.232844791115372 +/- 2.068437741008321E-004 + PT2 = -0.235592705754078 +/- 4.638176821638249E-004 + rPT2 = -0.223476545648038 +/- 4.399642726148257E-004 + E+PT2 = -231.520983850932 +/- 4.638176821638249E-004 + E+rPT2 = -231.508867690826 +/- 4.399642726148257E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -944.950659593740 + Vee = 278.817493766931 + Vecp = 0.000000000000000E+000 + T = 230.967956216636 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2848 -231.56436341 + -0.3458 -231.57111288 + -0.4053 -231.57180573 + -0.4584 -231.57211208 + -0.5045 -231.57191779 + -0.5403 -231.57210928 + -0.5676 -231.57238337 + =========== =================== + +* Number of unique alpha determinants 19465 +* Number of unique beta determinants 19465 + +.. >>>>> [ RES MEM : 5.353718 GB ] [ VIRT MEM : 17.409489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.335966 s ] [ CPU TIME: 15577.509062 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3318062499165535 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.2853911452 0.027869 0.168E-01 + 1 -231.3481098291 0.014003 0.558E-03 + 2 -231.3486980830 0.013430 0.130E-04 + 3 -231.3487226788 0.013305 0.481E-06 + 4 -231.3487236558 0.013284 0.187E-07 + 5 -231.3487236957 0.013283 0.570E-09 + 6 -231.3487236970 0.013283 0.155E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.480698 GB ] [ VIRT MEM : 17.624344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.024285 s ] [ CPU TIME: 16258.846257 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.344078 GB ] [ VIRT MEM : 17.409489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.038551 s ] [ CPU TIME: 16260.688239 s ] <<<<< .. + +* Energy of state 1 -231.3487236969687 +* S^2 of state 1 0.1328331737438938E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.339977 GB ] [ VIRT MEM : 17.409489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.809249 s ] [ CPU TIME: 16385.372237 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.339977 GB ] [ VIRT MEM : 17.409489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.881522 s ] [ CPU TIME: 16394.625805 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -231.3487236969687 + +.. >>>>> [ RES MEM : 5.363132 GB ] [ VIRT MEM : 17.430981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.952340 s ] [ CPU TIME: 16403.688804 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.363132 GB ] [ VIRT MEM : 17.430981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.995740 s ] [ CPU TIME: 16409.244071 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 288178 +* Number of fragmented tasks 33594 +* Number of threads for PT2 128 +* Memory (Gb) 3.156389351189136 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.530514 0.114E-02 0.950866 0.829E-02 0.037851 0.194E-03 13.2927 + 24 -231.529437 0.543E-03 0.939286 0.384E-02 0.037881 0.103E-03 14.4629 + 26 -231.529353 0.505E-03 0.939353 0.355E-02 0.037842 0.988E-04 15.4830 + 28 -231.529490 0.534E-03 0.940463 0.350E-02 0.037849 0.107E-03 16.6408 + 29 -231.529490 0.515E-03 0.940846 0.340E-02 0.037832 0.105E-03 18.0395 + 32 -231.529564 0.483E-03 0.941863 0.326E-02 0.037819 0.954E-04 19.0835 + 35 -231.529700 0.468E-03 0.943019 0.322E-02 0.037831 0.833E-04 20.6576 + 39 -231.529756 0.440E-03 0.943425 0.306E-02 0.037835 0.760E-04 22.2034 + 41 -231.529757 0.419E-03 0.943156 0.292E-02 0.037839 0.723E-04 23.2475 + 42 -231.529731 0.421E-03 0.943030 0.290E-02 0.037836 0.730E-04 24.5562 + 47 -231.529849 0.387E-03 0.944185 0.268E-02 0.037845 0.676E-04 25.6574 + 50 -231.529878 0.391E-03 0.944607 0.270E-02 0.037839 0.668E-04 26.9341 + 53 -231.529768 0.383E-03 0.943658 0.268E-02 0.037831 0.651E-04 28.0541 + 56 -231.529678 0.368E-03 0.943087 0.256E-02 0.037818 0.629E-04 29.7688 + 63 -231.529866 0.337E-03 0.943727 0.226E-02 0.037870 0.615E-04 31.2903 + 68 -231.529805 0.314E-03 0.943540 0.211E-02 0.037851 0.575E-04 32.3675 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.785118188850164E-002 + ------- + +.. >>>>> [ RES MEM : 6.501484 GB ] [ VIRT MEM : 18.697933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.052817 s ] [ CPU TIME: 20643.577447 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.501617 GB ] [ VIRT MEM : 18.697933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.120310 s ] [ CPU TIME: 20652.215394 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7821635405603534 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.34872370 +# PT2 -0.18108165 0.00031351 +# rPT2 -0.17447747 0.00030208 +# +# E+PT2 -231.52980534 0.00031351 +# E+rPT2 -231.52320117 0.00030208 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.328331737438938E-002 + E = -231.348723696969 + Variance = 0.943540484236053 +/- 2.107215788550004E-003 + PT norm = 0.194553802040725 +/- 1.478343868026344E-004 + PT2 = -0.181081646537781 +/- 3.135130803125540E-004 + rPT2 = -0.174477468155193 +/- 3.020790319302593E-004 + E+PT2 = -231.529805343506 +/- 3.135130803125540E-004 + E+rPT2 = -231.523201165124 +/- 3.020790319302593E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.023650886280 + Vee = 278.771323275969 + Vecp = 0.000000000000000E+000 + T = 231.023785448348 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2235 -231.57424025 + -0.2848 -231.56936664 + -0.3458 -231.57148741 + -0.4053 -231.57181676 + -0.4584 -231.57201259 + -0.5045 -231.57189709 + -0.5403 -231.57203137 + =========== =================== + +* Number of unique alpha determinants 43694 +* Number of unique beta determinants 43694 + +.. >>>>> [ RES MEM : 4.987080 GB ] [ VIRT MEM : 17.053795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.432475 s ] [ CPU TIME: 20936.734421 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6884748600423336 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3487236970 0.013283 0.918E-02 + 1 -231.3859501394 0.003513 0.205E-03 + 2 -231.3862437871 0.003325 0.446E-05 + 3 -231.3862537938 0.003315 0.208E-06 + 4 -231.3862542321 0.003314 0.839E-08 + 5 -231.3862542514 0.003314 0.322E-09 + 6 -231.3862542521 0.003314 0.121E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.099800 GB ] [ VIRT MEM : 17.327374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.558417 s ] [ CPU TIME: 22025.773144 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.826538 GB ] [ VIRT MEM : 16.897675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.581506 s ] [ CPU TIME: 22028.727910 s ] <<<<< .. + +* Energy of state 1 -231.3862542521494 +* S^2 of state 1 0.3314461962988739E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.817307 GB ] [ VIRT MEM : 16.892818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.288384 s ] [ CPU TIME: 22154.833373 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.819984 GB ] [ VIRT MEM : 16.892818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.437472 s ] [ CPU TIME: 22173.919622 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -231.3862542521494 + +.. >>>>> [ RES MEM : 4.863403 GB ] [ VIRT MEM : 16.931919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.550541 s ] [ CPU TIME: 22188.391108 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.863403 GB ] [ VIRT MEM : 16.931919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.595013 s ] [ CPU TIME: 22194.084194 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 555432 +* Number of fragmented tasks 42574 +* Number of threads for PT2 128 +* Memory (Gb) 6.300315423309803 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.532992 0.751E-03 0.818946 0.477E-02 0.028481 0.218E-03 13.9295 + 9 -231.533215 0.922E-03 0.817439 0.627E-02 0.028594 0.164E-03 16.1176 + 10 -231.533152 0.761E-03 0.817682 0.539E-02 0.028555 0.137E-03 18.9536 + 13 -231.533256 0.624E-03 0.815990 0.468E-02 0.028638 0.116E-03 20.7079 + 14 -231.533302 0.579E-03 0.815733 0.433E-02 0.028671 0.112E-03 22.1043 + 15 -231.533690 0.688E-03 0.817199 0.420E-02 0.028765 0.152E-03 23.7714 + 18 -231.533381 0.607E-03 0.813952 0.407E-02 0.028763 0.133E-03 26.0930 + 19 -231.533688 0.653E-03 0.815553 0.418E-02 0.028821 0.139E-03 34.1835 + 26 -231.533461 0.588E-03 0.815480 0.346E-02 0.028748 0.129E-03 35.2492 + 27 -231.533661 0.601E-03 0.816875 0.362E-02 0.028783 0.129E-03 36.6483 + 28 -231.533680 0.579E-03 0.816722 0.349E-02 0.028796 0.125E-03 38.0430 + 29 -231.533616 0.562E-03 0.816117 0.342E-02 0.028791 0.120E-03 41.8869 + 33 -231.533583 0.513E-03 0.816189 0.314E-02 0.028776 0.109E-03 43.3954 + 34 -231.533697 0.510E-03 0.817052 0.317E-02 0.028791 0.107E-03 44.9535 + 35 -231.533680 0.496E-03 0.816952 0.308E-02 0.028791 0.104E-03 46.9617 + 36 -231.533739 0.487E-03 0.817773 0.303E-02 0.028780 0.100E-03 48.3202 + 39 -231.533803 0.461E-03 0.818616 0.294E-02 0.028777 0.941E-04 50.0444 + 40 -231.533835 0.451E-03 0.818702 0.286E-02 0.028786 0.921E-04 52.6943 + 43 -231.533860 0.434E-03 0.819189 0.285E-02 0.028776 0.879E-04 54.7547 + 45 -231.533758 0.428E-03 0.818156 0.283E-02 0.028764 0.881E-04 58.3723 + 49 -231.533905 0.376E-03 0.818947 0.248E-02 0.028786 0.790E-04 60.4046 + 51 -231.533941 0.363E-03 0.819143 0.243E-02 0.028794 0.760E-04 61.5954 + 53 -231.533973 0.350E-03 0.819315 0.234E-02 0.028799 0.735E-04 62.8479 + 55 -231.533936 0.345E-03 0.818831 0.231E-02 0.028801 0.717E-04 64.8274 + 58 -231.534167 0.340E-03 0.820201 0.230E-02 0.028844 0.688E-04 66.4227 + 61 -231.534143 0.337E-03 0.819769 0.230E-02 0.028848 0.674E-04 68.2982 + 63 -231.534219 0.330E-03 0.820263 0.225E-02 0.028863 0.660E-04 69.8853 + 67 -231.534240 0.318E-03 0.820658 0.214E-02 0.028857 0.645E-04 71.6207 + 69 -231.534246 0.319E-03 0.820549 0.211E-02 0.028860 0.640E-04 73.2729 + 71 -231.534281 0.312E-03 0.820757 0.207E-02 0.028868 0.625E-04 75.0287 + 72 -231.534304 0.309E-03 0.820870 0.204E-02 0.028872 0.617E-04 76.7674 + 75 -231.534286 0.301E-03 0.820961 0.198E-02 0.028863 0.605E-04 78.2760 + 76 -231.534246 0.300E-03 0.820617 0.199E-02 0.028860 0.598E-04 79.6717 + 80 -231.534194 0.299E-03 0.820113 0.199E-02 0.028855 0.585E-04 81.2765 + 81 -231.534154 0.298E-03 0.819890 0.198E-02 0.028848 0.583E-04 83.8796 + 84 -231.534205 0.293E-03 0.820431 0.194E-02 0.028851 0.573E-04 84.9790 + 86 -231.534158 0.290E-03 0.819703 0.197E-02 0.028860 0.555E-04 86.3711 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.885542537610664E-002 + ------- + +.. >>>>> [ RES MEM : 5.376328 GB ] [ VIRT MEM : 17.465683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.999672 s ] [ CPU TIME: 33376.377829 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.376328 GB ] [ VIRT MEM : 17.465683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296.070296 s ] [ CPU TIME: 33385.414463 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8220399035448500 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.38625425 +# PT2 -0.14789662 0.00028398 +# rPT2 -0.14374869 0.00027602 +# +# E+PT2 -231.53415087 0.00028398 +# E+rPT2 -231.53000294 0.00027602 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.314461962988739E-003 + E = -231.386254252149 + Variance = 0.819776264095959 +/- 1.926809586141950E-003 + PT norm = 0.169868847573964 +/- 1.601229450553129E-004 + PT2 = -0.147896621974998 +/- 2.839838487364854E-004 + rPT2 = -0.143748692311102 +/- 2.760191973839986E-004 + E+PT2 = -231.534150874124 +/- 2.839838487364854E-004 + E+rPT2 = -231.530002944460 +/- 2.760191973839986E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.073847432031 + Vee = 278.746186822013 + Vecp = 0.000000000000000E+000 + T = 231.061587892874 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1745 -231.56182155 + -0.2235 -231.56901479 + -0.2848 -231.56802755 + -0.3458 -231.56986769 + -0.4053 -231.57044874 + -0.4584 -231.57081259 + -0.5045 -231.57087780 + =========== =================== + +* Number of unique alpha determinants 85248 +* Number of unique beta determinants 85271 + +.. >>>>> [ RES MEM : 5.175343 GB ] [ VIRT MEM : 17.120319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.813883 s ] [ CPU TIME: 33839.019548 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.365694165229797 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3862542521 0.003314 0.337E-02 + 1 -231.3992790924 0.002003 0.176E-03 + 2 -231.3995631242 0.002263 0.130E-04 + 3 -231.3995992509 0.002459 0.148E-05 + 4 -231.3996025864 0.002515 0.759E-07 + 5 -231.3996027734 0.002515 0.416E-08 + 6 -231.3996027832 0.002514 0.258E-09 + 7 -231.3996027838 0.002514 0.185E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.809284 GB ] [ VIRT MEM : 18.059566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.562012 s ] [ CPU TIME: 36141.663287 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.233173 GB ] [ VIRT MEM : 17.200180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.608579 s ] [ CPU TIME: 36147.622635 s ] <<<<< .. + +* Energy of state 1 -231.3996027838066 +* S^2 of state 1 0.2513533067343305E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.232628 GB ] [ VIRT MEM : 17.197956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 322.980353 s ] [ CPU TIME: 36285.273214 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.127155 GB ] [ VIRT MEM : 17.069027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 323.217273 s ] [ CPU TIME: 36315.597933 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -231.3996027838066 + +.. >>>>> [ RES MEM : 5.239620 GB ] [ VIRT MEM : 17.176464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 323.420252 s ] [ CPU TIME: 36341.582579 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.239620 GB ] [ VIRT MEM : 17.176464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 323.466237 s ] [ CPU TIME: 36347.467345 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 1093040 +* Number of fragmented tasks 45830 +* Number of threads for PT2 128 +* Memory (Gb) 12.58823388516903 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.538075 0.158E-02 0.797046 0.122E-01 0.025787 0.406E-03 21.0703 + 4 -231.538366 0.111E-02 0.795847 0.829E-02 0.025937 0.318E-03 26.7741 + 5 -231.537320 0.142E-02 0.787651 0.107E-01 0.025817 0.283E-03 32.8924 + 6 -231.538275 0.146E-02 0.792482 0.986E-02 0.025994 0.268E-03 38.7826 + 7 -231.538204 0.122E-02 0.792066 0.827E-02 0.025992 0.224E-03 44.3538 + 8 -231.537984 0.103E-02 0.790463 0.718E-02 0.025955 0.185E-03 51.0767 + 9 -231.538349 0.978E-03 0.793071 0.686E-02 0.026006 0.171E-03 54.8457 + 10 -231.538667 0.931E-03 0.795264 0.651E-02 0.026051 0.159E-03 58.3128 + 11 -231.538327 0.861E-03 0.793071 0.600E-02 0.025993 0.148E-03 62.6848 + 12 -231.538429 0.791E-03 0.792989 0.546E-02 0.026034 0.141E-03 69.1024 + 13 -231.538378 0.728E-03 0.792777 0.502E-02 0.026023 0.130E-03 73.2582 + 14 -231.538232 0.689E-03 0.791764 0.475E-02 0.026007 0.121E-03 78.7816 + 15 -231.538104 0.654E-03 0.790129 0.472E-02 0.026016 0.113E-03 83.0080 + 17 -231.538220 0.599E-03 0.791371 0.442E-02 0.026022 0.101E-03 88.7457 + 18 -231.537978 0.616E-03 0.790474 0.426E-02 0.025970 0.109E-03 92.7971 + 19 -231.537858 0.594E-03 0.789546 0.413E-02 0.025949 0.105E-03 97.9427 + 20 -231.537702 0.612E-03 0.788541 0.426E-02 0.025922 0.104E-03 102.5707 + 21 -231.537610 0.589E-03 0.788351 0.405E-02 0.025898 0.102E-03 104.7602 + 22 -231.537631 0.562E-03 0.789172 0.395E-02 0.025880 0.986E-04 109.2239 + 23 -231.537583 0.539E-03 0.788537 0.383E-02 0.025878 0.941E-04 112.2491 + 24 -231.537597 0.516E-03 0.788802 0.367E-02 0.025873 0.903E-04 117.8459 + 25 -231.537569 0.495E-03 0.788526 0.353E-02 0.025870 0.866E-04 121.8942 + 26 -231.537449 0.491E-03 0.788215 0.341E-02 0.025839 0.886E-04 124.7655 + 27 -231.537369 0.479E-03 0.787098 0.346E-02 0.025843 0.853E-04 128.0623 + 28 -231.537280 0.470E-03 0.786424 0.341E-02 0.025832 0.829E-04 134.3393 + 29 -231.537413 0.473E-03 0.787277 0.340E-02 0.025853 0.827E-04 139.3820 + 30 -231.537359 0.460E-03 0.786601 0.335E-02 0.025851 0.799E-04 143.7872 + 31 -231.537380 0.426E-03 0.786937 0.316E-02 0.025849 0.748E-04 148.0880 + 32 -231.537347 0.414E-03 0.786579 0.308E-02 0.025845 0.725E-04 153.2472 + 33 -231.537434 0.411E-03 0.787145 0.304E-02 0.025864 0.729E-04 156.2134 + 34 -231.537502 0.404E-03 0.787568 0.298E-02 0.025875 0.715E-04 160.6558 + 35 -231.537530 0.393E-03 0.787749 0.289E-02 0.025880 0.696E-04 164.2009 + 36 -231.537512 0.383E-03 0.787557 0.282E-02 0.025880 0.676E-04 168.6077 + 37 -231.537427 0.382E-03 0.786847 0.283E-02 0.025869 0.666E-04 173.0642 + 39 -231.537376 0.368E-03 0.786210 0.273E-02 0.025868 0.653E-04 176.9206 + 40 -231.537323 0.363E-03 0.785529 0.275E-02 0.025871 0.637E-04 181.6117 + 41 -231.537282 0.356E-03 0.785193 0.270E-02 0.025870 0.621E-04 186.4142 + 42 -231.537323 0.356E-03 0.785304 0.260E-02 0.025882 0.645E-04 190.7750 + 43 -231.537497 0.389E-03 0.786442 0.278E-02 0.025907 0.680E-04 197.0962 + 45 -231.537358 0.384E-03 0.785440 0.275E-02 0.025892 0.659E-04 200.4602 + 47 -231.537390 0.383E-03 0.785842 0.276E-02 0.025890 0.649E-04 208.6284 + 48 -231.537448 0.379E-03 0.786111 0.272E-02 0.025905 0.652E-04 211.7580 + 49 -231.537470 0.372E-03 0.786141 0.266E-02 0.025912 0.643E-04 213.7230 + 50 -231.537483 0.365E-03 0.786013 0.261E-02 0.025923 0.640E-04 217.7381 + 51 -231.537502 0.365E-03 0.785921 0.257E-02 0.025937 0.639E-04 222.8537 + 52 -231.537478 0.358E-03 0.785817 0.253E-02 0.025932 0.629E-04 224.5441 + 53 -231.537514 0.353E-03 0.786208 0.251E-02 0.025931 0.617E-04 226.9382 + 54 -231.537551 0.349E-03 0.786203 0.246E-02 0.025943 0.618E-04 232.2920 + 55 -231.537470 0.352E-03 0.785491 0.252E-02 0.025936 0.611E-04 233.8787 + 56 -231.537481 0.346E-03 0.785715 0.248E-02 0.025932 0.602E-04 236.8046 + 58 -231.537544 0.344E-03 0.786113 0.245E-02 0.025940 0.598E-04 241.6342 + 59 -231.537513 0.340E-03 0.785822 0.243E-02 0.025940 0.588E-04 245.1821 + 61 -231.537485 0.332E-03 0.785536 0.239E-02 0.025939 0.570E-04 249.1240 + 62 -231.537466 0.327E-03 0.785191 0.237E-02 0.025944 0.550E-04 250.8960 + 63 -231.537448 0.322E-03 0.785244 0.233E-02 0.025935 0.549E-04 256.6545 + 65 -231.537442 0.322E-03 0.785216 0.236E-02 0.025934 0.536E-04 259.2653 + 68 -231.537386 0.311E-03 0.784836 0.231E-02 0.025927 0.516E-04 264.0133 + 69 -231.537339 0.310E-03 0.784686 0.228E-02 0.025914 0.524E-04 267.6417 + 70 -231.537302 0.308E-03 0.784565 0.225E-02 0.025905 0.524E-04 268.6968 + 71 -231.537271 0.305E-03 0.784377 0.222E-02 0.025899 0.520E-04 276.7510 + 74 -231.537319 0.297E-03 0.784608 0.218E-02 0.025908 0.502E-04 282.2465 + 76 -231.537422 0.298E-03 0.784951 0.216E-02 0.025935 0.506E-04 285.1020 + 77 -231.537429 0.295E-03 0.785083 0.214E-02 0.025933 0.500E-04 289.2664 + 78 -231.537430 0.291E-03 0.784984 0.211E-02 0.025937 0.495E-04 293.6628 + 80 -231.537459 0.287E-03 0.785195 0.206E-02 0.025941 0.505E-04 298.3125 + 81 -231.537432 0.285E-03 0.784902 0.206E-02 0.025940 0.499E-04 299.6730 + 82 -231.537394 0.284E-03 0.784656 0.205E-02 0.025935 0.496E-04 303.5110 + 84 -231.537422 0.278E-03 0.784842 0.201E-02 0.025940 0.491E-04 306.7549 + 85 -231.537451 0.277E-03 0.784962 0.199E-02 0.025946 0.490E-04 310.0516 + 86 -231.537474 0.274E-03 0.785022 0.197E-02 0.025954 0.489E-04 314.2038 + 87 -231.537543 0.280E-03 0.785532 0.201E-02 0.025963 0.493E-04 317.0719 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.595483307073215E-002 + ------- + +.. >>>>> [ RES MEM : 5.339977 GB ] [ VIRT MEM : 17.486969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 645.405503 s ] [ CPU TIME: 77021.707084 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.290760 GB ] [ VIRT MEM : 17.433479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 645.485417 s ] [ CPU TIME: 77031.934954 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8344454979963762 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.39960278 +# PT2 -0.13787624 0.00028403 +# rPT2 -0.13438821 0.00027685 +# +# E+PT2 -231.53747902 0.00028403 +# E+rPT2 -231.53399100 0.00027685 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.513533067343305E-003 + E = -231.399602783807 + Variance = 0.785040435456572 +/- 2.046427128298098E-003 + PT norm = 0.161105037384720 +/- 1.534766565031692E-004 + PT2 = -0.137876238009847 +/- 2.840324659954332E-004 + rPT2 = -0.134388214339979 +/- 2.768469496316035E-004 + E+PT2 = -231.537479021816 +/- 2.840324659954332E-004 + E+rPT2 = -231.533990998147 +/- 2.768469496316035E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.093845764298 + Vee = 278.734337936907 + Vecp = 0.000000000000000E+000 + T = 231.080086578590 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1437 -231.59124741 + -0.1745 -231.56787716 + -0.2235 -231.57039079 + -0.2848 -231.56907790 + -0.3458 -231.57030270 + -0.4053 -231.57069367 + -0.4584 -231.57095606 + =========== =================== + +* Number of unique alpha determinants 135948 +* Number of unique beta determinants 135854 + +.. >>>>> [ RES MEM : 3.822571 GB ] [ VIRT MEM : 15.932415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.265571 s ] [ CPU TIME: 77865.369163 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.549663145095110 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3996027838 0.002514 0.185E-02 + 1 -231.4069283360 0.003164 0.131E-03 + 2 -231.4071946045 0.003589 0.147E-04 + 3 -231.4072396253 0.003891 0.256E-05 + 4 -231.4072446230 0.003994 0.216E-06 + 5 -231.4072451627 0.004004 0.274E-07 + 6 -231.4072452257 0.004003 0.302E-08 + 7 -231.4072452337 0.004004 0.340E-09 + 8 -231.4072452345 0.004004 0.277E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.298069 GB ] [ VIRT MEM : 17.931358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 693.560169 s ] [ CPU TIME: 82727.562837 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.087097 GB ] [ VIRT MEM : 16.212597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 693.670565 s ] [ CPU TIME: 82741.691048 s ] <<<<< .. + +* Energy of state 1 -231.4072452345499 +* S^2 of state 1 0.4003975491017845E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.771259 GB ] [ VIRT MEM : 15.879528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 702.031516 s ] [ CPU TIME: 82928.743950 s ] <<<<< .. + +* Number of generators 1310712 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.560356 GB ] [ VIRT MEM : 15.581215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 702.445625 s ] [ CPU TIME: 82981.750401 s ] <<<<< .. + +* Number of selectors 1310712 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -231.4072452345499 + +.. >>>>> [ RES MEM : 3.756054 GB ] [ VIRT MEM : 15.759769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 702.830659 s ] [ CPU TIME: 83031.036793 s ] <<<<< .. + +* Number of generators 1310712 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.765617 GB ] [ VIRT MEM : 15.770515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 702.884253 s ] [ CPU TIME: 83037.896195 s ] <<<<< .. + +* Number of selectors 1310712 +* pt2_n_tasks_max 132 +* Number of tasks 2042691 +* Number of fragmented tasks 48405 +* Number of threads for PT2 128 +* Memory (Gb) 25.16407053261995 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.536308 0.125E-02 0.741281 0.843E-02 0.023969 0.264E-03 90.2651 + 4 -231.535986 0.853E-03 0.742844 0.584E-02 0.023800 0.235E-03 114.5002 + 5 -231.537586 0.184E-02 0.751606 0.106E-01 0.024108 0.369E-03 137.8661 + 6 -231.538741 0.192E-02 0.760911 0.130E-01 0.024248 0.332E-03 163.5048 + 7 -231.538449 0.164E-02 0.761139 0.109E-01 0.024124 0.307E-03 183.6203 + 8 -231.538470 0.137E-02 0.759692 0.941E-02 0.024183 0.259E-03 206.2525 + 9 -231.538527 0.120E-02 0.758481 0.835E-02 0.024257 0.240E-03 229.7802 + 10 -231.538614 0.108E-02 0.759027 0.746E-02 0.024267 0.214E-03 241.5514 + 11 -231.538603 0.971E-03 0.758563 0.675E-02 0.024273 0.193E-03 255.0638 + 12 -231.538818 0.910E-03 0.759767 0.637E-02 0.024303 0.173E-03 277.1250 + 13 -231.538912 0.841E-03 0.760367 0.588E-02 0.024311 0.159E-03 301.1567 + 14 -231.538916 0.777E-03 0.759909 0.545E-02 0.024335 0.149E-03 317.8090 + 15 -231.538981 0.726E-03 0.761451 0.531E-02 0.024314 0.140E-03 339.4055 + 16 -231.539005 0.678E-03 0.760732 0.501E-02 0.024352 0.136E-03 340.8732 + 17 -231.538902 0.645E-03 0.759480 0.487E-02 0.024354 0.128E-03 354.4466 + 18 -231.538897 0.608E-03 0.759556 0.459E-02 0.024353 0.120E-03 374.9856 + 19 -231.539032 0.591E-03 0.761130 0.462E-02 0.024363 0.114E-03 397.0097 + 20 -231.539065 0.567E-03 0.761943 0.452E-02 0.024342 0.109E-03 419.6392 + 21 -231.539173 0.550E-03 0.762794 0.438E-02 0.024357 0.105E-03 425.3751 + 22 -231.539226 0.527E-03 0.763961 0.434E-02 0.024339 0.102E-03 443.6320 + 23 -231.539217 0.503E-03 0.764069 0.414E-02 0.024337 0.972E-04 459.9247 + 24 -231.539348 0.499E-03 0.765824 0.434E-02 0.024331 0.932E-04 478.6933 + 25 -231.539508 0.505E-03 0.767054 0.435E-02 0.024349 0.912E-04 493.1001 + 26 -231.539648 0.505E-03 0.768297 0.436E-02 0.024368 0.897E-04 505.4562 + 27 -231.539866 0.534E-03 0.769826 0.447E-02 0.024401 0.926E-04 523.3181 + 28 -231.539886 0.514E-03 0.769696 0.430E-02 0.024416 0.904E-04 542.8877 + 29 -231.539887 0.496E-03 0.769248 0.418E-02 0.024428 0.880E-04 563.0685 + 30 -231.540172 0.559E-03 0.770477 0.422E-02 0.024493 0.107E-03 583.5303 + 31 -231.540053 0.553E-03 0.769561 0.418E-02 0.024478 0.105E-03 597.7861 + 32 -231.539789 0.598E-03 0.767568 0.452E-02 0.024444 0.107E-03 617.9294 + 33 -231.539855 0.576E-03 0.767564 0.434E-02 0.024468 0.104E-03 629.4776 + 34 -231.539722 0.574E-03 0.766646 0.431E-02 0.024447 0.103E-03 648.9077 + 35 -231.539825 0.567E-03 0.766907 0.419E-02 0.024476 0.105E-03 666.5597 + 36 -231.539766 0.554E-03 0.766768 0.407E-02 0.024461 0.103E-03 679.8503 + 37 -231.539756 0.539E-03 0.766953 0.396E-02 0.024449 0.101E-03 694.0781 + 38 -231.539704 0.527E-03 0.766863 0.386E-02 0.024432 0.994E-04 700.5364 + 39 -231.539700 0.513E-03 0.766535 0.377E-02 0.024440 0.971E-04 715.6564 + 40 -231.539627 0.506E-03 0.765958 0.372E-02 0.024429 0.953E-04 728.6409 + 41 -231.539588 0.495E-03 0.765987 0.363E-02 0.024413 0.942E-04 746.6587 + 42 -231.539657 0.488E-03 0.766128 0.354E-02 0.024432 0.939E-04 766.0898 + 43 -231.539617 0.478E-03 0.765904 0.347E-02 0.024425 0.920E-04 786.0596 + 44 -231.539535 0.474E-03 0.765450 0.340E-02 0.024408 0.912E-04 792.4724 + 45 -231.539583 0.466E-03 0.765862 0.335E-02 0.024412 0.892E-04 807.0746 + 46 -231.539611 0.457E-03 0.765940 0.328E-02 0.024420 0.876E-04 810.4430 + 47 -231.539593 0.447E-03 0.765872 0.321E-02 0.024416 0.857E-04 833.9238 + 48 -231.539568 0.439E-03 0.765577 0.315E-02 0.024416 0.839E-04 843.5043 + 49 -231.539471 0.440E-03 0.765066 0.313E-02 0.024395 0.847E-04 852.1966 + 50 -231.539473 0.432E-03 0.764891 0.307E-02 0.024402 0.832E-04 868.9400 + 51 -231.539444 0.424E-03 0.764769 0.301E-02 0.024394 0.820E-04 886.1038 + 52 -231.539526 0.414E-03 0.764939 0.291E-02 0.024417 0.820E-04 895.0334 + 53 -231.539533 0.406E-03 0.765258 0.287E-02 0.024411 0.807E-04 901.7726 + 54 -231.539588 0.402E-03 0.765745 0.286E-02 0.024415 0.793E-04 918.8958 + 55 -231.539609 0.395E-03 0.765745 0.281E-02 0.024423 0.783E-04 932.2455 + 56 -231.539599 0.388E-03 0.765754 0.276E-02 0.024419 0.769E-04 938.2062 + 58 -231.539733 0.392E-03 0.766721 0.275E-02 0.024436 0.781E-04 965.0332 + 60 -231.539581 0.394E-03 0.765701 0.277E-02 0.024413 0.773E-04 969.3785 + 61 -231.539574 0.387E-03 0.765731 0.272E-02 0.024409 0.762E-04 981.3854 + 62 -231.539553 0.383E-03 0.765525 0.269E-02 0.024410 0.746E-04 996.0814 + 63 -231.539580 0.378E-03 0.765695 0.265E-02 0.024413 0.735E-04 1013.3422 + 64 -231.539503 0.380E-03 0.765148 0.267E-02 0.024401 0.734E-04 1017.3501 + 65 -231.539495 0.374E-03 0.765091 0.263E-02 0.024399 0.722E-04 1021.9855 + 66 -231.539457 0.371E-03 0.764788 0.260E-02 0.024394 0.713E-04 1023.6686 + 67 -231.539330 0.387E-03 0.763843 0.273E-02 0.024377 0.722E-04 1034.8499 + 68 -231.539305 0.382E-03 0.763834 0.269E-02 0.024369 0.716E-04 1043.8765 + 69 -231.539278 0.377E-03 0.763683 0.266E-02 0.024364 0.707E-04 1060.0327 + 71 -231.539268 0.366E-03 0.763489 0.259E-02 0.024367 0.687E-04 1079.8324 + 72 -231.539321 0.365E-03 0.763717 0.256E-02 0.024379 0.688E-04 1087.3529 + 73 -231.539360 0.362E-03 0.763822 0.253E-02 0.024389 0.687E-04 1090.3068 + 74 -231.539360 0.357E-03 0.764018 0.250E-02 0.024383 0.680E-04 1107.2991 + 75 -231.539316 0.355E-03 0.763729 0.248E-02 0.024378 0.672E-04 1114.9356 + 76 -231.539292 0.351E-03 0.763725 0.245E-02 0.024369 0.670E-04 1124.1600 + 77 -231.539290 0.347E-03 0.763685 0.242E-02 0.024371 0.661E-04 1138.5214 + 78 -231.539350 0.348E-03 0.764390 0.249E-02 0.024371 0.653E-04 1153.9727 + 79 -231.539369 0.349E-03 0.764416 0.246E-02 0.024378 0.661E-04 1158.5569 + 80 -231.539361 0.345E-03 0.764286 0.243E-02 0.024379 0.652E-04 1176.0784 + 81 -231.539310 0.345E-03 0.764087 0.241E-02 0.024366 0.657E-04 1181.5350 + 82 -231.539386 0.349E-03 0.764489 0.242E-02 0.024380 0.666E-04 1193.9295 + 83 -231.539405 0.345E-03 0.764667 0.239E-02 0.024381 0.658E-04 1195.6202 + 84 -231.539452 0.344E-03 0.765156 0.241E-02 0.024384 0.650E-04 1210.8862 + 85 -231.539471 0.341E-03 0.765230 0.239E-02 0.024388 0.644E-04 1218.8702 + 86 -231.539463 0.337E-03 0.765159 0.236E-02 0.024388 0.636E-04 1232.5462 + 87 -231.539467 0.333E-03 0.765206 0.233E-02 0.024388 0.629E-04 1246.9381 + 88 -231.539425 0.332E-03 0.764995 0.232E-02 0.024378 0.630E-04 1248.9350 + 89 -231.539426 0.328E-03 0.764909 0.229E-02 0.024383 0.625E-04 1261.9882 + 90 -231.539358 0.332E-03 0.764479 0.231E-02 0.024371 0.629E-04 1266.5641 + 91 -231.539326 0.329E-03 0.764091 0.231E-02 0.024371 0.622E-04 1284.1566 + 92 -231.539353 0.327E-03 0.764123 0.229E-02 0.024379 0.620E-04 1294.5549 + 93 -231.539371 0.324E-03 0.764192 0.226E-02 0.024383 0.615E-04 1303.1115 + 94 -231.539400 0.322E-03 0.764435 0.225E-02 0.024386 0.609E-04 1307.7055 + 95 -231.539442 0.323E-03 0.765002 0.225E-02 0.024381 0.608E-04 1313.9919 + 96 -231.539500 0.325E-03 0.765222 0.223E-02 0.024394 0.616E-04 1322.9242 + 97 -231.539503 0.321E-03 0.765205 0.221E-02 0.024395 0.609E-04 1339.5378 + 98 -231.539479 0.319E-03 0.765116 0.219E-02 0.024389 0.606E-04 1345.2134 + 100 -231.539471 0.315E-03 0.764922 0.216E-02 0.024393 0.599E-04 1355.4699 + 101 -231.539431 0.315E-03 0.764722 0.215E-02 0.024384 0.599E-04 1359.3415 + 102 -231.539393 0.314E-03 0.764518 0.214E-02 0.024377 0.598E-04 1360.4076 + 103 -231.539383 0.311E-03 0.764435 0.212E-02 0.024377 0.592E-04 1377.0837 + 104 -231.539336 0.312E-03 0.764177 0.211E-02 0.024368 0.593E-04 1392.4738 + 105 -231.539319 0.309E-03 0.764093 0.210E-02 0.024366 0.588E-04 1408.8603 + 106 -231.539246 0.315E-03 0.763583 0.214E-02 0.024355 0.592E-04 1409.9001 + 107 -231.539200 0.315E-03 0.763350 0.213E-02 0.024345 0.594E-04 1416.0623 + 108 -231.539245 0.316E-03 0.763879 0.218E-02 0.024346 0.589E-04 1417.8518 + 109 -231.539267 0.313E-03 0.764099 0.217E-02 0.024348 0.583E-04 1424.5085 + 110 -231.539288 0.311E-03 0.764279 0.216E-02 0.024351 0.579E-04 1431.3482 + 111 -231.539276 0.309E-03 0.764189 0.214E-02 0.024349 0.574E-04 1445.3971 + 112 -231.539277 0.306E-03 0.764114 0.212E-02 0.024352 0.570E-04 1449.6798 + 113 -231.539162 0.291E-03 0.763535 0.203E-02 0.024326 0.546E-04 1465.2145 + 114 -231.539138 0.290E-03 0.763286 0.203E-02 0.024326 0.541E-04 1478.0518 + 115 -231.539132 0.287E-03 0.763277 0.201E-02 0.024324 0.537E-04 1486.1884 + 116 -231.539154 0.286E-03 0.763342 0.199E-02 0.024330 0.536E-04 1488.3541 + 117 -231.539100 0.288E-03 0.762930 0.202E-02 0.024323 0.536E-04 1490.4030 + 118 -231.539181 0.297E-03 0.763395 0.206E-02 0.024337 0.549E-04 1502.2658 + 119 -231.539169 0.295E-03 0.763226 0.205E-02 0.024338 0.545E-04 1504.4686 + 120 -231.539156 0.293E-03 0.763131 0.203E-02 0.024336 0.540E-04 1519.3727 + 121 -231.539152 0.290E-03 0.763219 0.202E-02 0.024333 0.537E-04 1523.3196 + 122 -231.539145 0.288E-03 0.763111 0.200E-02 0.024333 0.533E-04 1530.7986 + 123 -231.539190 0.289E-03 0.763393 0.201E-02 0.024342 0.535E-04 1545.2209 + 124 -231.539171 0.287E-03 0.763339 0.199E-02 0.024337 0.533E-04 1559.8123 + 125 -231.539229 0.291E-03 0.763698 0.201E-02 0.024347 0.537E-04 1574.6951 + 126 -231.539225 0.289E-03 0.763643 0.199E-02 0.024347 0.533E-04 1589.3249 + 127 -231.539255 0.288E-03 0.763741 0.198E-02 0.024355 0.534E-04 1593.0062 + 128 -231.539218 0.288E-03 0.763489 0.198E-02 0.024350 0.532E-04 1607.8390 + 129 -231.539205 0.286E-03 0.763348 0.197E-02 0.024350 0.528E-04 1611.4953 + 130 -231.539169 0.286E-03 0.763080 0.197E-02 0.024346 0.526E-04 1616.6067 + 131 -231.539188 0.285E-03 0.763190 0.196E-02 0.024349 0.523E-04 1624.3515 + 132 -231.539171 0.283E-03 0.763004 0.195E-02 0.024348 0.519E-04 1625.9918 + 133 -231.539127 0.284E-03 0.762767 0.195E-02 0.024339 0.522E-04 1628.0196 + 134 -231.539097 0.284E-03 0.762589 0.195E-02 0.024334 0.521E-04 1638.4947 + 135 -231.539130 0.283E-03 0.762809 0.195E-02 0.024340 0.520E-04 1647.5684 + 136 -231.539166 0.282E-03 0.762975 0.195E-02 0.024348 0.508E-04 1655.3885 + 137 -231.539120 0.283E-03 0.762733 0.195E-02 0.024339 0.513E-04 1669.1559 + 138 -231.539112 0.281E-03 0.762735 0.193E-02 0.024336 0.510E-04 1681.6049 + 139 -231.539123 0.280E-03 0.762741 0.192E-02 0.024340 0.508E-04 1685.4519 + 140 -231.539100 0.278E-03 0.762588 0.191E-02 0.024337 0.505E-04 1690.6203 + 141 -231.539102 0.277E-03 0.762582 0.190E-02 0.024337 0.502E-04 1694.2660 + 142 -231.539104 0.275E-03 0.762534 0.188E-02 0.024340 0.499E-04 1705.4206 + 143 -231.539088 0.273E-03 0.762511 0.187E-02 0.024335 0.497E-04 1719.2565 + 144 -231.539073 0.272E-03 0.762417 0.186E-02 0.024332 0.495E-04 1724.7589 + 145 -231.539069 0.270E-03 0.762287 0.185E-02 0.024335 0.492E-04 1729.4684 + 146 -231.539103 0.270E-03 0.762590 0.186E-02 0.024338 0.490E-04 1735.2228 + 147 -231.539100 0.268E-03 0.762532 0.185E-02 0.024338 0.486E-04 1750.3526 + 148 -231.539113 0.267E-03 0.762612 0.184E-02 0.024340 0.483E-04 1755.9683 + 149 -231.539106 0.265E-03 0.762523 0.183E-02 0.024340 0.480E-04 1768.8309 + 150 -231.539121 0.264E-03 0.762554 0.182E-02 0.024344 0.478E-04 1774.5167 + 151 -231.539116 0.262E-03 0.762577 0.181E-02 0.024342 0.476E-04 1778.6386 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.434169046423686E-002 + ------- + +.. >>>>> [ RES MEM : 5.235847 GB ] [ VIRT MEM : 17.129040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2488.743263 s ] [ CPU TIME: 310104.993585 s ] <<<<< .. + +* Number of generators 1310712 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.148361 GB ] [ VIRT MEM : 17.034294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2488.837140 s ] [ CPU TIME: 310117.009673 s ] <<<<< .. + +* Number of selectors 1310712 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8417957100143516 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.40724523 +# PT2 -0.13187035 0.00026201 +# rPT2 -0.12873668 0.00025579 +# +# E+PT2 -231.53911558 0.00026201 +# E+rPT2 -231.53598191 0.00025579 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.003975491017845E-003 + E = -231.407245234550 + Variance = 0.762577282126701 +/- 1.807249737215160E-003 + PT norm = 0.156018237601368 +/- 1.524714481365720E-004 + PT2 = -0.131870348692154 +/- 2.620122935134809E-004 + rPT2 = -0.128736680269637 +/- 2.557860291664353E-004 + E+PT2 = -231.539115583242 +/- 2.620122935134809E-004 + E+rPT2 = -231.535981914820 +/- 2.557860291664353E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.112320863355 + Vee = 278.727733417594 + Vecp = 0.000000000000000E+000 + T = 231.097523746216 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1344 -231.58133314 + -0.1437 -231.58772084 + -0.1745 -231.57054820 + -0.2235 -231.57134569 + -0.2848 -231.56986000 + -0.3458 -231.57074187 + -0.4053 -231.57100622 + =========== =================== + +* Number of unique alpha determinants 216681 +* Number of unique beta determinants 216440 + +.. >>>>> [ RES MEM : 4.875748 GB ] [ VIRT MEM : 17.112045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2500.924317 s ] [ CPU TIME: 311551.348532 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.809362836182117 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4072452345 0.004004 0.162E-02 + 1 -231.4139546367 0.004438 0.164E-03 + 2 -231.4141601379 0.004573 0.144E-04 + 3 -231.4142103109 0.004878 0.253E-05 + 4 -231.4142165649 0.004993 0.264E-06 + 5 -231.4142172195 0.005021 0.338E-07 + 6 -231.4142172954 0.005033 0.314E-08 + 7 -231.4142173059 0.005036 0.590E-09 + 8 -231.4142173074 0.005037 0.500E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.961044 GB ] [ VIRT MEM : 20.216705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2584.965418 s ] [ CPU TIME: 321334.503301 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.460999 GB ] [ VIRT MEM : 16.693253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2585.198514 s ] [ CPU TIME: 321352.501881 s ] <<<<< .. + +* Energy of state 1 -231.4142173073849 +* S^2 of state 1 0.5036833209033497E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.232342 GB ] [ VIRT MEM : 16.456882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2599.665448 s ] [ CPU TIME: 321568.927255 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.291451 GB ] [ VIRT MEM : 16.512371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2600.470014 s ] [ CPU TIME: 321660.991436 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -231.4142173073849 + +.. >>>>> [ RES MEM : 4.682255 GB ] [ VIRT MEM : 16.873543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2601.309059 s ] [ CPU TIME: 321768.392194 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.701607 GB ] [ VIRT MEM : 16.895031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2601.371455 s ] [ CPU TIME: 321776.379933 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* Number of tasks 3876701 +* Number of fragmented tasks 50570 +* Number of threads for PT2 128 +* Memory (Gb) 50.31567813150585 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.544223 0.329E-02 0.768021 0.250E-01 0.023383 0.457E-03 260.8486 + 4 -231.543618 0.230E-02 0.764875 0.171E-01 0.023262 0.334E-03 332.9355 + 5 -231.542820 0.200E-02 0.758850 0.147E-01 0.023157 0.291E-03 400.8289 + 6 -231.542760 0.161E-02 0.757219 0.120E-01 0.023171 0.235E-03 468.0230 + 7 -231.542521 0.137E-02 0.756386 0.101E-01 0.023120 0.204E-03 534.7112 + 8 -231.542159 0.125E-02 0.752363 0.958E-02 0.023123 0.184E-03 608.6684 + 9 -231.542597 0.119E-02 0.756456 0.941E-02 0.023158 0.165E-03 672.6359 + 10 -231.542324 0.110E-02 0.754352 0.866E-02 0.023126 0.151E-03 708.9140 + 11 -231.542035 0.103E-02 0.753146 0.791E-02 0.023064 0.150E-03 747.9705 + 12 -231.541699 0.994E-03 0.750717 0.755E-02 0.023020 0.146E-03 811.4140 + 13 -231.541019 0.115E-02 0.745907 0.850E-02 0.022931 0.162E-03 872.4884 + 14 -231.541236 0.108E-02 0.747364 0.799E-02 0.022971 0.155E-03 936.7123 + 15 -231.541058 0.102E-02 0.746961 0.744E-02 0.022920 0.153E-03 992.1426 + 16 -231.541487 0.105E-02 0.749831 0.754E-02 0.022979 0.155E-03 997.2618 + 17 -231.541521 0.986E-03 0.750909 0.716E-02 0.022968 0.146E-03 1040.7046 + 18 -231.541795 0.970E-03 0.752031 0.684E-02 0.023033 0.153E-03 1098.3657 + 19 -231.541650 0.928E-03 0.750622 0.662E-02 0.023029 0.144E-03 1160.2102 + 20 -231.541613 0.896E-03 0.751157 0.636E-02 0.023001 0.142E-03 1223.1913 + 21 -231.541447 0.868E-03 0.750010 0.615E-02 0.022973 0.138E-03 1237.9123 + 22 -231.541386 0.829E-03 0.749681 0.587E-02 0.022956 0.133E-03 1294.0614 + 23 -231.541513 0.802E-03 0.750944 0.575E-02 0.022969 0.127E-03 1338.0279 + 24 -231.541578 0.770E-03 0.751278 0.551E-02 0.022981 0.123E-03 1390.1220 + 25 -231.541461 0.748E-03 0.750613 0.533E-02 0.022958 0.120E-03 1441.1998 + 26 -231.541756 0.778E-03 0.752734 0.555E-02 0.023002 0.123E-03 1468.7860 + 27 -231.541876 0.758E-03 0.753284 0.537E-02 0.023027 0.121E-03 1526.2309 + 28 -231.541851 0.731E-03 0.752635 0.521E-02 0.023033 0.117E-03 1588.7435 + 29 -231.541952 0.712E-03 0.753337 0.508E-02 0.023052 0.114E-03 1646.2847 + 30 -231.542312 0.778E-03 0.755044 0.520E-02 0.023125 0.132E-03 1706.0136 + 31 -231.542061 0.793E-03 0.753610 0.523E-02 0.023079 0.136E-03 1744.7302 + 32 -231.542159 0.766E-03 0.753822 0.504E-02 0.023105 0.133E-03 1807.3708 + 33 -231.542112 0.743E-03 0.753525 0.489E-02 0.023098 0.129E-03 1839.3634 + 34 -231.541902 0.751E-03 0.752081 0.496E-02 0.023067 0.129E-03 1898.8660 + 35 -231.541837 0.732E-03 0.751434 0.486E-02 0.023064 0.125E-03 1947.2684 + 36 -231.541812 0.712E-03 0.751178 0.473E-02 0.023062 0.121E-03 1996.5055 + 37 -231.541797 0.693E-03 0.751164 0.460E-02 0.023059 0.118E-03 2024.8715 + 38 -231.541664 0.687E-03 0.750423 0.454E-02 0.023035 0.117E-03 2053.3297 + 39 -231.541557 0.678E-03 0.749679 0.448E-02 0.023020 0.115E-03 2089.8071 + 40 -231.541524 0.661E-03 0.749207 0.440E-02 0.023024 0.112E-03 2131.4602 + 41 -231.541460 0.648E-03 0.748580 0.433E-02 0.023017 0.110E-03 2187.4310 + 42 -231.541553 0.639E-03 0.748724 0.423E-02 0.023043 0.110E-03 2242.3990 + 43 -231.541470 0.632E-03 0.748259 0.418E-02 0.023024 0.109E-03 2303.9703 + 44 -231.541464 0.617E-03 0.747878 0.410E-02 0.023034 0.107E-03 2318.1165 + 45 -231.541418 0.605E-03 0.747768 0.401E-02 0.023020 0.106E-03 2364.6800 + 47 -231.541472 0.599E-03 0.748047 0.387E-02 0.023031 0.108E-03 2424.2845 + 48 -231.541508 0.588E-03 0.748157 0.379E-02 0.023040 0.106E-03 2457.2989 + 49 -231.541396 0.586E-03 0.747405 0.378E-02 0.023023 0.105E-03 2497.2502 + 50 -231.541518 0.589E-03 0.748064 0.377E-02 0.023049 0.107E-03 2549.9887 + 51 -231.541484 0.579E-03 0.747676 0.372E-02 0.023047 0.105E-03 2591.1004 + 52 -231.541493 0.567E-03 0.747640 0.365E-02 0.023051 0.103E-03 2629.5725 + 53 -231.541512 0.557E-03 0.747730 0.358E-02 0.023055 0.101E-03 2656.4096 + 54 -231.541569 0.549E-03 0.747954 0.352E-02 0.023066 0.996E-04 2695.9215 + 55 -231.541569 0.539E-03 0.748022 0.345E-02 0.023064 0.978E-04 2740.6514 + 56 -231.541535 0.531E-03 0.747906 0.339E-02 0.023056 0.964E-04 2752.5376 + 57 -231.541532 0.521E-03 0.747841 0.333E-02 0.023056 0.947E-04 2760.6452 + 58 -231.541593 0.516E-03 0.748369 0.332E-02 0.023063 0.932E-04 2808.7824 + 59 -231.541505 0.514E-03 0.747614 0.335E-02 0.023052 0.924E-04 2816.4268 + 60 -231.541535 0.507E-03 0.747718 0.332E-02 0.023060 0.905E-04 2842.5222 + 61 -231.541555 0.499E-03 0.747981 0.327E-02 0.023057 0.890E-04 2879.1620 + 62 -231.541485 0.496E-03 0.747584 0.325E-02 0.023045 0.885E-04 2912.1673 + 63 -231.541590 0.499E-03 0.748285 0.327E-02 0.023061 0.885E-04 2961.1013 + 64 -231.541574 0.491E-03 0.748273 0.322E-02 0.023054 0.873E-04 2981.9872 + 65 -231.541646 0.489E-03 0.749119 0.328E-02 0.023055 0.859E-04 2985.5916 + 66 -231.541619 0.482E-03 0.748747 0.325E-02 0.023057 0.846E-04 2991.7793 + 67 -231.541645 0.476E-03 0.748980 0.321E-02 0.023061 0.834E-04 3022.2672 + 68 -231.541588 0.472E-03 0.748679 0.318E-02 0.023051 0.829E-04 3045.7398 + 69 -231.541657 0.470E-03 0.748989 0.315E-02 0.023066 0.831E-04 3093.4113 + 70 -231.541675 0.464E-03 0.749035 0.310E-02 0.023069 0.819E-04 3101.5827 + 71 -231.541712 0.459E-03 0.749119 0.306E-02 0.023080 0.814E-04 3151.8717 + 72 -231.541679 0.453E-03 0.748923 0.302E-02 0.023074 0.805E-04 3158.6811 + 73 -231.541689 0.450E-03 0.748729 0.302E-02 0.023087 0.797E-04 3173.2084 + 74 -231.541730 0.446E-03 0.749026 0.299E-02 0.023092 0.788E-04 3225.3406 + 75 -231.541750 0.440E-03 0.749281 0.296E-02 0.023091 0.777E-04 3239.9037 + 76 -231.541736 0.434E-03 0.749330 0.292E-02 0.023084 0.770E-04 3266.1873 + 77 -231.541676 0.433E-03 0.748989 0.291E-02 0.023074 0.767E-04 3317.6516 + 78 -231.541675 0.427E-03 0.749099 0.287E-02 0.023072 0.757E-04 3359.2754 + 79 -231.541653 0.422E-03 0.748991 0.284E-02 0.023067 0.750E-04 3373.6375 + 80 -231.541634 0.418E-03 0.748851 0.280E-02 0.023063 0.741E-04 3430.9571 + 81 -231.541610 0.413E-03 0.748749 0.277E-02 0.023058 0.734E-04 3437.7415 + 82 -231.541667 0.412E-03 0.749115 0.276E-02 0.023068 0.731E-04 3480.8919 + 83 -231.541676 0.407E-03 0.749169 0.273E-02 0.023070 0.723E-04 3484.3738 + 84 -231.541739 0.407E-03 0.749492 0.271E-02 0.023083 0.725E-04 3529.2675 + 85 -231.541744 0.402E-03 0.749631 0.269E-02 0.023082 0.717E-04 3556.9330 + 86 -231.541716 0.398E-03 0.749325 0.267E-02 0.023082 0.708E-04 3595.1609 + 87 -231.541738 0.394E-03 0.749519 0.265E-02 0.023083 0.700E-04 3633.2183 + 88 -231.541731 0.393E-03 0.749492 0.262E-02 0.023084 0.700E-04 3634.6065 + 89 -231.541841 0.404E-03 0.749992 0.264E-02 0.023109 0.736E-04 3671.7960 + 90 -231.541853 0.399E-03 0.750112 0.261E-02 0.023110 0.728E-04 3687.1936 + 91 -231.541775 0.403E-03 0.749685 0.262E-02 0.023095 0.736E-04 3729.0357 + 92 -231.541744 0.399E-03 0.749471 0.260E-02 0.023091 0.728E-04 3756.2432 + 93 -231.541721 0.396E-03 0.749287 0.257E-02 0.023089 0.721E-04 3783.3567 + 94 -231.541694 0.392E-03 0.749211 0.255E-02 0.023083 0.716E-04 3791.7348 + 95 -231.541681 0.388E-03 0.749116 0.252E-02 0.023081 0.709E-04 3810.4376 + 96 -231.541774 0.396E-03 0.749500 0.253E-02 0.023102 0.733E-04 3841.3044 + 97 -231.541759 0.392E-03 0.749370 0.250E-02 0.023101 0.726E-04 3881.0032 + 98 -231.541717 0.390E-03 0.749010 0.250E-02 0.023097 0.720E-04 3890.9347 + 99 -231.541746 0.387E-03 0.749275 0.249E-02 0.023099 0.713E-04 3896.1758 + 100 -231.541708 0.385E-03 0.748987 0.248E-02 0.023095 0.707E-04 3907.1207 + 101 -231.541851 0.407E-03 0.749990 0.266E-02 0.023116 0.732E-04 3918.2962 + 102 -231.541808 0.405E-03 0.749593 0.266E-02 0.023111 0.727E-04 3921.4880 + 103 -231.541771 0.403E-03 0.749346 0.265E-02 0.023105 0.722E-04 3963.2581 + 104 -231.541688 0.405E-03 0.748871 0.265E-02 0.023089 0.716E-04 4011.4059 + 105 -231.541676 0.401E-03 0.748722 0.263E-02 0.023089 0.709E-04 4053.6400 + 106 -231.541696 0.398E-03 0.748919 0.261E-02 0.023090 0.702E-04 4059.1523 + 107 -231.541686 0.394E-03 0.748844 0.259E-02 0.023089 0.696E-04 4073.6153 + 108 -231.541728 0.392E-03 0.749105 0.258E-02 0.023096 0.693E-04 4076.4667 + 109 -231.541704 0.389E-03 0.748972 0.256E-02 0.023091 0.688E-04 4090.1620 + 110 -231.541643 0.391E-03 0.748602 0.256E-02 0.023080 0.690E-04 4113.8708 + 111 -231.541658 0.388E-03 0.748565 0.254E-02 0.023087 0.687E-04 4158.7260 + 112 -231.541654 0.384E-03 0.748593 0.251E-02 0.023083 0.682E-04 4169.0810 + 113 -231.541631 0.381E-03 0.748421 0.250E-02 0.023080 0.676E-04 4200.9808 + 114 -231.541617 0.378E-03 0.748386 0.248E-02 0.023076 0.672E-04 4237.0539 + 115 -231.541627 0.375E-03 0.748342 0.246E-02 0.023081 0.667E-04 4262.1024 + 116 -231.541607 0.372E-03 0.748230 0.244E-02 0.023077 0.663E-04 4266.6147 + 117 -231.541606 0.369E-03 0.748210 0.242E-02 0.023077 0.657E-04 4278.1761 + 118 -231.541528 0.374E-03 0.747644 0.246E-02 0.023066 0.660E-04 4296.8164 + 119 -231.541532 0.371E-03 0.747619 0.244E-02 0.023069 0.655E-04 4310.5479 + 120 -231.541495 0.370E-03 0.747394 0.243E-02 0.023062 0.654E-04 4359.4962 + 121 -231.541536 0.369E-03 0.747699 0.243E-02 0.023066 0.650E-04 4361.9475 + 122 -231.541504 0.368E-03 0.747475 0.242E-02 0.023062 0.646E-04 4390.3084 + 123 -231.541549 0.361E-03 0.747929 0.238E-02 0.023062 0.638E-04 4429.8494 + 124 -231.541530 0.359E-03 0.747729 0.237E-02 0.023060 0.633E-04 4474.6308 + 125 -231.541548 0.357E-03 0.747882 0.236E-02 0.023062 0.628E-04 4512.8541 + 126 -231.541543 0.354E-03 0.747892 0.234E-02 0.023060 0.623E-04 4553.5985 + 127 -231.541555 0.351E-03 0.748055 0.232E-02 0.023060 0.618E-04 4566.2223 + 128 -231.541599 0.351E-03 0.748300 0.232E-02 0.023068 0.618E-04 4605.1160 + 129 -231.541593 0.348E-03 0.748327 0.230E-02 0.023064 0.615E-04 4615.6770 + 130 -231.541592 0.346E-03 0.748375 0.228E-02 0.023063 0.610E-04 4620.5555 + 131 -231.541663 0.350E-03 0.748791 0.230E-02 0.023075 0.618E-04 4655.2590 + 132 -231.541666 0.348E-03 0.748823 0.229E-02 0.023075 0.613E-04 4661.7252 + 133 -231.541662 0.345E-03 0.748852 0.227E-02 0.023073 0.609E-04 4669.3961 + 134 -231.541674 0.343E-03 0.748940 0.225E-02 0.023075 0.605E-04 4696.8547 + 135 -231.541684 0.340E-03 0.748911 0.224E-02 0.023078 0.602E-04 4712.5352 + 136 -231.541683 0.338E-03 0.748945 0.222E-02 0.023077 0.597E-04 4739.6601 + 137 -231.541634 0.339E-03 0.748593 0.223E-02 0.023070 0.597E-04 4777.7191 + 138 -231.541640 0.336E-03 0.748642 0.222E-02 0.023070 0.593E-04 4805.1720 + 139 -231.541654 0.334E-03 0.748727 0.220E-02 0.023072 0.589E-04 4814.0441 + 140 -231.541666 0.332E-03 0.748780 0.219E-02 0.023074 0.585E-04 4819.3851 + 141 -231.541705 0.332E-03 0.748975 0.218E-02 0.023083 0.588E-04 4838.4116 + 142 -231.541692 0.330E-03 0.748814 0.217E-02 0.023083 0.584E-04 4870.8361 + 143 -231.541689 0.324E-03 0.748932 0.214E-02 0.023081 0.573E-04 4906.0940 + 144 -231.541664 0.323E-03 0.748772 0.213E-02 0.023077 0.571E-04 4912.9213 + 145 -231.541654 0.320E-03 0.748672 0.212E-02 0.023076 0.567E-04 4922.3566 + 146 -231.541619 0.320E-03 0.748423 0.212E-02 0.023071 0.565E-04 4954.5463 + 147 -231.541624 0.318E-03 0.748559 0.211E-02 0.023069 0.562E-04 4992.5540 + 148 -231.541598 0.317E-03 0.748405 0.210E-02 0.023064 0.560E-04 5007.4722 + 149 -231.541596 0.315E-03 0.748420 0.209E-02 0.023063 0.557E-04 5029.8456 + 150 -231.541568 0.314E-03 0.748219 0.208E-02 0.023059 0.554E-04 5037.7807 + 151 -231.541549 0.313E-03 0.748097 0.207E-02 0.023055 0.552E-04 5062.8648 + 152 -231.541518 0.312E-03 0.747918 0.207E-02 0.023050 0.551E-04 5104.5200 + 153 -231.541511 0.310E-03 0.747876 0.205E-02 0.023048 0.547E-04 5141.9731 + 154 -231.541468 0.311E-03 0.747567 0.206E-02 0.023043 0.546E-04 5175.6633 + 155 -231.541454 0.309E-03 0.747476 0.205E-02 0.023041 0.543E-04 5214.5776 + 156 -231.541446 0.307E-03 0.747390 0.204E-02 0.023039 0.540E-04 5232.6084 + 157 -231.541440 0.305E-03 0.747381 0.203E-02 0.023038 0.537E-04 5249.7231 + 158 -231.541434 0.304E-03 0.747275 0.202E-02 0.023039 0.534E-04 5265.2002 + 159 -231.541474 0.304E-03 0.747425 0.201E-02 0.023048 0.538E-04 5290.1257 + 160 -231.541530 0.306E-03 0.747740 0.200E-02 0.023058 0.545E-04 5316.6915 + 161 -231.541558 0.305E-03 0.747972 0.200E-02 0.023062 0.543E-04 5321.4434 + 162 -231.541553 0.304E-03 0.747945 0.199E-02 0.023060 0.540E-04 5333.2893 + 163 -231.541593 0.304E-03 0.748131 0.199E-02 0.023068 0.543E-04 5370.7961 + 164 -231.541624 0.304E-03 0.748352 0.199E-02 0.023073 0.541E-04 5377.5822 + 165 -231.541640 0.303E-03 0.748514 0.198E-02 0.023073 0.538E-04 5401.3182 + 166 -231.541616 0.302E-03 0.748415 0.197E-02 0.023067 0.538E-04 5405.4247 + 167 -231.541622 0.300E-03 0.748464 0.196E-02 0.023069 0.535E-04 5424.0497 + 168 -231.541598 0.299E-03 0.748300 0.196E-02 0.023065 0.533E-04 5442.3331 + 169 -231.541588 0.298E-03 0.748186 0.195E-02 0.023065 0.530E-04 5469.8678 + 170 -231.541600 0.296E-03 0.748245 0.194E-02 0.023067 0.527E-04 5511.5547 + 171 -231.541560 0.297E-03 0.747971 0.195E-02 0.023061 0.528E-04 5531.2308 + 172 -231.541544 0.296E-03 0.747818 0.194E-02 0.023060 0.525E-04 5570.0140 + 173 -231.541561 0.294E-03 0.747909 0.193E-02 0.023064 0.523E-04 5577.0383 + 174 -231.541554 0.293E-03 0.747868 0.192E-02 0.023064 0.520E-04 5601.1748 + 175 -231.541536 0.292E-03 0.747748 0.191E-02 0.023061 0.518E-04 5628.4505 + 176 -231.541525 0.290E-03 0.747735 0.190E-02 0.023057 0.516E-04 5643.2641 + 177 -231.541509 0.289E-03 0.747582 0.190E-02 0.023056 0.513E-04 5663.3715 + 179 -231.541520 0.285E-03 0.747424 0.190E-02 0.023065 0.499E-04 5672.4159 + 180 -231.541513 0.284E-03 0.747378 0.189E-02 0.023063 0.497E-04 5685.4661 + 181 -231.541531 0.283E-03 0.747494 0.188E-02 0.023067 0.495E-04 5719.7357 + 182 -231.541566 0.283E-03 0.747728 0.189E-02 0.023072 0.496E-04 5757.3399 + 183 -231.541563 0.282E-03 0.747710 0.188E-02 0.023072 0.493E-04 5766.8173 + 185 -231.541568 0.279E-03 0.747781 0.186E-02 0.023071 0.488E-04 5775.5497 + 186 -231.541559 0.278E-03 0.747670 0.185E-02 0.023070 0.485E-04 5794.1712 + 187 -231.541549 0.276E-03 0.747696 0.184E-02 0.023066 0.484E-04 5800.3890 + 188 -231.541558 0.275E-03 0.747732 0.183E-02 0.023068 0.482E-04 5823.5438 + 189 -231.541534 0.275E-03 0.747550 0.183E-02 0.023065 0.480E-04 5837.6238 + 190 -231.541570 0.276E-03 0.747667 0.183E-02 0.023075 0.487E-04 5867.7494 + 191 -231.541569 0.274E-03 0.747678 0.182E-02 0.023075 0.485E-04 5888.7025 + 192 -231.541545 0.274E-03 0.747497 0.182E-02 0.023071 0.483E-04 5896.7890 + 193 -231.541561 0.273E-03 0.747550 0.181E-02 0.023076 0.483E-04 5911.2905 + 194 -231.541552 0.272E-03 0.747454 0.180E-02 0.023076 0.481E-04 5943.3167 + 195 -231.541526 0.272E-03 0.747440 0.180E-02 0.023067 0.477E-04 5955.3128 + 196 -231.541515 0.271E-03 0.747368 0.180E-02 0.023065 0.475E-04 5965.2045 + 197 -231.541496 0.270E-03 0.747236 0.179E-02 0.023061 0.474E-04 5984.3644 + 198 -231.541477 0.269E-03 0.747091 0.179E-02 0.023059 0.472E-04 6008.1129 + 199 -231.541447 0.270E-03 0.746859 0.179E-02 0.023055 0.471E-04 6014.2738 + 200 -231.541461 0.269E-03 0.746928 0.179E-02 0.023058 0.470E-04 6023.6484 + 201 -231.541461 0.267E-03 0.746914 0.178E-02 0.023059 0.467E-04 6039.9482 + 202 -231.541441 0.267E-03 0.746737 0.178E-02 0.023057 0.465E-04 6045.9094 + 203 -231.541462 0.266E-03 0.746862 0.177E-02 0.023060 0.464E-04 6072.3830 + 204 -231.541453 0.265E-03 0.746831 0.176E-02 0.023058 0.462E-04 6082.7002 + 205 -231.541444 0.264E-03 0.746751 0.176E-02 0.023057 0.460E-04 6096.6314 + 206 -231.541436 0.263E-03 0.746656 0.175E-02 0.023057 0.458E-04 6099.8426 + 207 -231.541430 0.262E-03 0.746631 0.174E-02 0.023056 0.456E-04 6138.1443 + 208 -231.541428 0.260E-03 0.746679 0.174E-02 0.023054 0.454E-04 6141.7646 + 209 -231.541405 0.260E-03 0.746510 0.174E-02 0.023051 0.453E-04 6151.6106 + 210 -231.541405 0.259E-03 0.746483 0.173E-02 0.023052 0.451E-04 6157.5136 + 211 -231.541394 0.258E-03 0.746433 0.172E-02 0.023049 0.449E-04 6163.6164 + 212 -231.541406 0.257E-03 0.746519 0.171E-02 0.023051 0.448E-04 6169.6506 + 213 -231.541394 0.256E-03 0.746451 0.171E-02 0.023049 0.446E-04 6194.3589 + 214 -231.541414 0.256E-03 0.746592 0.170E-02 0.023052 0.445E-04 6206.8967 + 215 -231.541393 0.251E-03 0.746434 0.168E-02 0.023049 0.436E-04 6234.2576 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.304945230757150E-002 + ------- + +.. >>>>> [ RES MEM : 6.188030 GB ] [ VIRT MEM : 17.890301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8858.757755 s ] [ CPU TIME: 1118428.466961 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.188030 GB ] [ VIRT MEM : 17.890301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8858.865445 s ] [ CPU TIME: 1118435.139753 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8477113986102979 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41421731 +# PT2 -0.12717588 0.00025137 +# rPT2 -0.12431059 0.00024570 +# +# E+PT2 -231.54139319 0.00025137 +# E+rPT2 -231.53852790 0.00024570 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.036833209033497E-003 + E = -231.414217307385 + Variance = 0.746434335601136 +/- 1.682260115890838E-003 + PT norm = 0.151820460767222 +/- 1.437125808372965E-004 + PT2 = -0.127175880839486 +/- 2.513656007714685E-004 + rPT2 = -0.124310589827921 +/- 2.457022973860089E-004 + E+PT2 = -231.541393188224 +/- 2.513656007714685E-004 + E+rPT2 = -231.538527897213 +/- 2.457022973860089E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.131320622029 + Vee = 278.721467611229 + Vecp = 0.000000000000000E+000 + T = 231.115817238421 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1287 -231.61003402 + -0.1344 -231.59373541 + -0.1437 -231.59143819 + -0.1745 -231.57388415 + -0.2235 -231.57289030 + -0.2848 -231.57100931 + -0.3458 -231.57154518 + =========== =================== + +* Number of unique alpha determinants 349514 +* Number of unique beta determinants 349127 + +.. >>>>> [ RES MEM : 5.715130 GB ] [ VIRT MEM : 17.772015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8890.004852 s ] [ CPU TIME: 1122062.975662 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.178469490259886 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4142173074 0.005037 0.162E-02 + 1 -231.4211986804 0.005472 0.160E-03 + 2 -231.4213774164 0.005416 0.129E-04 + 3 -231.4214255897 0.005548 0.264E-05 + 4 -231.4214328528 0.005587 0.408E-06 + 5 -231.4214338164 0.005584 0.480E-07 + 6 -231.4214339368 0.005588 0.567E-08 + 7 -231.4214339524 0.005590 0.106E-08 + 8 -231.4214339550 0.005592 0.168E-09 + 9 -231.4214339555 0.005593 0.367E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.261543 GB ] [ VIRT MEM : 25.139141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9149.997596 s ] [ CPU TIME: 1152530.051832 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.027122 GB ] [ VIRT MEM : 18.092251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9150.451765 s ] [ CPU TIME: 1152541.182810 s ] <<<<< .. + +* Energy of state 1 -231.4214339554543 +* S^2 of state 1 0.5593140440696316E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.587315 GB ] [ VIRT MEM : 17.619553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9178.812675 s ] [ CPU TIME: 1152906.538192 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.254200 GB ] [ VIRT MEM : 16.710869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9180.333114 s ] [ CPU TIME: 1153037.427116 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -231.4214339554543 + +.. >>>>> [ RES MEM : 6.031849 GB ] [ VIRT MEM : 17.425552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9181.903925 s ] [ CPU TIME: 1153229.577384 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.070881 GB ] [ VIRT MEM : 17.468525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9181.989627 s ] [ CPU TIME: 1153234.201490 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 +* Number of tasks 7417716 +* Number of fragmented tasks 53168 +* Number of threads for PT2 128 +* Memory (Gb) 73.36915647432208 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.544598 0.204E-02 0.729331 0.131E-01 0.022094 0.391E-03 816.5812 + 4 -231.546004 0.209E-02 0.736350 0.120E-01 0.022361 0.397E-03 1019.4485 + 5 -231.544429 0.231E-02 0.729609 0.116E-01 0.022003 0.487E-03 1229.5202 + 6 -231.543894 0.195E-02 0.726590 0.986E-02 0.021919 0.403E-03 1427.3902 + 7 -231.543837 0.163E-02 0.726934 0.827E-02 0.021884 0.339E-03 1624.9074 + 8 -231.543456 0.146E-02 0.724735 0.747E-02 0.021804 0.303E-03 1815.7031 + 9 -231.543713 0.131E-02 0.726499 0.681E-02 0.021842 0.269E-03 2007.7678 + 10 -231.543588 0.117E-02 0.726887 0.608E-02 0.021786 0.247E-03 2092.9191 + 11 -231.543471 0.105E-02 0.727328 0.551E-02 0.021737 0.224E-03 2242.7984 + 12 -231.543168 0.101E-02 0.725465 0.537E-02 0.021684 0.211E-03 2439.9295 + 13 -231.542861 0.977E-03 0.723578 0.529E-02 0.021630 0.201E-03 2613.1693 + 14 -231.543134 0.945E-03 0.724771 0.504E-02 0.021685 0.194E-03 2793.3312 + 15 -231.542808 0.939E-03 0.722214 0.536E-02 0.021644 0.185E-03 2997.1130 + 17 -231.543165 0.891E-03 0.723776 0.506E-02 0.021719 0.174E-03 3123.9655 + 18 -231.543184 0.839E-03 0.724278 0.479E-02 0.021716 0.164E-03 3296.1694 + 19 -231.543265 0.797E-03 0.725201 0.462E-02 0.021717 0.155E-03 3481.9795 + 20 -231.543184 0.759E-03 0.724574 0.444E-02 0.021703 0.147E-03 3677.2840 + 21 -231.543215 0.722E-03 0.724650 0.422E-02 0.021715 0.141E-03 3720.7007 + 22 -231.542981 0.728E-03 0.723096 0.432E-02 0.021681 0.138E-03 3889.9845 + 23 -231.542873 0.704E-03 0.722792 0.414E-02 0.021650 0.136E-03 4005.8443 + 24 -231.543101 0.712E-03 0.724688 0.440E-02 0.021675 0.132E-03 4166.5878 + 25 -231.543196 0.689E-03 0.726108 0.445E-02 0.021674 0.127E-03 4301.7556 + 26 -231.543277 0.667E-03 0.726277 0.428E-02 0.021696 0.124E-03 4378.2646 + 27 -231.543188 0.648E-03 0.725686 0.416E-02 0.021681 0.120E-03 4566.2044 + 28 -231.543043 0.641E-03 0.725188 0.404E-02 0.021649 0.120E-03 4750.5288 + 29 -231.543181 0.634E-03 0.726082 0.400E-02 0.021672 0.118E-03 4922.2954 + 30 -231.543121 0.615E-03 0.725912 0.387E-02 0.021658 0.115E-03 5104.8350 + 31 -231.543102 0.596E-03 0.725269 0.375E-02 0.021671 0.112E-03 5220.7473 + 32 -231.543153 0.580E-03 0.725879 0.368E-02 0.021671 0.108E-03 5404.0950 + 33 -231.543268 0.573E-03 0.726552 0.363E-02 0.021692 0.107E-03 5506.5493 + 34 -231.543344 0.561E-03 0.726847 0.353E-02 0.021710 0.106E-03 5686.0686 + 35 -231.543317 0.546E-03 0.726216 0.349E-02 0.021717 0.103E-03 5793.8466 + 36 -231.543307 0.530E-03 0.725720 0.343E-02 0.021726 0.100E-03 5914.1353 + 37 -231.543452 0.536E-03 0.726475 0.342E-02 0.021751 0.101E-03 6004.0147 + 38 -231.543428 0.522E-03 0.726384 0.333E-02 0.021746 0.980E-04 6060.6797 + 39 -231.543516 0.531E-03 0.727203 0.338E-02 0.021749 0.984E-04 6162.6141 + 40 -231.543591 0.523E-03 0.727521 0.331E-02 0.021765 0.972E-04 6295.7630 + 41 -231.543531 0.513E-03 0.727150 0.324E-02 0.021757 0.951E-04 6466.1547 + 42 -231.543552 0.502E-03 0.727197 0.317E-02 0.021761 0.929E-04 6636.4109 + 43 -231.543507 0.492E-03 0.726806 0.312E-02 0.021757 0.908E-04 6800.3660 + 44 -231.543456 0.483E-03 0.726556 0.305E-02 0.021745 0.895E-04 6835.3332 + 45 -231.543446 0.472E-03 0.726459 0.299E-02 0.021748 0.875E-04 6947.8156 + 46 -231.543413 0.463E-03 0.726175 0.293E-02 0.021745 0.856E-04 6976.8089 + 47 -231.543453 0.455E-03 0.726350 0.288E-02 0.021753 0.842E-04 7153.3337 + 48 -231.543370 0.453E-03 0.725700 0.289E-02 0.021742 0.832E-04 7214.1632 + 49 -231.543403 0.445E-03 0.726146 0.287E-02 0.021743 0.814E-04 7303.5116 + 50 -231.543452 0.442E-03 0.726537 0.286E-02 0.021747 0.800E-04 7456.5491 + 51 -231.543360 0.443E-03 0.725939 0.287E-02 0.021732 0.799E-04 7556.6928 + 52 -231.543309 0.437E-03 0.725763 0.282E-02 0.021719 0.794E-04 7642.8500 + 53 -231.543228 0.437E-03 0.725186 0.282E-02 0.021709 0.785E-04 7701.0348 + 54 -231.543273 0.431E-03 0.725477 0.278E-02 0.021717 0.775E-04 7833.6859 + 55 -231.543299 0.424E-03 0.725682 0.274E-02 0.021720 0.762E-04 7940.1200 + 56 -231.543348 0.419E-03 0.726095 0.272E-02 0.021727 0.751E-04 7972.7084 + 57 -231.543394 0.414E-03 0.726644 0.273E-02 0.021727 0.738E-04 7996.8299 + 58 -231.543318 0.414E-03 0.726049 0.275E-02 0.021718 0.731E-04 8150.7606 + 59 -231.543287 0.408E-03 0.725837 0.271E-02 0.021715 0.719E-04 8163.6032 + 60 -231.543139 0.421E-03 0.724978 0.276E-02 0.021690 0.744E-04 8236.9925 + 61 -231.543081 0.418E-03 0.724620 0.273E-02 0.021681 0.737E-04 8339.8143 + 62 -231.543121 0.413E-03 0.725023 0.272E-02 0.021684 0.726E-04 8448.8453 + 63 -231.543078 0.409E-03 0.724711 0.269E-02 0.021678 0.717E-04 8595.4735 + 64 -231.543066 0.403E-03 0.724724 0.265E-02 0.021674 0.707E-04 8646.9508 + 65 -231.543039 0.397E-03 0.724323 0.264E-02 0.021675 0.696E-04 8673.4840 + 66 -231.543116 0.399E-03 0.724683 0.263E-02 0.021691 0.703E-04 8678.6177 + 67 -231.543079 0.394E-03 0.724468 0.259E-02 0.021684 0.696E-04 8763.7260 + 68 -231.543110 0.390E-03 0.724770 0.257E-02 0.021686 0.686E-04 8859.1636 + 69 -231.543126 0.385E-03 0.724921 0.254E-02 0.021686 0.676E-04 9013.2518 + 70 -231.543108 0.379E-03 0.724833 0.251E-02 0.021683 0.667E-04 9044.6533 + 71 -231.543064 0.377E-03 0.724633 0.248E-02 0.021673 0.665E-04 9199.3426 + 72 -231.543050 0.372E-03 0.724536 0.245E-02 0.021672 0.656E-04 9229.7351 + 73 -231.543065 0.369E-03 0.724638 0.241E-02 0.021673 0.650E-04 9292.1251 + 74 -231.543083 0.364E-03 0.724888 0.239E-02 0.021672 0.641E-04 9450.0085 + 75 -231.543088 0.360E-03 0.724996 0.236E-02 0.021671 0.632E-04 9505.5067 + 76 -231.543054 0.356E-03 0.724765 0.234E-02 0.021666 0.626E-04 9576.4232 + 77 -231.543084 0.353E-03 0.724833 0.231E-02 0.021675 0.625E-04 9733.7605 + 78 -231.543142 0.353E-03 0.725115 0.230E-02 0.021687 0.628E-04 9856.3018 + 79 -231.543090 0.352E-03 0.724820 0.229E-02 0.021677 0.628E-04 9888.3856 + 80 -231.543104 0.348E-03 0.724911 0.226E-02 0.021680 0.620E-04 10038.5447 + 81 -231.543080 0.345E-03 0.724607 0.225E-02 0.021679 0.613E-04 10074.1616 + 82 -231.543055 0.342E-03 0.724431 0.223E-02 0.021677 0.606E-04 10190.3931 + 83 -231.543022 0.339E-03 0.724373 0.221E-02 0.021669 0.604E-04 10214.9704 + 84 -231.542983 0.337E-03 0.724159 0.219E-02 0.021661 0.602E-04 10324.8228 + 85 -231.542922 0.339E-03 0.723709 0.221E-02 0.021654 0.599E-04 10392.4702 + 86 -231.542867 0.339E-03 0.723507 0.219E-02 0.021641 0.605E-04 10523.0541 + 87 -231.542934 0.342E-03 0.723944 0.221E-02 0.021652 0.608E-04 10649.0926 + 88 -231.542946 0.338E-03 0.723985 0.219E-02 0.021655 0.602E-04 10665.4649 + 89 -231.542951 0.338E-03 0.723954 0.217E-02 0.021654 0.610E-04 10749.9888 + 90 -231.542947 0.334E-03 0.723967 0.215E-02 0.021652 0.603E-04 10782.8395 + 91 -231.542953 0.330E-03 0.724051 0.212E-02 0.021651 0.597E-04 10919.0970 + 92 -231.542921 0.328E-03 0.723788 0.212E-02 0.021648 0.591E-04 11013.6677 + 93 -231.542913 0.325E-03 0.723715 0.209E-02 0.021648 0.585E-04 11082.2283 + 94 -231.542895 0.322E-03 0.723656 0.207E-02 0.021644 0.580E-04 11103.1015 + 95 -231.542895 0.318E-03 0.723688 0.205E-02 0.021642 0.574E-04 11129.5289 + 96 -231.542868 0.316E-03 0.723387 0.205E-02 0.021641 0.568E-04 11226.7719 + 97 -231.542867 0.313E-03 0.723564 0.204E-02 0.021635 0.565E-04 11355.6970 + 98 -231.542837 0.311E-03 0.723280 0.204E-02 0.021633 0.560E-04 11399.9635 + 99 -231.542849 0.308E-03 0.723394 0.202E-02 0.021634 0.554E-04 11407.9618 + 100 -231.542817 0.307E-03 0.723142 0.202E-02 0.021630 0.550E-04 11467.0525 + 101 -231.542837 0.304E-03 0.723338 0.201E-02 0.021631 0.545E-04 11500.5155 + 102 -231.542807 0.303E-03 0.723141 0.200E-02 0.021627 0.541E-04 11516.5187 + 103 -231.542770 0.302E-03 0.723074 0.198E-02 0.021616 0.548E-04 11641.1189 + 104 -231.542848 0.309E-03 0.723529 0.197E-02 0.021629 0.578E-04 11781.3478 + 105 -231.542813 0.309E-03 0.723371 0.196E-02 0.021620 0.579E-04 11907.4706 + 106 -231.542830 0.306E-03 0.723436 0.194E-02 0.021624 0.574E-04 11925.2004 + 107 -231.542801 0.305E-03 0.723255 0.193E-02 0.021620 0.570E-04 11957.8620 + 108 -231.542791 0.302E-03 0.723151 0.191E-02 0.021618 0.565E-04 11983.9688 + 109 -231.542781 0.299E-03 0.723052 0.190E-02 0.021616 0.560E-04 12022.8798 + 110 -231.542792 0.297E-03 0.723201 0.189E-02 0.021616 0.555E-04 12108.4041 + 111 -231.542796 0.294E-03 0.723125 0.187E-02 0.021619 0.551E-04 12240.2104 + 112 -231.542762 0.293E-03 0.722814 0.188E-02 0.021616 0.546E-04 12268.8828 + 113 -231.542731 0.292E-03 0.722517 0.189E-02 0.021614 0.542E-04 12387.3139 + 114 -231.542715 0.290E-03 0.722316 0.188E-02 0.021614 0.537E-04 12503.5713 + 115 -231.542715 0.288E-03 0.722337 0.187E-02 0.021614 0.533E-04 12561.3067 + 116 -231.542713 0.285E-03 0.722399 0.185E-02 0.021611 0.529E-04 12574.0545 + 117 -231.542716 0.283E-03 0.722422 0.184E-02 0.021611 0.524E-04 12596.1873 + 118 -231.542680 0.283E-03 0.722299 0.182E-02 0.021602 0.528E-04 12639.5514 + 119 -231.542629 0.285E-03 0.721958 0.184E-02 0.021593 0.530E-04 12664.0936 + 120 -231.542657 0.284E-03 0.722066 0.183E-02 0.021600 0.530E-04 12796.5932 + 121 -231.542650 0.282E-03 0.722131 0.181E-02 0.021596 0.527E-04 12813.8889 + 122 -231.542619 0.281E-03 0.721887 0.183E-02 0.021593 0.518E-04 12887.5028 + 123 -231.542585 0.281E-03 0.721656 0.183E-02 0.021588 0.516E-04 13020.1034 + 124 -231.542612 0.280E-03 0.721872 0.183E-02 0.021592 0.513E-04 13152.2887 + 125 -231.542625 0.278E-03 0.721940 0.181E-02 0.021595 0.510E-04 13274.0498 + 126 -231.542634 0.276E-03 0.721932 0.180E-02 0.021599 0.508E-04 13401.5051 + 127 -231.542639 0.273E-03 0.721955 0.178E-02 0.021601 0.504E-04 13427.7721 + 128 -231.542685 0.275E-03 0.722165 0.178E-02 0.021609 0.507E-04 13528.3007 + 129 -231.542708 0.274E-03 0.722390 0.178E-02 0.021612 0.504E-04 13553.5345 + 130 -231.542771 0.279E-03 0.722750 0.180E-02 0.021623 0.512E-04 13557.2217 + 131 -231.542757 0.277E-03 0.722642 0.179E-02 0.021621 0.508E-04 13645.8164 + 132 -231.542767 0.275E-03 0.722844 0.179E-02 0.021620 0.505E-04 13687.0739 + 133 -231.542772 0.273E-03 0.722843 0.178E-02 0.021622 0.502E-04 13717.5764 + 134 -231.542742 0.273E-03 0.722592 0.178E-02 0.021620 0.499E-04 13831.6207 + 135 -231.542719 0.272E-03 0.722543 0.177E-02 0.021613 0.500E-04 13871.8993 + 136 -231.542766 0.274E-03 0.722799 0.178E-02 0.021622 0.504E-04 13944.3354 + 137 -231.542813 0.276E-03 0.723093 0.179E-02 0.021630 0.507E-04 14072.7005 + 138 -231.542834 0.275E-03 0.723143 0.178E-02 0.021635 0.506E-04 14178.6169 + 139 -231.542799 0.275E-03 0.722918 0.178E-02 0.021630 0.505E-04 14219.1922 + 140 -231.542742 0.279E-03 0.722593 0.179E-02 0.021620 0.511E-04 14237.2548 + 141 -231.542762 0.276E-03 0.722751 0.179E-02 0.021622 0.499E-04 14280.1813 + 142 -231.542746 0.275E-03 0.722646 0.178E-02 0.021620 0.496E-04 14370.7371 + 143 -231.542734 0.273E-03 0.722653 0.176E-02 0.021616 0.494E-04 14488.8522 + 144 -231.542685 0.276E-03 0.722292 0.179E-02 0.021609 0.496E-04 14538.8740 + 145 -231.542713 0.275E-03 0.722463 0.178E-02 0.021613 0.494E-04 14569.9692 + 146 -231.542748 0.275E-03 0.722664 0.178E-02 0.021619 0.494E-04 14631.4140 + 147 -231.542743 0.274E-03 0.722614 0.177E-02 0.021619 0.491E-04 14733.7685 + 148 -231.542743 0.272E-03 0.722688 0.176E-02 0.021617 0.488E-04 14776.8186 + 149 -231.542775 0.272E-03 0.722910 0.176E-02 0.021622 0.488E-04 14881.1715 + 150 -231.542764 0.270E-03 0.722827 0.175E-02 0.021621 0.485E-04 14902.4339 + 151 -231.542782 0.269E-03 0.722921 0.174E-02 0.021625 0.483E-04 14954.2891 + 152 -231.542774 0.267E-03 0.722838 0.174E-02 0.021624 0.480E-04 15078.9504 + 153 -231.542784 0.266E-03 0.722969 0.173E-02 0.021624 0.477E-04 15161.0058 + 154 -231.542792 0.264E-03 0.723064 0.172E-02 0.021625 0.474E-04 15263.1913 + 155 -231.542788 0.263E-03 0.723055 0.171E-02 0.021624 0.471E-04 15384.8594 + 156 -231.542860 0.261E-03 0.723658 0.169E-02 0.021630 0.473E-04 15438.1487 + 157 -231.542872 0.260E-03 0.723712 0.168E-02 0.021632 0.471E-04 15505.4996 + 158 -231.542894 0.259E-03 0.723894 0.168E-02 0.021635 0.468E-04 15535.2990 + 159 -231.542938 0.261E-03 0.724272 0.171E-02 0.021639 0.467E-04 15619.1992 + 160 -231.542972 0.262E-03 0.724543 0.172E-02 0.021643 0.466E-04 15695.3783 + 161 -231.542953 0.261E-03 0.724446 0.171E-02 0.021639 0.465E-04 15714.7037 + 162 -231.542961 0.259E-03 0.724560 0.170E-02 0.021639 0.462E-04 15747.5505 + 163 -231.542981 0.259E-03 0.724705 0.170E-02 0.021642 0.460E-04 15858.7243 + 164 -231.542950 0.259E-03 0.724555 0.170E-02 0.021636 0.461E-04 15866.3058 + 165 -231.542979 0.259E-03 0.724808 0.170E-02 0.021639 0.460E-04 15931.5838 + 166 -231.542991 0.258E-03 0.724846 0.169E-02 0.021642 0.458E-04 15947.0127 + 167 -231.543024 0.258E-03 0.724998 0.169E-02 0.021649 0.460E-04 15985.7698 + 168 -231.543009 0.257E-03 0.724895 0.168E-02 0.021647 0.458E-04 16052.0296 + 169 -231.542983 0.257E-03 0.724737 0.168E-02 0.021643 0.458E-04 16150.4124 + 170 -231.543007 0.257E-03 0.724903 0.168E-02 0.021646 0.456E-04 16259.9010 + 171 -231.542921 0.260E-03 0.724336 0.169E-02 0.021634 0.463E-04 16354.4012 + 172 -231.542933 0.259E-03 0.724381 0.168E-02 0.021636 0.461E-04 16469.9779 + 173 -231.542964 0.259E-03 0.724608 0.169E-02 0.021640 0.461E-04 16490.4028 + 174 -231.543010 0.261E-03 0.724828 0.170E-02 0.021650 0.468E-04 16571.5448 + 175 -231.543024 0.260E-03 0.724948 0.169E-02 0.021651 0.465E-04 16668.1888 + 176 -231.543043 0.260E-03 0.725005 0.168E-02 0.021657 0.465E-04 16713.4786 + 177 -231.543090 0.262E-03 0.725334 0.170E-02 0.021664 0.468E-04 16768.5593 + 178 -231.543074 0.261E-03 0.725235 0.170E-02 0.021661 0.466E-04 16776.4699 + 179 -231.543087 0.260E-03 0.725329 0.169E-02 0.021663 0.464E-04 16810.2688 + 180 -231.543112 0.260E-03 0.725382 0.168E-02 0.021670 0.467E-04 16828.9265 + 181 -231.543106 0.259E-03 0.725323 0.167E-02 0.021670 0.464E-04 16932.3711 + 182 -231.543123 0.258E-03 0.725448 0.167E-02 0.021672 0.462E-04 17036.1079 + 183 -231.543119 0.256E-03 0.725370 0.166E-02 0.021673 0.460E-04 17049.4711 + 184 -231.543116 0.255E-03 0.725346 0.165E-02 0.021672 0.457E-04 17071.1962 + 185 -231.543115 0.253E-03 0.725373 0.164E-02 0.021671 0.455E-04 17094.8001 + 186 -231.543116 0.252E-03 0.725409 0.164E-02 0.021671 0.453E-04 17149.8860 + 187 -231.543115 0.251E-03 0.725437 0.163E-02 0.021670 0.450E-04 17182.3687 + 188 -231.543114 0.249E-03 0.725399 0.162E-02 0.021670 0.448E-04 17247.9608 + 189 -231.543110 0.248E-03 0.725351 0.161E-02 0.021670 0.446E-04 17311.2975 + 190 -231.543106 0.247E-03 0.725291 0.161E-02 0.021671 0.443E-04 17393.5286 + 191 -231.543102 0.246E-03 0.725230 0.161E-02 0.021672 0.440E-04 17452.4315 + 192 -231.543073 0.247E-03 0.725051 0.161E-02 0.021667 0.441E-04 17504.0691 + 193 -231.543079 0.246E-03 0.725045 0.160E-02 0.021670 0.439E-04 17550.9089 + 194 -231.543064 0.245E-03 0.724949 0.159E-02 0.021667 0.438E-04 17660.2255 + 195 -231.543068 0.243E-03 0.724965 0.159E-02 0.021668 0.435E-04 17683.0892 + 196 -231.543061 0.242E-03 0.724883 0.158E-02 0.021668 0.433E-04 17702.6339 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.166797696542648E-002 + ------- + +.. >>>>> [ RES MEM : 7.557331 GB ] [ VIRT MEM : 18.881084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26925.557969 s ] [ CPU TIME: 3415164.848073 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.627541 GB ] [ VIRT MEM : 18.959194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26925.683688 s ] [ CPU TIME: 3415164.973673 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8545072421149295 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.42143396 +# PT2 -0.12162700 0.00024232 +# rPT2 -0.11904748 0.00023718 +# +# E+PT2 -231.54306096 0.00024232 +# E+rPT2 -231.54048144 0.00023718 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.593140440696316E-003 + E = -231.421433955454 + Variance = 0.724882565006309 +/- 1.580082158950127E-003 + PT norm = 0.147200465235088 +/- 1.471685075760969E-004 + PT2 = -0.121627003153121 +/- 2.423165733893978E-004 + rPT2 = -0.119047484990554 +/- 2.371774185475893E-004 + E+PT2 = -231.543060958607 +/- 2.423165733893978E-004 + E+rPT2 = -231.540481440445 +/- 2.371774185475893E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.153233454636 + Vee = 278.716031084761 + Vecp = 0.000000000000000E+000 + T = 231.135949949427 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1243 -231.58466912 + -0.1287 -231.59556818 + -0.1344 -231.59228463 + -0.1437 -231.59132886 + -0.1745 -231.57622376 + -0.2235 -231.57411834 + -0.2848 -231.57196271 + =========== =================== + +* Number of unique alpha determinants 565593 +* Number of unique beta determinants 564200 + +.. >>>>> [ RES MEM : 8.049866 GB ] [ VIRT MEM : 20.657879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27049.934375 s ] [ CPU TIME: 3428845.307857 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.65640390664339 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4214339555 0.005593 0.172E-02 + 1 -231.4290927496 0.006033 0.190E-03 + 2 -231.4292789991 0.005901 0.129E-04 + 3 -231.4293290387 0.005950 0.340E-05 + 4 -231.4293390078 0.005923 0.673E-06 + 5 -231.4293407673 0.005889 0.937E-07 + 6 -231.4293410225 0.005884 0.123E-07 + 7 -231.4293410552 0.005884 0.158E-08 + 8 -231.4293410597 0.005885 0.233E-09 + 9 -231.4293410603 0.005886 0.353E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.452145 GB ] [ VIRT MEM : 34.665699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28056.140376 s ] [ CPU TIME: 3544124.495544 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.905212 GB ] [ VIRT MEM : 20.485992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28057.155211 s ] [ CPU TIME: 3544134.036126 s ] <<<<< .. + +* Energy of state 1 -231.4293410603096 +* S^2 of state 1 0.5885848093441974E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.896839 GB ] [ VIRT MEM : 20.485992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28112.673498 s ] [ CPU TIME: 3544759.152164 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.389683 GB ] [ VIRT MEM : 18.855118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28116.274592 s ] [ CPU TIME: 3544990.536373 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4293410603096 + +.. >>>>> [ RES MEM : 8.259628 GB ] [ VIRT MEM : 19.730129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28120.771372 s ] [ CPU TIME: 3545477.166274 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.259628 GB ] [ VIRT MEM : 19.730129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28121.075725 s ] [ CPU TIME: 3545477.470437 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 870 +* Number of tasks 13713692 +* Number of fragmented tasks 54582 +* Number of threads for PT2 128 +* Memory (Gb) 73.18246508929879 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.544017 0.170E-02 0.692953 0.121E-01 0.020065 0.540E-03 445.1370 + 4 -231.544971 0.155E-02 0.699579 0.109E-01 0.020219 0.398E-03 500.9611 + 5 -231.545793 0.146E-02 0.706198 0.109E-01 0.020345 0.330E-03 551.6252 + 6 -231.545609 0.119E-02 0.705825 0.877E-02 0.020290 0.272E-03 599.5081 + 7 -231.545371 0.103E-02 0.705225 0.736E-02 0.020218 0.240E-03 644.8520 + 8 -231.545365 0.887E-03 0.703378 0.662E-02 0.020266 0.212E-03 726.7870 + 9 -231.545260 0.786E-03 0.700897 0.635E-02 0.020311 0.192E-03 768.3453 + 10 -231.544498 0.105E-02 0.696256 0.740E-02 0.020186 0.214E-03 771.9655 + 11 -231.544787 0.987E-03 0.698418 0.702E-02 0.020228 0.197E-03 819.0525 + 12 -231.544784 0.899E-03 0.699363 0.647E-02 0.020202 0.182E-03 863.3115 + 13 -231.544834 0.827E-03 0.700504 0.605E-02 0.020182 0.168E-03 910.3387 + 14 -231.544277 0.952E-03 0.697050 0.661E-02 0.020087 0.183E-03 944.1800 + 15 -231.544273 0.885E-03 0.696240 0.620E-02 0.020111 0.172E-03 982.0949 + 16 -231.544309 0.828E-03 0.695755 0.581E-02 0.020145 0.165E-03 986.6239 + 17 -231.544714 0.879E-03 0.699394 0.659E-02 0.020185 0.160E-03 1021.4420 + 18 -231.544800 0.833E-03 0.699933 0.623E-02 0.020207 0.152E-03 1067.8454 + 19 -231.544780 0.787E-03 0.700128 0.589E-02 0.020193 0.144E-03 1108.6561 + 20 -231.544865 0.753E-03 0.699895 0.559E-02 0.020224 0.141E-03 1152.8727 + 21 -231.545077 0.747E-03 0.700664 0.537E-02 0.020274 0.143E-03 1168.7212 + 22 -231.545076 0.712E-03 0.700793 0.512E-02 0.020268 0.136E-03 1207.1701 + 23 -231.544954 0.691E-03 0.700173 0.493E-02 0.020247 0.132E-03 1248.1379 + 24 -231.544767 0.688E-03 0.699254 0.481E-02 0.020208 0.132E-03 1270.4218 + 25 -231.544726 0.661E-03 0.698444 0.468E-02 0.020217 0.127E-03 1298.0465 + 26 -231.544902 0.659E-03 0.698984 0.453E-02 0.020266 0.132E-03 1310.3779 + 27 -231.545108 0.667E-03 0.700533 0.463E-02 0.020292 0.129E-03 1357.6739 + 28 -231.545087 0.643E-03 0.700377 0.446E-02 0.020287 0.125E-03 1387.8912 + 29 -231.544926 0.641E-03 0.699411 0.441E-02 0.020257 0.124E-03 1444.7260 + 30 -231.544743 0.646E-03 0.698175 0.444E-02 0.020229 0.123E-03 1475.1538 + 31 -231.544590 0.641E-03 0.697340 0.432E-02 0.020202 0.122E-03 1520.2477 + 32 -231.544588 0.620E-03 0.697275 0.418E-02 0.020204 0.118E-03 1548.2321 + 33 -231.544444 0.618E-03 0.696331 0.416E-02 0.020179 0.117E-03 1570.1286 + 34 -231.544552 0.610E-03 0.696886 0.407E-02 0.020199 0.116E-03 1613.0800 + 35 -231.544551 0.592E-03 0.697435 0.399E-02 0.020185 0.113E-03 1640.5818 + 36 -231.544574 0.575E-03 0.697438 0.388E-02 0.020191 0.110E-03 1680.9316 + 37 -231.544587 0.560E-03 0.697677 0.378E-02 0.020189 0.107E-03 1688.7062 + 38 -231.544617 0.545E-03 0.697966 0.369E-02 0.020192 0.104E-03 1720.4289 + 39 -231.544610 0.526E-03 0.698175 0.358E-02 0.020184 0.998E-04 1740.0844 + 40 -231.544541 0.517E-03 0.697579 0.354E-02 0.020177 0.975E-04 1766.4401 + 41 -231.544471 0.509E-03 0.696821 0.353E-02 0.020174 0.951E-04 1801.9526 + 42 -231.544356 0.511E-03 0.696073 0.353E-02 0.020157 0.944E-04 1836.9370 + 43 -231.544405 0.501E-03 0.696276 0.345E-02 0.020167 0.928E-04 1885.2094 + 44 -231.544386 0.490E-03 0.696074 0.338E-02 0.020166 0.907E-04 1896.9677 + 45 -231.544312 0.484E-03 0.695792 0.331E-02 0.020148 0.906E-04 1920.9435 + 46 -231.544260 0.477E-03 0.695542 0.325E-02 0.020138 0.891E-04 1931.0965 + 47 -231.544379 0.481E-03 0.696470 0.331E-02 0.020155 0.887E-04 1970.8044 + 48 -231.544449 0.477E-03 0.696906 0.327E-02 0.020167 0.877E-04 1981.5279 + 49 -231.544474 0.467E-03 0.697131 0.318E-02 0.020167 0.863E-04 2012.5770 + 50 -231.544550 0.463E-03 0.697651 0.316E-02 0.020180 0.855E-04 2049.0153 + 51 -231.544528 0.455E-03 0.697511 0.310E-02 0.020176 0.839E-04 2072.4183 + 52 -231.544402 0.464E-03 0.696533 0.320E-02 0.020160 0.838E-04 2101.6653 + 53 -231.544359 0.457E-03 0.696056 0.317E-02 0.020156 0.823E-04 2111.4358 + 54 -231.544547 0.486E-03 0.697205 0.332E-02 0.020188 0.867E-04 2158.3706 + 55 -231.544680 0.496E-03 0.698016 0.336E-02 0.020211 0.882E-04 2174.9645 + 56 -231.544597 0.494E-03 0.697583 0.333E-02 0.020194 0.882E-04 2179.7334 + 57 -231.544517 0.486E-03 0.697302 0.325E-02 0.020175 0.879E-04 2185.2713 + 58 -231.544497 0.478E-03 0.696928 0.322E-02 0.020177 0.863E-04 2226.5534 + 59 -231.544565 0.475E-03 0.697269 0.318E-02 0.020190 0.860E-04 2228.9191 + 60 -231.544541 0.468E-03 0.697187 0.313E-02 0.020183 0.848E-04 2249.2680 + 61 -231.544477 0.465E-03 0.696688 0.312E-02 0.020174 0.839E-04 2269.8968 + 62 -231.544497 0.457E-03 0.696961 0.308E-02 0.020174 0.826E-04 2278.9547 + 63 -231.544435 0.454E-03 0.696588 0.305E-02 0.020162 0.820E-04 2310.6265 + 64 -231.544416 0.448E-03 0.696436 0.301E-02 0.020159 0.808E-04 2318.3801 + 65 -231.544493 0.447E-03 0.696633 0.297E-02 0.020181 0.824E-04 2330.4353 + 67 -231.544412 0.438E-03 0.696177 0.292E-02 0.020165 0.807E-04 2347.6914 + 68 -231.544368 0.435E-03 0.696040 0.288E-02 0.020153 0.808E-04 2376.5042 + 69 -231.544336 0.430E-03 0.695946 0.284E-02 0.020145 0.800E-04 2419.1753 + 71 -231.544330 0.418E-03 0.695984 0.276E-02 0.020141 0.779E-04 2448.4663 + 72 -231.544272 0.417E-03 0.695443 0.278E-02 0.020135 0.770E-04 2449.6103 + 73 -231.544247 0.412E-03 0.695304 0.274E-02 0.020132 0.760E-04 2487.7125 + 74 -231.544212 0.407E-03 0.695049 0.272E-02 0.020126 0.752E-04 2489.8121 + 75 -231.544166 0.405E-03 0.694733 0.270E-02 0.020118 0.746E-04 2507.8445 + 76 -231.544160 0.399E-03 0.694548 0.267E-02 0.020121 0.736E-04 2525.4906 + 77 -231.544109 0.397E-03 0.694195 0.265E-02 0.020113 0.730E-04 2556.4646 + 78 -231.544128 0.392E-03 0.694421 0.263E-02 0.020113 0.720E-04 2583.1689 + 79 -231.544090 0.389E-03 0.694226 0.260E-02 0.020105 0.716E-04 2589.0164 + 80 -231.544241 0.413E-03 0.695034 0.269E-02 0.020134 0.764E-04 2639.4968 + 82 -231.544338 0.410E-03 0.695378 0.264E-02 0.020157 0.765E-04 2676.8591 + 83 -231.544314 0.405E-03 0.695408 0.261E-02 0.020148 0.761E-04 2679.4720 + 84 -231.544343 0.401E-03 0.695455 0.258E-02 0.020157 0.758E-04 2711.5993 + 85 -231.544347 0.397E-03 0.695432 0.255E-02 0.020159 0.749E-04 2739.7079 + 86 -231.544279 0.398E-03 0.695083 0.254E-02 0.020145 0.752E-04 2759.5192 + 87 -231.544325 0.396E-03 0.695489 0.255E-02 0.020149 0.744E-04 2781.2106 + 88 -231.544317 0.391E-03 0.695431 0.252E-02 0.020148 0.736E-04 2789.2642 + 89 -231.544309 0.387E-03 0.695288 0.250E-02 0.020149 0.728E-04 2801.7783 + 90 -231.544298 0.381E-03 0.695367 0.247E-02 0.020143 0.713E-04 2847.8910 + 92 -231.544345 0.376E-03 0.695534 0.242E-02 0.020153 0.705E-04 2874.3860 + 94 -231.544419 0.372E-03 0.696096 0.241E-02 0.020161 0.696E-04 2892.8359 + 95 -231.544456 0.370E-03 0.696315 0.239E-02 0.020167 0.691E-04 2900.0588 + 96 -231.544456 0.366E-03 0.696220 0.237E-02 0.020169 0.684E-04 2926.1727 + 97 -231.544428 0.363E-03 0.695930 0.236E-02 0.020168 0.677E-04 2952.1095 + 98 -231.544366 0.365E-03 0.695573 0.236E-02 0.020157 0.679E-04 2976.3787 + 100 -231.544395 0.361E-03 0.695726 0.234E-02 0.020163 0.671E-04 2988.6128 + 101 -231.544386 0.358E-03 0.695675 0.232E-02 0.020161 0.664E-04 2990.1558 + 103 -231.544335 0.353E-03 0.695202 0.230E-02 0.020156 0.652E-04 3028.0760 + 104 -231.544296 0.352E-03 0.694960 0.229E-02 0.020150 0.649E-04 3064.3333 + 105 -231.544337 0.351E-03 0.695319 0.230E-02 0.020154 0.644E-04 3082.0260 + 106 -231.544394 0.347E-03 0.695600 0.226E-02 0.020166 0.638E-04 3085.9398 + 107 -231.544414 0.344E-03 0.695668 0.224E-02 0.020171 0.634E-04 3096.5393 + 108 -231.544424 0.341E-03 0.695680 0.222E-02 0.020175 0.629E-04 3102.1091 + 109 -231.544406 0.338E-03 0.695719 0.220E-02 0.020167 0.628E-04 3112.6414 + 110 -231.544386 0.336E-03 0.695576 0.219E-02 0.020164 0.623E-04 3136.6734 + 111 -231.544396 0.333E-03 0.695550 0.217E-02 0.020168 0.619E-04 3151.7263 + 112 -231.544400 0.330E-03 0.695527 0.215E-02 0.020170 0.614E-04 3155.6978 + 113 -231.544383 0.327E-03 0.695422 0.213E-02 0.020167 0.609E-04 3189.9874 + 114 -231.544405 0.325E-03 0.695697 0.213E-02 0.020168 0.603E-04 3208.6968 + 115 -231.544381 0.323E-03 0.695506 0.212E-02 0.020164 0.599E-04 3226.9931 + 116 -231.544379 0.321E-03 0.695512 0.210E-02 0.020164 0.594E-04 3229.7989 + 117 -231.544375 0.318E-03 0.695521 0.208E-02 0.020163 0.589E-04 3235.3076 + 118 -231.544350 0.316E-03 0.695314 0.208E-02 0.020160 0.585E-04 3253.2207 + 120 -231.544387 0.313E-03 0.695629 0.208E-02 0.020163 0.576E-04 3273.9159 + 121 -231.544409 0.311E-03 0.695904 0.208E-02 0.020163 0.571E-04 3278.0076 + 122 -231.544494 0.320E-03 0.696470 0.214E-02 0.020177 0.581E-04 3300.7211 + 123 -231.544506 0.318E-03 0.696560 0.212E-02 0.020178 0.577E-04 3324.2393 + 124 -231.544495 0.316E-03 0.696542 0.210E-02 0.020175 0.573E-04 3353.8734 + 125 -231.544550 0.318E-03 0.696831 0.211E-02 0.020186 0.580E-04 3377.0956 + 126 -231.544514 0.323E-03 0.696586 0.213E-02 0.020181 0.589E-04 3406.0483 + 128 -231.544459 0.321E-03 0.696143 0.212E-02 0.020175 0.582E-04 3429.0434 + 129 -231.544421 0.321E-03 0.695905 0.212E-02 0.020169 0.580E-04 3442.8608 + 131 -231.544440 0.317E-03 0.696130 0.210E-02 0.020169 0.572E-04 3465.3816 + 132 -231.544465 0.315E-03 0.696289 0.209E-02 0.020173 0.569E-04 3478.9058 + 134 -231.544431 0.314E-03 0.696114 0.207E-02 0.020167 0.566E-04 3494.8614 + 135 -231.544441 0.312E-03 0.696173 0.205E-02 0.020168 0.562E-04 3530.8204 + 136 -231.544518 0.319E-03 0.696653 0.210E-02 0.020181 0.573E-04 3564.4904 + 138 -231.544552 0.316E-03 0.696945 0.208E-02 0.020185 0.568E-04 3572.3097 + 139 -231.544500 0.318E-03 0.696563 0.210E-02 0.020178 0.568E-04 3588.2950 + 140 -231.544547 0.319E-03 0.696804 0.210E-02 0.020187 0.571E-04 3626.6754 + 143 -231.544521 0.314E-03 0.696642 0.205E-02 0.020183 0.563E-04 3662.2271 + 144 -231.544514 0.311E-03 0.696648 0.203E-02 0.020181 0.560E-04 3663.6078 + 146 -231.544485 0.308E-03 0.696401 0.202E-02 0.020177 0.553E-04 3669.5210 + 147 -231.544561 0.316E-03 0.696893 0.207E-02 0.020190 0.565E-04 3701.3809 + 148 -231.544541 0.314E-03 0.696741 0.206E-02 0.020188 0.561E-04 3715.9748 + 149 -231.544534 0.312E-03 0.696786 0.205E-02 0.020185 0.558E-04 3727.6499 + 150 -231.544537 0.310E-03 0.696848 0.203E-02 0.020184 0.555E-04 3736.8060 + 151 -231.544571 0.310E-03 0.697110 0.204E-02 0.020188 0.552E-04 3749.1504 + 152 -231.544612 0.310E-03 0.697353 0.204E-02 0.020196 0.554E-04 3778.0167 + 153 -231.544666 0.313E-03 0.697594 0.204E-02 0.020207 0.562E-04 3809.3127 + 154 -231.544648 0.312E-03 0.697483 0.203E-02 0.020203 0.560E-04 3817.5635 + 155 -231.544702 0.314E-03 0.697815 0.204E-02 0.020213 0.564E-04 3841.3451 + 156 -231.544712 0.312E-03 0.697916 0.203E-02 0.020213 0.560E-04 3859.6391 + 157 -231.544730 0.311E-03 0.698104 0.202E-02 0.020214 0.559E-04 3867.0045 + 158 -231.544708 0.310E-03 0.698019 0.201E-02 0.020209 0.558E-04 3872.1189 + 159 -231.544750 0.311E-03 0.698280 0.202E-02 0.020215 0.558E-04 3882.9584 + 160 -231.544736 0.309E-03 0.698206 0.201E-02 0.020213 0.555E-04 3902.5568 + 161 -231.544732 0.307E-03 0.698171 0.199E-02 0.020212 0.552E-04 3914.6176 + 162 -231.544720 0.305E-03 0.698094 0.198E-02 0.020210 0.549E-04 3975.7009 + 167 -231.544734 0.298E-03 0.698140 0.193E-02 0.020213 0.536E-04 3993.1360 + 168 -231.544690 0.299E-03 0.697896 0.193E-02 0.020205 0.538E-04 4002.4670 + 169 -231.544663 0.299E-03 0.697714 0.193E-02 0.020201 0.537E-04 4022.0350 + 170 -231.544670 0.297E-03 0.697709 0.192E-02 0.020203 0.534E-04 4095.9981 + 172 -231.544663 0.294E-03 0.697792 0.190E-02 0.020198 0.530E-04 4113.5873 + 174 -231.544633 0.289E-03 0.697444 0.188E-02 0.020198 0.519E-04 4117.2387 + 175 -231.544638 0.288E-03 0.697431 0.187E-02 0.020200 0.517E-04 4144.7641 + 177 -231.544618 0.285E-03 0.697346 0.185E-02 0.020195 0.512E-04 4163.4337 + 181 -231.544680 0.281E-03 0.697725 0.182E-02 0.020206 0.504E-04 4190.7293 + 182 -231.544706 0.280E-03 0.697975 0.183E-02 0.020208 0.502E-04 4208.2875 + 183 -231.544691 0.279E-03 0.697875 0.182E-02 0.020206 0.500E-04 4222.2163 + 185 -231.544659 0.278E-03 0.697674 0.181E-02 0.020201 0.497E-04 4223.7498 + 186 -231.544655 0.276E-03 0.697604 0.180E-02 0.020201 0.494E-04 4245.5025 + 188 -231.544645 0.275E-03 0.697464 0.180E-02 0.020202 0.491E-04 4254.4293 + 189 -231.544646 0.274E-03 0.697475 0.180E-02 0.020201 0.488E-04 4266.1095 + 190 -231.544644 0.273E-03 0.697555 0.179E-02 0.020199 0.486E-04 4284.8670 + 191 -231.544626 0.272E-03 0.697437 0.178E-02 0.020196 0.484E-04 4293.9003 + 192 -231.544629 0.270E-03 0.697463 0.177E-02 0.020197 0.482E-04 4313.0991 + 193 -231.544672 0.272E-03 0.697774 0.179E-02 0.020203 0.483E-04 4322.8663 + 194 -231.544699 0.272E-03 0.697937 0.179E-02 0.020207 0.482E-04 4348.8612 + 195 -231.544665 0.270E-03 0.697697 0.177E-02 0.020203 0.480E-04 4350.8852 + 196 -231.544653 0.269E-03 0.697663 0.176E-02 0.020200 0.479E-04 4353.0631 + 197 -231.544661 0.268E-03 0.697667 0.175E-02 0.020203 0.477E-04 4371.1483 + 198 -231.544668 0.267E-03 0.697774 0.175E-02 0.020202 0.475E-04 4394.6642 + 201 -231.544737 0.266E-03 0.698245 0.175E-02 0.020214 0.473E-04 4407.7606 + 202 -231.544730 0.265E-03 0.698197 0.174E-02 0.020213 0.471E-04 4411.1398 + 203 -231.544754 0.265E-03 0.698404 0.174E-02 0.020216 0.469E-04 4433.9783 + 204 -231.544754 0.264E-03 0.698394 0.174E-02 0.020216 0.467E-04 4436.8285 + 205 -231.544743 0.263E-03 0.698349 0.173E-02 0.020213 0.466E-04 4443.2397 + 206 -231.544730 0.262E-03 0.698213 0.172E-02 0.020212 0.464E-04 4450.1585 + 207 -231.544753 0.261E-03 0.698299 0.172E-02 0.020218 0.465E-04 4528.1608 + 214 -231.544734 0.256E-03 0.698129 0.168E-02 0.020215 0.453E-04 4530.7588 + 215 -231.544731 0.255E-03 0.698112 0.167E-02 0.020214 0.451E-04 4543.6375 + 216 -231.544780 0.258E-03 0.698385 0.169E-02 0.020223 0.458E-04 4597.4712 + 219 -231.544792 0.257E-03 0.698392 0.167E-02 0.020227 0.456E-04 4603.0419 + 220 -231.544802 0.256E-03 0.698469 0.167E-02 0.020229 0.454E-04 4618.9560 + 222 -231.544762 0.255E-03 0.698198 0.166E-02 0.020223 0.453E-04 4625.6945 + 223 -231.544762 0.254E-03 0.698169 0.166E-02 0.020224 0.452E-04 4631.8442 + 224 -231.544746 0.254E-03 0.698080 0.165E-02 0.020221 0.451E-04 4643.3087 + 226 -231.544759 0.252E-03 0.698122 0.164E-02 0.020224 0.447E-04 4661.7845 + 227 -231.544747 0.251E-03 0.697993 0.164E-02 0.020223 0.446E-04 4676.8402 + 228 -231.544730 0.250E-03 0.697839 0.164E-02 0.020221 0.444E-04 4709.9975 + 229 -231.544707 0.250E-03 0.697738 0.163E-02 0.020216 0.445E-04 4711.8530 + 230 -231.544720 0.249E-03 0.697850 0.163E-02 0.020218 0.443E-04 4726.8069 + 231 -231.544742 0.249E-03 0.697969 0.163E-02 0.020223 0.444E-04 4739.3142 + 232 -231.544728 0.249E-03 0.697909 0.162E-02 0.020220 0.443E-04 4748.9050 + 234 -231.544739 0.245E-03 0.698072 0.159E-02 0.020218 0.438E-04 4763.4712 + 236 -231.544741 0.243E-03 0.698156 0.158E-02 0.020216 0.435E-04 4778.0848 + 239 -231.544740 0.241E-03 0.698118 0.156E-02 0.020217 0.430E-04 4789.4418 + 240 -231.544739 0.240E-03 0.698109 0.156E-02 0.020216 0.428E-04 4794.1194 + 241 -231.544741 0.239E-03 0.698157 0.155E-02 0.020215 0.427E-04 4803.6812 + 242 -231.544718 0.239E-03 0.697971 0.156E-02 0.020212 0.426E-04 4813.0487 + 243 -231.544707 0.238E-03 0.697955 0.155E-02 0.020209 0.425E-04 4816.3752 + 244 -231.544722 0.237E-03 0.698088 0.155E-02 0.020211 0.423E-04 4849.6981 + 247 -231.544755 0.236E-03 0.698159 0.153E-02 0.020220 0.425E-04 4858.7905 + 248 -231.544766 0.236E-03 0.698252 0.153E-02 0.020221 0.424E-04 4874.4975 + 250 -231.544795 0.235E-03 0.698413 0.152E-02 0.020226 0.422E-04 4881.0775 + 251 -231.544767 0.235E-03 0.698226 0.153E-02 0.020222 0.423E-04 4906.0689 + 252 -231.544783 0.235E-03 0.698377 0.153E-02 0.020224 0.421E-04 4921.1976 + 253 -231.544779 0.234E-03 0.698373 0.152E-02 0.020223 0.420E-04 4922.6331 + 254 -231.544776 0.233E-03 0.698306 0.152E-02 0.020223 0.418E-04 4940.0817 + 255 -231.544787 0.233E-03 0.698377 0.151E-02 0.020225 0.417E-04 4944.4931 + 257 -231.544818 0.232E-03 0.698492 0.151E-02 0.020234 0.414E-04 4976.0720 + 258 -231.544808 0.231E-03 0.698414 0.150E-02 0.020233 0.413E-04 4982.1798 + 259 -231.544840 0.233E-03 0.698659 0.152E-02 0.020237 0.413E-04 4997.6092 + 260 -231.544826 0.232E-03 0.698596 0.151E-02 0.020234 0.412E-04 5009.5700 + 261 -231.544826 0.231E-03 0.698594 0.151E-02 0.020234 0.411E-04 5019.8982 + 262 -231.544816 0.231E-03 0.698531 0.150E-02 0.020232 0.410E-04 5022.0855 + 263 -231.544816 0.230E-03 0.698558 0.150E-02 0.020231 0.408E-04 5044.1052 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.023148793518526E-002 + ------- + +.. >>>>> [ RES MEM : 10.018539 GB ] [ VIRT MEM : 21.632648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33209.965802 s ] [ CPU TIME: 4121066.429184 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.584080 GB ] [ VIRT MEM : 21.044659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33210.292043 s ] [ CPU TIME: 4121066.755033 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.42934106 +# PT2 -0.11547470 0.00022966 +# rPT2 -0.11318480 0.00022510 +# +# E+PT2 -231.54481576 0.00022966 +# E+rPT2 -231.54252586 0.00022510 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.885848093441974E-003 + E = -231.429341060310 + Variance = 0.698557673821808 +/- 1.496265187012871E-003 + PT norm = 0.142237435069623 +/- 1.434413744434222E-004 + PT2 = -0.115474696189959 +/- 2.296559978323844E-004 + rPT2 = -0.113184799288703 +/- 2.251018524209422E-004 + E+PT2 = -231.544815756500 +/- 2.296559978323844E-004 + E+rPT2 = -231.542525859598 +/- 2.251018524209422E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.176970059478 + Vee = 278.709577541554 + Vecp = 0.000000000000000E+000 + T = 231.158232992620 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1190 -231.58199534 + -0.1243 -231.58319478 + -0.1287 -231.58945619 + -0.1344 -231.58942925 + -0.1437 -231.58984385 + -0.1745 -231.57787709 + -0.2235 -231.57512421 + =========== =================== + +Wall time: 9:13:45 + diff --git a/output/benzene.locfci.out b/output/benzene.locfci.out new file mode 100644 index 0000000..d10c36b --- /dev/null +++ b/output/benzene.locfci.out @@ -0,0 +1,7632 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform benzene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 23:47:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : benzene + + +Task server running : tcp://10.131.10.212:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000288 s ] [ CPU TIME: 0.032331 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055457 s ] [ CPU TIME: 0.423268 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060156 s ] [ CPU TIME: 1.020596 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193648 s ] [ CPU TIME: 17.974732 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216845 s ] [ CPU TIME: 20.920937 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226950 s ] [ CPU TIME: 22.196659 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237886 s ] [ CPU TIME: 23.585602 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.242078 s ] [ CPU TIME: 24.118401 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017071 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.309738 s ] [ CPU TIME: 32.656190 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.332010 s ] [ CPU TIME: 35.456461 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.354152 s ] [ CPU TIME: 38.194417 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355829 s ] [ CPU TIME: 38.408192 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017338 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.368862 s ] [ CPU TIME: 40.054528 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.478724 s ] [ CPU TIME: 49.787334 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020039 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.481321 s ] [ CPU TIME: 50.118983 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020081 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.517772 s ] [ CPU TIME: 54.750820 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020092 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.626926 s ] [ CPU TIME: 68.613074 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.714738 s ] [ CPU TIME: 79.766282 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 498.926740000000 s + wall time : 4.45066094398499 s ( x 112.101718436740 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.202328 GB ] [ VIRT MEM : 9.000156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.669293 s ] [ CPU TIME: 519.903880 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.533348 GB ] [ VIRT MEM : 14.023159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.008087 s ] [ CPU TIME: 537.777960 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.533348 GB ] [ VIRT MEM : 14.023159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.008978 s ] [ CPU TIME: 537.895235 s ] <<<<< .. + + 7.500000 % in 2.79083514213562 s 153.751041412354 MB + Molecular integrals provided: + Size of MO map 175.349361419678 MB + Number of MO integrals: 11325749 + cpu time : 419.980860000000 s + wall time : 4.21264100074768 s ( x 99.6953834721401 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.888578 s ] [ CPU TIME: 940.886522 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.903976 s ] [ CPU TIME: 942.842787 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.919914 s ] [ CPU TIME: 944.867631 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.557922 GB ] [ VIRT MEM : 9.466660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.931893 s ] [ CPU TIME: 946.390094 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.938963 s ] [ CPU TIME: 947.290800 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.972036 s ] [ CPU TIME: 951.491981 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.560955 GB ] [ VIRT MEM : 9.469646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.996210 s ] [ CPU TIME: 954.561697 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.320207 s ] [ CPU TIME: 994.210655 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.320930 s ] [ CPU TIME: 994.288849 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.892254 GB ] [ VIRT MEM : 11.602467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.373540 s ] [ CPU TIME: 997.507100 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.901165 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.497845 s ] [ CPU TIME: 1013.044618 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.901299 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.593145 s ] [ CPU TIME: 1025.245693 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.901299 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.594116 s ] [ CPU TIME: 1025.369064 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.691025 s ] [ CPU TIME: 1037.771955 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.692017 s ] [ CPU TIME: 1037.898466 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.692259 s ] [ CPU TIME: 1037.930703 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.902363 GB ] [ VIRT MEM : 11.662575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.692999 s ] [ CPU TIME: 1038.023983 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908031 GB ] [ VIRT MEM : 11.670395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.807740 s ] [ CPU TIME: 1052.598690 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.670528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.912055 s ] [ CPU TIME: 1065.839729 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.916126 s ] [ CPU TIME: 1066.357204 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.916845 s ] [ CPU TIME: 1066.447302 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.917587 s ] [ CPU TIME: 1066.542062 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.927912 s ] [ CPU TIME: 1067.855342 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.928596 s ] [ CPU TIME: 1067.941318 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.929270 s ] [ CPU TIME: 1068.028403 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.930000 s ] [ CPU TIME: 1068.119948 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.948895 s ] [ CPU TIME: 1070.521787 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908955 GB ] [ VIRT MEM : 11.673515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.952807 s ] [ CPU TIME: 1071.019231 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.950317 GB ] [ VIRT MEM : 11.732166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.964035 s ] [ CPU TIME: 1072.427753 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.950542 GB ] [ VIRT MEM : 11.732166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.981305 s ] [ CPU TIME: 1074.620064 s ] <<<<< .. + +* Energy of state 1 -230.7202299519011 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.245827 s ] [ CPU TIME: 1108.224057 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.246908 s ] [ CPU TIME: 1108.360621 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.247783 s ] [ CPU TIME: 1108.472261 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.732357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.251218 s ] [ CPU TIME: 1108.908510 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.950615 GB ] [ VIRT MEM : 11.738342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.251871 s ] [ CPU TIME: 1108.992549 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.950840 GB ] [ VIRT MEM : 11.741425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.252983 s ] [ CPU TIME: 1109.134071 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7202299519011 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* 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 virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959011 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.323369 s ] [ CPU TIME: 1116.298692 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.505301 s ] [ CPU TIME: 1134.530231 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.505943 s ] [ CPU TIME: 1134.530494 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.506579 s ] [ CPU TIME: 1134.530739 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959244 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.507164 s ] [ CPU TIME: 1134.530959 s ] <<<<< .. + + Overlap of perturbed states: + 0.201435468002633 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3531063404002340E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.72022995 +# PT2 -0.68801567 0.00000000 +# rPT2 -0.57266136 0.00000000 +# +# E+PT2 -231.40824562 0.00000000 +# E+rPT2 -231.29289131 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.720229951901 + Variance = 2.44033712114224 +/- 0.000000000000000E+000 + PT norm = 0.448815628073080 +/- 0.000000000000000E+000 + PT2 = -0.688015669709487 +/- 0.000000000000000E+000 + rPT2 = -0.572661360541738 +/- 0.000000000000000E+000 + E+PT2 = -231.408245621611 +/- 0.000000000000000E+000 + E+rPT2 = -231.292891312443 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959648 GB ] [ VIRT MEM : 11.748825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.970751 s ] [ CPU TIME: 1134.995878 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 = 203.879818464995 + Ven = -945.099415884025 + Vee = 279.787163346535 + Vecp = 0.000000000000000E+000 + T = 230.712204120594 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972820 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.019839 s ] [ CPU TIME: 1141.127953 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.023433 s ] [ CPU TIME: 1141.583118 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.027472 s ] [ CPU TIME: 1142.091227 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972824 GB ] [ VIRT MEM : 11.795746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.049731 s ] [ CPU TIME: 1144.894931 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.975704 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.096851 s ] [ CPU TIME: 1150.871222 s ] <<<<< .. + +* Energy of state 1 -230.7509749778436 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.975727 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.272220 s ] [ CPU TIME: 1173.152683 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.975727 GB ] [ VIRT MEM : 11.795807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.272752 s ] [ CPU TIME: 1173.221902 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7509749778436 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.187242801657206 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4998631509909140E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.75097498 +# PT2 -0.64826784 0.00000000 +# rPT2 -0.54602802 0.00000000 +# +# E+PT2 -231.39924282 0.00000000 +# E+rPT2 -231.29700300 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.750974977844 + Variance = 2.33700806967956 +/- 0.000000000000000E+000 + PT norm = 0.432715612911304 +/- 0.000000000000000E+000 + PT2 = -0.648267837616670 +/- 0.000000000000000E+000 + rPT2 = -0.546028021152699 +/- 0.000000000000000E+000 + E+PT2 = -231.399242815460 +/- 0.000000000000000E+000 + E+rPT2 = -231.297002998996 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.143373143486 + Vee = 279.743406098988 + Vecp = 0.000000000000000E+000 + T = 230.769173601659 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5727 -231.38129945 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.982670 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.875074 s ] [ CPU TIME: 1212.647803 s ] <<<<< .. + +* Energy of state 1 -230.7849599698233 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.982754 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.986120 s ] [ CPU TIME: 1226.760871 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.982754 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.986566 s ] [ CPU TIME: 1226.818601 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7849599698233 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.174124489401168 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1077604417218762 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.78495997 +# PT2 -0.60968834 0.00000000 +# rPT2 -0.51927061 0.00000000 +# +# E+PT2 -231.39464831 0.00000000 +# E+rPT2 -231.30423058 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.784959969823 + Variance = 2.22939345085741 +/- 0.000000000000000E+000 + PT norm = 0.417282265859895 +/- 0.000000000000000E+000 + PT2 = -0.609688337905475 +/- 0.000000000000000E+000 + rPT2 = -0.519270608363199 +/- 0.000000000000000E+000 + E+PT2 = -231.394648307729 +/- 0.000000000000000E+000 + E+rPT2 = -231.304230578186 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.191096256756 + Vee = 279.699418014256 + Vecp = 0.000000000000000E+000 + T = 230.826899807682 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5460 -231.44449337 + -0.5727 -231.41402416 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.990162 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.603023 s ] [ CPU TIME: 1272.014506 s ] <<<<< .. + +* Energy of state 1 -230.8182501332586 +* S^2 of state 1 0.000000000000000 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.990234 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.717976 s ] [ CPU TIME: 1286.611592 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.990234 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.718520 s ] [ CPU TIME: 1286.681675 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8182501332586 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.162468572277319 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1620803844181011 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.81825013 +# PT2 -0.57696284 0.00000000 +# rPT2 -0.49632554 0.00000000 +# +# E+PT2 -231.39521297 0.00000000 +# E+rPT2 -231.31457567 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.818250133259 + Variance = 2.14071615441219 +/- 0.000000000000000E+000 + PT norm = 0.403073904237572 +/- 0.000000000000000E+000 + PT2 = -0.576962841551474 +/- 0.000000000000000E+000 + rPT2 = -0.496325539727222 +/- 0.000000000000000E+000 + E+PT2 = -231.395212974810 +/- 0.000000000000000E+000 + E+rPT2 = -231.314575672986 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.216020279658 + Vee = 279.650532907215 + Vecp = 0.000000000000000E+000 + T = 230.867418774190 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5193 -231.53835076 + -0.5460 -231.48811757 + -0.5727 -231.45183682 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.993469 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.649843 s ] [ CPU TIME: 1372.517515 s ] <<<<< .. + +* Energy of state 1 -230.8520534641944 +* S^2 of state 1 0.6026244227906505E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.993523 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.960559 s ] [ CPU TIME: 1411.962249 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.993523 GB ] [ VIRT MEM : 11.798077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.960985 s ] [ CPU TIME: 1412.019862 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8520534641944 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.152324838832022 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2144970570914591 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.85205346 +# PT2 -0.54777803 0.00000000 +# rPT2 -0.47536772 0.00000000 +# +# E+PT2 -231.39983150 0.00000000 +# E+rPT2 -231.32742119 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 6.026244227906505E-003 + E = -230.852053464194 + Variance = 2.06130126751692 +/- 0.000000000000000E+000 + PT norm = 0.390288148464724 +/- 0.000000000000000E+000 + PT2 = -0.547778033814650 +/- 0.000000000000000E+000 + rPT2 = -0.475367722151914 +/- 0.000000000000000E+000 + E+PT2 = -231.399831498009 +/- 0.000000000000000E+000 + E+rPT2 = -231.327421186346 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.193229793458 + Vee = 279.573403287808 + Vecp = 0.000000000000000E+000 + T = 230.887954576461 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4963 -231.61878466 + -0.5193 -231.57732472 + -0.5460 -231.52885357 + -0.5727 -231.48984273 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.995705 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.661784 s ] [ CPU TIME: 1467.714165 s ] <<<<< .. + +* Energy of state 1 -230.8885039391688 +* S^2 of state 1 0.8901234930563716E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.995758 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.738836 s ] [ CPU TIME: 1477.468357 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 44 +* Number of unique alpha determinants 43 + +.. >>>>> [ RES MEM : 1.995758 GB ] [ VIRT MEM : 11.956322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.739333 s ] [ CPU TIME: 1477.531099 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8885039391688 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.138986443461798 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2705785250616821 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.88850394 +# PT2 -0.51049199 0.00000000 +# rPT2 -0.44819848 0.00000000 +# +# E+PT2 -231.39899593 0.00000000 +# E+rPT2 -231.33670242 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.901234930563716E-003 + E = -230.888503939169 + Variance = 1.97138416556579 +/- 0.000000000000000E+000 + PT norm = 0.372808856469100 +/- 0.000000000000000E+000 + PT2 = -0.510491994528541 +/- 0.000000000000000E+000 + rPT2 = -0.448198481605249 +/- 0.000000000000000E+000 + E+PT2 = -231.398995933697 +/- 0.000000000000000E+000 + E+rPT2 = -231.336702420774 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.211261713657 + Vee = 279.514338973558 + Vecp = 0.000000000000000E+000 + T = 230.928600335935 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4754 -231.48981068 + -0.4963 -231.54113357 + -0.5193 -231.54771064 + -0.5460 -231.52777063 + -0.5727 -231.50141453 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.000042 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.590098 s ] [ CPU TIME: 1563.459459 s ] <<<<< .. + +* Energy of state 1 -230.9201246562552 +* S^2 of state 1 0.9709409368217254E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.000053 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.862240 s ] [ CPU TIME: 1597.916047 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 88 +* Number of unique alpha determinants 88 + +.. >>>>> [ RES MEM : 2.000053 GB ] [ VIRT MEM : 12.149834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.862806 s ] [ CPU TIME: 1597.989509 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9201246562552 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.128562801388970 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3172876697757465 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.92012466 +# PT2 -0.48052010 0.00000000 +# rPT2 -0.42578056 0.00000000 +# +# E+PT2 -231.40064476 0.00000000 +# E+rPT2 -231.34590522 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 9.709409368217254E-003 + E = -230.920124656255 + Variance = 1.89032699697683 +/- 0.000000000000000E+000 + PT norm = 0.358556552567332 +/- 0.000000000000000E+000 + PT2 = -0.480520102219386 +/- 0.000000000000000E+000 + rPT2 = -0.425780560574909 +/- 0.000000000000000E+000 + E+PT2 = -231.400644758475 +/- 0.000000000000000E+000 + E+rPT2 = -231.345905216830 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.221093390178 + Vee = 279.470107314376 + Vecp = 0.000000000000000E+000 + T = 230.951042954552 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4482 -231.52069269 + -0.4754 -231.50384751 + -0.4963 -231.52970950 + -0.5193 -231.53731393 + -0.5460 -231.52641620 + -0.5727 -231.50745958 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.009403 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.433206 s ] [ CPU TIME: 1776.934399 s ] <<<<< .. + +* Energy of state 1 -230.9687637829666 +* S^2 of state 1 0.1635024631604689E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.009548 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.590140 s ] [ CPU TIME: 1843.016067 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 133 +* Number of unique alpha determinants 133 + +.. >>>>> [ RES MEM : 2.009548 GB ] [ VIRT MEM : 12.363300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.590795 s ] [ CPU TIME: 1843.102124 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9687637829666 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.111976566278671 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3889377310842733 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.96876378 +# PT2 -0.43067647 0.00000000 +# rPT2 -0.38730715 0.00000000 +# +# E+PT2 -231.39944026 0.00000000 +# E+rPT2 -231.35607093 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.635024631604689E-002 + E = -230.968763782967 + Variance = 1.75250543502959 +/- 0.000000000000000E+000 + PT norm = 0.334628997964418 +/- 0.000000000000000E+000 + PT2 = -0.430676472185052 +/- 0.000000000000000E+000 + rPT2 = -0.387307147691385 +/- 0.000000000000000E+000 + E+PT2 = -231.399440255152 +/- 0.000000000000000E+000 + E+rPT2 = -231.356070930658 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.244812531112 + Vee = 279.405103075153 + Vecp = 0.000000000000000E+000 + T = 230.991127207997 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4258 -231.45840793 + -0.4482 -231.47749962 + -0.4754 -231.48418582 + -0.4963 -231.50285973 + -0.5193 -231.51344349 + -0.5460 -231.51173732 + -0.5727 -231.50168677 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.029800 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.450557 s ] [ CPU TIME: 2064.302911 s ] <<<<< .. + +* Energy of state 1 -231.0228596188835 +* S^2 of state 1 0.1466918553373200E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.029846 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.595126 s ] [ CPU TIME: 2082.395015 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 224 +* Number of unique alpha determinants 224 + +.. >>>>> [ RES MEM : 2.029846 GB ] [ VIRT MEM : 12.896702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.595948 s ] [ CPU TIME: 2082.503492 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0228596188835 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 9.563337896265328E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4640760617293089 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.02285962 +# PT2 -0.38035526 0.00000000 +# rPT2 -0.34715560 0.00000000 +# +# E+PT2 -231.40321488 0.00000000 +# E+rPT2 -231.37001522 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.466918553373200E-002 + E = -231.022859618884 + Variance = 1.61464895751558 +/- 0.000000000000000E+000 + PT norm = 0.309246469604187 +/- 0.000000000000000E+000 + PT2 = -0.380355260050290 +/- 0.000000000000000E+000 + rPT2 = -0.347155597258648 +/- 0.000000000000000E+000 + E+PT2 = -231.403214878934 +/- 0.000000000000000E+000 + E+rPT2 = -231.370015216142 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.259860961569 + Vee = 279.334353442118 + Vecp = 0.000000000000000E+000 + T = 231.022829435574 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3873 -231.49057935 + -0.4258 -231.47603916 + -0.4482 -231.48112364 + -0.4754 -231.48388352 + -0.4963 -231.49485917 + -0.5193 -231.50280648 + -0.5460 -231.50352595 + =========== =================== + +* Number of unique alpha determinants 359 +* Number of unique beta determinants 358 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.607418 s ] [ CPU TIME: 2448.571753 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.608253 s ] [ CPU TIME: 2448.685200 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.609114 s ] [ CPU TIME: 2448.794700 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.609876 s ] [ CPU TIME: 2448.891839 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.037716 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.611102 s ] [ CPU TIME: 2449.047657 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.037891 GB ] [ VIRT MEM : 12.896706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.611397 s ] [ CPU TIME: 2449.084252 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3820836544036865E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.0228596189 0.014669 0.156E-01 + 1 -231.0813663939 0.017826 0.194E-03 + 2 -231.0820831327 0.018361 0.642E-05 + 3 -231.0821071286 0.018514 0.276E-06 + 4 -231.0821081048 0.018565 0.136E-07 + 5 -231.0821081537 0.018579 0.463E-09 + 6 -231.0821081555 0.018579 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.039299 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.628627 s ] [ CPU TIME: 2451.287779 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.039299 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.628887 s ] [ CPU TIME: 2451.323171 s ] <<<<< .. + +* Energy of state 1 -231.0821081554597 +* S^2 of state 1 0.1857928902471709E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.018018 s ] [ CPU TIME: 2493.231000 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.024991 s ] [ CPU TIME: 2494.119443 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0821081554597 + +.. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.029094 s ] [ CPU TIME: 2494.644808 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + +.. >>>>> [ RES MEM : 2.039303 GB ] [ VIRT MEM : 12.897762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.035445 s ] [ CPU TIME: 2495.453504 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3701539188623428E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.409511 0.199E-03 1.456436 0.638E-03 0.079305 0.480E-04 1.7286 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.931412924891121E-002 + ------- + +.. >>>>> [ RES MEM : 2.055740 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.395111 s ] [ CPU TIME: 2773.024174 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.055740 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.402408 s ] [ CPU TIME: 2773.963668 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5425865314094266 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.08210816 +# PT2 -0.32743512 0.00007020 +# rPT2 -0.30337333 0.00006504 +# +# E+PT2 -231.40954327 0.00007020 +# E+rPT2 -231.38548148 0.00006504 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.857928902471709E-002 + E = -231.082108155460 + Variance = 1.45646170805796 +/- 4.067685631681504E-004 + PT norm = 0.281627642906216 +/- 3.006581257917732E-005 + PT2 = -0.327435118645291 +/- 7.019561266489694E-005 + rPT2 = -0.303373327349241 +/- 6.503724056104563E-005 + E+PT2 = -231.409543274105 +/- 7.019561266489694E-005 + E+rPT2 = -231.385481482809 +/- 6.503724056104563E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.254926730094 + Vee = 279.245632613410 + Vecp = 0.000000000000000E+000 + T = 231.047367496230 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3472 -231.49264936 + -0.3873 -231.49175721 + -0.4258 -231.48373207 + -0.4482 -231.48507236 + -0.4754 -231.48599783 + -0.4963 -231.49254446 + -0.5193 -231.49801044 + =========== =================== + +* Number of unique alpha determinants 649 +* Number of unique beta determinants 649 + +.. >>>>> [ RES MEM : 2.058636 GB ] [ VIRT MEM : 12.913403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.486191 s ] [ CPU TIME: 2784.697207 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7135935127735138E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.0821081555 0.018579 0.152E-01 + 1 -231.1376229873 0.019209 0.273E-03 + 2 -231.1385262071 0.019057 0.171E-04 + 3 -231.1385823378 0.019217 0.174E-05 + 4 -231.1385858822 0.019267 0.127E-06 + 5 -231.1385861435 0.019285 0.600E-08 + 6 -231.1385861603 0.019285 0.323E-09 + 7 -231.1385861615 0.019285 0.191E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.061016 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.509660 s ] [ CPU TIME: 2787.725575 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.061016 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.509937 s ] [ CPU TIME: 2787.764671 s ] <<<<< .. + +* Energy of state 1 -231.1385861614631 +* S^2 of state 1 0.1928486980669212E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.786741 s ] [ CPU TIME: 2818.884548 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.792488 s ] [ CPU TIME: 2819.618683 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.1385861614631 + +.. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.794458 s ] [ CPU TIME: 2819.870189 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + +.. >>>>> [ RES MEM : 2.061272 GB ] [ VIRT MEM : 12.914627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.799599 s ] [ CPU TIME: 2820.526689 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.6156947165727615E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.421124 0.477E-03 1.328603 0.382E-02 0.065213 0.700E-04 2.8109 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.520458617300558E-002 + ------- + +.. >>>>> [ RES MEM : 2.104889 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.272238 s ] [ CPU TIME: 3237.512236 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.104889 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.277245 s ] [ CPU TIME: 3238.152459 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6108350509038225 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.13858616 +# PT2 -0.28254798 0.00017847 +# rPT2 -0.26525231 0.00016755 +# +# E+PT2 -231.42113414 0.00017847 +# E+rPT2 -231.40383847 0.00016755 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.928486980669212E-002 + E = -231.138586161463 + Variance = 1.32909560611110 +/- 1.452414508672895E-003 + PT norm = 0.255351886957989 +/- 4.499352640839738E-005 + PT2 = -0.282547980264622 +/- 1.784706433500614E-004 + rPT2 = -0.265252312966227 +/- 1.675458833605464E-004 + E+PT2 = -231.421134141728 +/- 1.784706433500614E-004 + E+rPT2 = -231.403838474429 +/- 1.675458833605464E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.257731400618 + Vee = 279.166877815337 + Vecp = 0.000000000000000E+000 + T = 231.072448958823 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3034 -231.53156945 + -0.3472 -231.51205889 + -0.3873 -231.50482861 + -0.4258 -231.49631865 + -0.4482 -231.49505384 + -0.4754 -231.49417915 + -0.4963 -231.49766473 + =========== =================== + +* Number of unique alpha determinants 1149 +* Number of unique beta determinants 1149 + +.. >>>>> [ RES MEM : 2.108688 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.347253 s ] [ CPU TIME: 3247.046727 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1334621757268906E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.1385861615 0.019285 0.157E-01 + 1 -231.2001765003 0.017007 0.352E-03 + 2 -231.2014729890 0.017245 0.552E-04 + 3 -231.2015629061 0.017051 0.699E-05 + 4 -231.2015735283 0.017087 0.346E-06 + 5 -231.2015745739 0.017088 0.218E-07 + 6 -231.2015746662 0.017092 0.156E-08 + 7 -231.2015746725 0.017094 0.103E-09 + 8 -231.2015746729 0.017094 0.605E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.114868 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.392751 s ] [ CPU TIME: 3252.860818 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.114868 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.393032 s ] [ CPU TIME: 3252.902487 s ] <<<<< .. + +* Energy of state 1 -231.2015746728962 +* S^2 of state 1 0.1709416228000107E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.645639 s ] [ CPU TIME: 3283.261801 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 81 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.650473 s ] [ CPU TIME: 3283.879413 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.2015746728962 + +.. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.653200 s ] [ CPU TIME: 3284.229303 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 81 + +.. >>>>> [ RES MEM : 2.114967 GB ] [ VIRT MEM : 12.969383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.656476 s ] [ CPU TIME: 3284.647324 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1106772437691688 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.435817 0.740E-03 1.178501 0.707E-02 0.051116 0.749E-04 5.1914 + 25 -231.435883 0.178E-03 1.178925 0.131E-02 0.051128 0.259E-04 6.3439 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.115208252906266E-002 + ------- + +.. >>>>> [ RES MEM : 2.224010 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.699202 s ] [ CPU TIME: 4183.024222 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 81 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.224010 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.703505 s ] [ CPU TIME: 4183.581476 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6824080861356081 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.20157467 +# PT2 -0.23449047 0.00014594 +# rPT2 -0.22307949 0.00013883 +# +# E+PT2 -231.43606514 0.00014594 +# E+rPT2 -231.42465416 0.00013883 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.709416228000107E-002 + E = -231.201574672896 + Variance = 1.18035592263191 +/- 1.021371638326638E-003 + PT norm = 0.226168261542292 +/- 4.956222634468170E-005 + PT2 = -0.234490469376410 +/- 1.459354412950195E-004 + rPT2 = -0.223079488947239 +/- 1.388338031390283E-004 + E+PT2 = -231.436065142273 +/- 1.459354412950195E-004 + E+rPT2 = -231.424654161843 +/- 1.388338031390283E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.249408323339 + Vee = 279.074306475320 + Vecp = 0.000000000000000E+000 + T = 231.093708710129 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2653 -231.53476187 + -0.3034 -231.53343348 + -0.3472 -231.52230513 + -0.3873 -231.51511439 + -0.4258 -231.50733143 + -0.4482 -231.50486839 + -0.4754 -231.50302099 + =========== =================== + +* Number of unique alpha determinants 2118 +* Number of unique beta determinants 2118 + +.. >>>>> [ RES MEM : 2.226208 GB ] [ VIRT MEM : 13.067276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.772864 s ] [ CPU TIME: 4192.448789 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2560406550765038E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.2015746729 0.017094 0.150E-01 + 1 -231.2601672046 0.014664 0.335E-03 + 2 -231.2614439151 0.015429 0.299E-04 + 3 -231.2615234617 0.015402 0.557E-05 + 4 -231.2615326465 0.015407 0.314E-06 + 5 -231.2615335980 0.015400 0.157E-07 + 6 -231.2615336614 0.015398 0.118E-08 + 7 -231.2615336663 0.015398 0.101E-09 + 8 -231.2615336667 0.015399 0.906E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.235065 GB ] [ VIRT MEM : 13.079517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.865926 s ] [ CPU TIME: 4204.359856 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.232098 GB ] [ VIRT MEM : 13.074623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.866737 s ] [ CPU TIME: 4204.467318 s ] <<<<< .. + +* Energy of state 1 -231.2615336666927 +* S^2 of state 1 0.1539853723915810E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.225883 GB ] [ VIRT MEM : 13.071186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.270349 s ] [ CPU TIME: 4252.504795 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.225883 GB ] [ VIRT MEM : 13.071186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.274784 s ] [ CPU TIME: 4253.073909 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -231.2615336666927 + +.. >>>>> [ RES MEM : 2.225723 GB ] [ VIRT MEM : 13.070896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.278463 s ] [ CPU TIME: 4253.545835 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 97 + +.. >>>>> [ RES MEM : 2.225723 GB ] [ VIRT MEM : 13.070896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.279973 s ] [ CPU TIME: 4253.739411 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10589 +* Number of fragmented tasks 349 +* Number of threads for PT2 128 +* Memory (Gb) 0.2089585691690445 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.452614 0.747E-03 1.048393 0.680E-02 0.038463 0.751E-04 5.4318 + 14 -231.452962 0.307E-03 1.052751 0.254E-02 0.038478 0.387E-04 6.4985 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.848078861747734E-002 + ------- + +.. >>>>> [ RES MEM : 2.463699 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.811130 s ] [ CPU TIME: 5214.665230 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.463699 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.812798 s ] [ CPU TIME: 5214.882015 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7452351629418916 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.26153367 +# PT2 -0.19145467 0.00026891 +# rPT2 -0.18436034 0.00025895 +# +# E+PT2 -231.45298833 0.00026891 +# E+rPT2 -231.44589400 0.00025895 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.539853723915810E-002 + E = -231.261533666693 + Variance = 1.05302525299328 +/- 2.164569060712081E-003 + PT norm = 0.196165207459114 +/- 8.838103435388797E-005 + PT2 = -0.191454666334043 +/- 2.689146009880976E-004 + rPT2 = -0.184360335244069 +/- 2.589500007468620E-004 + E+PT2 = -231.452988333027 +/- 2.689146009880976E-004 + E+rPT2 = -231.445894001937 +/- 2.589500007468620E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.295262020444 + Vee = 279.024327423386 + Vecp = 0.000000000000000E+000 + T = 231.129582465370 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2231 -231.54702700 + -0.2653 -231.54128499 + -0.3034 -231.53846269 + -0.3472 -231.53031120 + -0.3873 -231.52384266 + -0.4258 -231.51692725 + -0.4482 -231.51398653 + =========== =================== + +* Number of unique alpha determinants 4003 +* Number of unique beta determinants 4003 + +.. >>>>> [ RES MEM : 2.466022 GB ] [ VIRT MEM : 13.302155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.902642 s ] [ CPU TIME: 5226.321626 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4984156787395477E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.2615336667 0.015399 0.123E-01 + 1 -231.3123156431 0.009591 0.370E-03 + 2 -231.3135065777 0.009905 0.521E-04 + 3 -231.3135914392 0.009852 0.562E-05 + 4 -231.3136013405 0.009872 0.382E-06 + 5 -231.3136026309 0.009886 0.358E-07 + 6 -231.3136027888 0.009895 0.428E-08 + 7 -231.3136028074 0.009898 0.523E-09 + 8 -231.3136028096 0.009899 0.676E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.483341 GB ] [ VIRT MEM : 13.328541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.095439 s ] [ CPU TIME: 5250.998689 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.474167 GB ] [ VIRT MEM : 13.312901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.097209 s ] [ CPU TIME: 5251.230732 s ] <<<<< .. + +* Energy of state 1 -231.3136028096218 +* S^2 of state 1 0.9898789335745235E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.465252 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.318322 s ] [ CPU TIME: 5274.354714 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.465252 GB ] [ VIRT MEM : 13.306065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.324284 s ] [ CPU TIME: 5275.119494 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -231.3136028096218 + +.. >>>>> [ RES MEM : 2.466801 GB ] [ VIRT MEM : 13.307121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.330429 s ] [ CPU TIME: 5275.908121 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.463116 GB ] [ VIRT MEM : 13.303387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.332046 s ] [ CPU TIME: 5276.116590 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21158 +* Number of fragmented tasks 339 +* Number of threads for PT2 128 +* Memory (Gb) 0.4054540380835533 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.468277 0.682E-03 0.931363 0.557E-02 0.028317 0.942E-04 7.4980 + 18 -231.468729 0.241E-03 0.935942 0.221E-02 0.028356 0.269E-04 8.9297 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.834633263075720E-002 + ------- + +.. >>>>> [ RES MEM : 2.884869 GB ] [ VIRT MEM : 13.712921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.326169 s ] [ CPU TIME: 6551.110154 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.884869 GB ] [ VIRT MEM : 13.712921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.327493 s ] [ CPU TIME: 6551.282089 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7968674738121384 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.31360281 +# PT2 -0.15501837 0.00019588 +# rPT2 -0.15074529 0.00019048 +# +# E+PT2 -231.46862118 0.00019588 +# E+rPT2 -231.46434810 0.00019048 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 9.898789335745235E-003 + E = -231.313602809622 + Variance = 0.934853723510092 +/- 1.878090492472405E-003 + PT norm = 0.168363691545289 +/- 6.306479676507353E-005 + PT2 = -0.155018365384699 +/- 1.958768793684462E-004 + rPT2 = -0.150745289272462 +/- 1.904775396702646E-004 + E+PT2 = -231.468621175007 +/- 1.958768793684462E-004 + E+rPT2 = -231.464348098894 +/- 1.904775396702646E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.283307924662 + Vee = 278.949453593008 + Vecp = 0.000000000000000E+000 + T = 231.140433057038 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1844 -231.54710474 + -0.2231 -231.54706727 + -0.2653 -231.54376127 + -0.3034 -231.54134986 + -0.3472 -231.53527301 + -0.3873 -231.52984896 + -0.4258 -231.52394485 + =========== =================== + +* Number of unique alpha determinants 7672 +* Number of unique beta determinants 7672 + +.. >>>>> [ RES MEM : 2.884037 GB ] [ VIRT MEM : 13.709011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.978049 s ] [ CPU TIME: 6630.139176 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9778643026947975E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3136028096 0.009899 0.860E-02 + 1 -231.3510462446 0.006227 0.310E-03 + 2 -231.3520373061 0.006360 0.565E-04 + 3 -231.3521227513 0.006327 0.605E-05 + 4 -231.3521351772 0.006318 0.377E-06 + 5 -231.3521367190 0.006308 0.478E-07 + 6 -231.3521369421 0.006303 0.779E-08 + 7 -231.3521369792 0.006300 0.118E-08 + 8 -231.3521369847 0.006300 0.158E-09 + 9 -231.3521369854 0.006299 0.207E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.918015 GB ] [ VIRT MEM : 13.762733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.563994 s ] [ CPU TIME: 6705.138932 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.897888 GB ] [ VIRT MEM : 13.730499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.567035 s ] [ CPU TIME: 6705.531781 s ] <<<<< .. + +* Energy of state 1 -231.3521369854407 +* S^2 of state 1 0.6299205891595883E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.878098 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.904777 s ] [ CPU TIME: 6876.463301 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.878307 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.917403 s ] [ CPU TIME: 6877.749040 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -231.3521369854407 + +.. >>>>> [ RES MEM : 2.879227 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.929339 s ] [ CPU TIME: 6879.275645 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.879227 GB ] [ VIRT MEM : 13.709892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.930769 s ] [ CPU TIME: 6879.462775 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 48365 +* Number of fragmented tasks 6259 +* Number of threads for PT2 128 +* Memory (Gb) 0.7984447970986366 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.483248 0.449E-03 0.860133 0.438E-02 0.021746 0.505E-04 9.5017 + 14 -231.482649 0.487E-03 0.854599 0.389E-02 0.021684 0.658E-04 10.9265 + 18 -231.482723 0.439E-03 0.855008 0.338E-02 0.021696 0.612E-04 12.3401 + 20 -231.482575 0.407E-03 0.854225 0.308E-02 0.021672 0.577E-04 13.5955 + 24 -231.482598 0.369E-03 0.854706 0.286E-02 0.021670 0.506E-04 14.9392 + 27 -231.482584 0.318E-03 0.854428 0.246E-02 0.021671 0.448E-04 16.1489 + 29 -231.482587 0.309E-03 0.854284 0.235E-02 0.021674 0.442E-04 17.2557 + 32 -231.482495 0.285E-03 0.853279 0.219E-02 0.021666 0.405E-04 18.7184 + 35 -231.482505 0.271E-03 0.853783 0.209E-02 0.021661 0.386E-04 19.9663 + 39 -231.482410 0.228E-03 0.852594 0.177E-02 0.021658 0.332E-04 21.0873 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.165315391352535E-002 + ------- + +.. >>>>> [ RES MEM : 3.441296 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.849487 s ] [ CPU TIME: 9677.099875 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.441296 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.850916 s ] [ CPU TIME: 9677.285845 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8316884486420516 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.35213699 +# PT2 -0.13023354 0.00022576 +# rPT2 -0.12747334 0.00022097 +# +# E+PT2 -231.48237053 0.00022576 +# E+rPT2 -231.47961033 0.00022097 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.299205891595883E-003 + E = -231.352136985441 + Variance = 0.852248105515171 +/- 1.758584449884381E-003 + PT norm = 0.147150106739769 +/- 1.111163330258252E-004 + PT2 = -0.130233543409971 +/- 2.257553206477941E-004 + rPT2 = -0.127473343483648 +/- 2.209706100186937E-004 + E+PT2 = -231.482370528851 +/- 2.257553206477941E-004 + E+rPT2 = -231.479610328924 +/- 2.209706100186937E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.288520415524 + Vee = 278.902569812440 + Vecp = 0.000000000000000E+000 + T = 231.153995152649 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1507 -231.56321002 + -0.1844 -231.55419528 + -0.2231 -231.55130752 + -0.2653 -231.54774565 + -0.3034 -231.54513973 + -0.3472 -231.53995088 + -0.3873 -231.53513100 + =========== =================== + +* Number of unique alpha determinants 14915 +* Number of unique beta determinants 14915 + +.. >>>>> [ RES MEM : 3.448135 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.203560 s ] [ CPU TIME: 9722.241091 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1931775063276291 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3521369854 0.006299 0.579E-02 + 1 -231.3793785734 0.004252 0.285E-03 + 2 -231.3801021183 0.004398 0.539E-04 + 3 -231.3801794448 0.004408 0.375E-05 + 4 -231.3801898793 0.004408 0.283E-06 + 5 -231.3801911806 0.004403 0.426E-07 + 6 -231.3801913762 0.004402 0.755E-08 + 7 -231.3801914125 0.004401 0.133E-08 + 8 -231.3801914185 0.004401 0.201E-09 + 9 -231.3801914194 0.004401 0.303E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.545650 GB ] [ VIRT MEM : 14.377926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.778914 s ] [ CPU TIME: 9923.207010 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.505394 GB ] [ VIRT MEM : 14.313465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.784893 s ] [ CPU TIME: 9923.974213 s ] <<<<< .. + +* Energy of state 1 -231.3801914194252 +* S^2 of state 1 0.4400521242669662E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.464844 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.601057 s ] [ CPU TIME: 10000.435365 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.465294 GB ] [ VIRT MEM : 14.270493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.619486 s ] [ CPU TIME: 10002.795362 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -231.3801914194252 + +.. >>>>> [ RES MEM : 3.476692 GB ] [ VIRT MEM : 14.280281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.639209 s ] [ CPU TIME: 10005.319334 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.476692 GB ] [ VIRT MEM : 14.280281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.640793 s ] [ CPU TIME: 10005.523908 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 100216 +* Number of fragmented tasks 7909 +* Number of threads for PT2 128 +* Memory (Gb) 1.584426315128803 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.493619 0.140E-02 0.790514 0.111E-01 0.017375 0.203E-03 10.6246 + 6 -231.493014 0.923E-03 0.784801 0.740E-02 0.017303 0.125E-03 11.6310 + 7 -231.493149 0.775E-03 0.785305 0.620E-02 0.017329 0.106E-03 13.0100 + 8 -231.493213 0.670E-03 0.785560 0.534E-02 0.017347 0.926E-04 14.3193 + 9 -231.493585 0.703E-03 0.789303 0.608E-02 0.017383 0.899E-04 15.6338 + 12 -231.493368 0.620E-03 0.787981 0.527E-02 0.017347 0.811E-04 17.8815 + 14 -231.493662 0.515E-03 0.791715 0.483E-02 0.017366 0.632E-04 19.4179 + 15 -231.493537 0.512E-03 0.790754 0.471E-02 0.017346 0.642E-04 20.4413 + 18 -231.493425 0.463E-03 0.789791 0.428E-02 0.017334 0.566E-04 21.7353 + 19 -231.493437 0.437E-03 0.790014 0.405E-02 0.017333 0.535E-04 22.9313 + 21 -231.493453 0.422E-03 0.789672 0.392E-02 0.017345 0.507E-04 24.3962 + 23 -231.493464 0.381E-03 0.789676 0.353E-02 0.017349 0.468E-04 25.6266 + 25 -231.493408 0.352E-03 0.788869 0.329E-02 0.017347 0.430E-04 26.8135 + 27 -231.493449 0.326E-03 0.789224 0.305E-02 0.017351 0.399E-04 28.2434 + 28 -231.493404 0.331E-03 0.789070 0.303E-02 0.017340 0.407E-04 29.5008 + 30 -231.493208 0.317E-03 0.787275 0.295E-02 0.017318 0.384E-04 31.2510 + 32 -231.493197 0.310E-03 0.787081 0.289E-02 0.017318 0.371E-04 32.5655 + 34 -231.493174 0.306E-03 0.786754 0.281E-02 0.017316 0.367E-04 34.0626 + 36 -231.493195 0.319E-03 0.787034 0.290E-02 0.017317 0.381E-04 35.0680 + 39 -231.493041 0.299E-03 0.786038 0.272E-02 0.017293 0.358E-04 36.3789 + 41 -231.493014 0.311E-03 0.785691 0.283E-02 0.017292 0.366E-04 37.5758 + 42 -231.493043 0.268E-03 0.785953 0.251E-02 0.017295 0.309E-04 38.5939 + 45 -231.493068 0.255E-03 0.785829 0.241E-02 0.017305 0.289E-04 40.1008 + 48 -231.493123 0.253E-03 0.786375 0.236E-02 0.017310 0.291E-04 41.4463 + 50 -231.493132 0.229E-03 0.786448 0.219E-02 0.017311 0.261E-04 42.6455 + 52 -231.493099 0.205E-03 0.786148 0.196E-02 0.017308 0.234E-04 43.7345 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.730244998877907E-002 + ------- + +.. >>>>> [ RES MEM : 4.906170 GB ] [ VIRT MEM : 15.693188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.540702 s ] [ CPU TIME: 15733.561294 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.906170 GB ] [ VIRT MEM : 15.693188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.542852 s ] [ CPU TIME: 15733.839227 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8557067930200494 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.38019142 +# PT2 -0.11286559 0.00019431 +# rPT2 -0.11094596 0.00019100 +# +# E+PT2 -231.49305701 0.00019431 +# E+rPT2 -231.49113737 0.00019100 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.400521242669662E-003 + E = -231.380191419425 + Variance = 0.785828949676433 +/- 1.873035149691658E-003 + PT norm = 0.131538777509824 +/- 8.422757042942346E-005 + PT2 = -0.112865591986372 +/- 1.943053709259371E-004 + rPT2 = -0.110945955146001 +/- 1.910005927225283E-004 + E+PT2 = -231.493057011412 +/- 1.943053709259371E-004 + E+rPT2 = -231.491137374571 +/- 1.910005927225283E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.310611022754 + Vee = 278.865980754760 + Vecp = 0.000000000000000E+000 + T = 231.184620383575 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1275 -231.56851676 + -0.1507 -231.56553521 + -0.1844 -231.55838849 + -0.2231 -231.55481537 + -0.2653 -231.55117679 + -0.3034 -231.54848327 + -0.3472 -231.54383743 + =========== =================== + +* Number of unique alpha determinants 27745 +* Number of unique beta determinants 27745 + +.. >>>>> [ RES MEM : 4.901070 GB ] [ VIRT MEM : 15.685276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.433080 s ] [ CPU TIME: 15847.625619 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3752674236893654 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3801914194 0.004401 0.384E-02 + 1 -231.4002734937 0.003091 0.268E-03 + 2 -231.4008124789 0.003173 0.472E-04 + 3 -231.4008910656 0.003186 0.344E-05 + 4 -231.4009027890 0.003182 0.387E-06 + 5 -231.4009048853 0.003185 0.959E-07 + 6 -231.4009054004 0.003187 0.236E-07 + 7 -231.4009055171 0.003187 0.378E-08 + 8 -231.4009055341 0.003188 0.514E-09 + 9 -231.4009055365 0.003188 0.785E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.940472 GB ] [ VIRT MEM : 15.790749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.014786 s ] [ CPU TIME: 16690.602879 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.781776 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.031146 s ] [ CPU TIME: 16692.714102 s ] <<<<< .. + +* Energy of state 1 -231.4009055364552 +* S^2 of state 1 0.3187581015695637E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.781254 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.337947 s ] [ CPU TIME: 16781.139683 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.781254 GB ] [ VIRT MEM : 15.575893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.376123 s ] [ CPU TIME: 16786.026621 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -231.4009055364552 + +.. >>>>> [ RES MEM : 4.798344 GB ] [ VIRT MEM : 15.594398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.410119 s ] [ CPU TIME: 16790.375575 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.798363 GB ] [ VIRT MEM : 15.594398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.412849 s ] [ CPU TIME: 16790.725333 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 197193 +* Number of fragmented tasks 9250 +* Number of threads for PT2 128 +* Memory (Gb) 3.156389351189136 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.500355 0.111E-02 0.719613 0.610E-02 0.014430 0.197E-03 16.4675 + 4 -231.500642 0.807E-03 0.722809 0.539E-02 0.014451 0.134E-03 20.2633 + 5 -231.501066 0.770E-03 0.726704 0.581E-02 0.014497 0.117E-03 23.5765 + 6 -231.501564 0.812E-03 0.731625 0.699E-02 0.014556 0.112E-03 26.8175 + 7 -231.501913 0.737E-03 0.735060 0.666E-02 0.014597 0.984E-04 29.5741 + 8 -231.501583 0.721E-03 0.730877 0.719E-02 0.014583 0.861E-04 32.5316 + 9 -231.501375 0.668E-03 0.729129 0.656E-02 0.014553 0.815E-04 35.7736 + 11 -231.501520 0.550E-03 0.731326 0.553E-02 0.014558 0.660E-04 37.6097 + 12 -231.501630 0.513E-03 0.732965 0.531E-02 0.014558 0.601E-04 39.4866 + 13 -231.501681 0.490E-03 0.732595 0.506E-02 0.014577 0.556E-04 41.0402 + 14 -231.501546 0.522E-03 0.731703 0.521E-02 0.014555 0.604E-04 42.9394 + 15 -231.501760 0.516E-03 0.733481 0.513E-02 0.014582 0.606E-04 44.6758 + 18 -231.501422 0.487E-03 0.730638 0.464E-02 0.014536 0.604E-04 47.8199 + 19 -231.501330 0.470E-03 0.729512 0.453E-02 0.014531 0.573E-04 50.3185 + 20 -231.501308 0.428E-03 0.729150 0.419E-02 0.014531 0.518E-04 52.2306 + 22 -231.501289 0.401E-03 0.729022 0.391E-02 0.014529 0.480E-04 54.1515 + 24 -231.501360 0.398E-03 0.729213 0.390E-02 0.014545 0.454E-04 56.3727 + 26 -231.501417 0.366E-03 0.729584 0.338E-02 0.014554 0.438E-04 58.2441 + 27 -231.501394 0.352E-03 0.729180 0.328E-02 0.014555 0.422E-04 60.4965 + 28 -231.501381 0.340E-03 0.729259 0.316E-02 0.014550 0.410E-04 62.6828 + 29 -231.501453 0.336E-03 0.730066 0.315E-02 0.014556 0.400E-04 64.5129 + 30 -231.501454 0.307E-03 0.729974 0.293E-02 0.014558 0.365E-04 66.6172 + 32 -231.501515 0.291E-03 0.730356 0.277E-02 0.014568 0.348E-04 69.0741 + 33 -231.501542 0.290E-03 0.730587 0.268E-02 0.014571 0.354E-04 70.8550 + 34 -231.501563 0.282E-03 0.730645 0.260E-02 0.014575 0.346E-04 72.8040 + 36 -231.501568 0.265E-03 0.730870 0.256E-02 0.014573 0.307E-04 74.4066 + 38 -231.501567 0.260E-03 0.730913 0.249E-02 0.014570 0.310E-04 76.1264 + 40 -231.501639 0.253E-03 0.731800 0.247E-02 0.014574 0.296E-04 77.9127 + 41 -231.501552 0.230E-03 0.731019 0.222E-02 0.014564 0.270E-04 79.0764 + 42 -231.501549 0.225E-03 0.730890 0.217E-02 0.014565 0.264E-04 80.8464 + 43 -231.501605 0.227E-03 0.731442 0.219E-02 0.014571 0.264E-04 82.7060 + 45 -231.501561 0.220E-03 0.731272 0.208E-02 0.014561 0.271E-04 84.4217 + 47 -231.501498 0.218E-03 0.730575 0.208E-02 0.014557 0.256E-04 86.1652 + 49 -231.501503 0.211E-03 0.730505 0.201E-02 0.014559 0.250E-04 88.0345 + 50 -231.501487 0.207E-03 0.730416 0.197E-02 0.014557 0.247E-04 89.0440 + 52 -231.501459 0.192E-03 0.730198 0.186E-02 0.014554 0.219E-04 90.9664 + 54 -231.501519 0.194E-03 0.730753 0.190E-02 0.014560 0.208E-04 92.0120 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.455998706764986E-002 + ------- + +.. >>>>> [ RES MEM : 6.846893 GB ] [ VIRT MEM : 17.659649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.250644 s ] [ CPU TIME: 28619.202541 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.846893 GB ] [ VIRT MEM : 17.659649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.259820 s ] [ CPU TIME: 28620.378177 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8725053360602816 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.40090554 +# PT2 -0.10061304 0.00019353 +# rPT2 -0.09916914 0.00019075 +# +# E+PT2 -231.50151858 0.00019353 +# E+rPT2 -231.50007468 0.00019075 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.187581015695637E-003 + E = -231.400905536455 + Variance = 0.730753349750762 +/- 1.903258706256357E-003 + PT norm = 0.120664771444071 +/- 8.617232868712643E-005 + PT2 = -0.100613042323679 +/- 1.935257801819278E-004 + rPT2 = -9.916914091445431E-002 +/- 1.907484847113567E-004 + E+PT2 = -231.501518578779 +/- 1.935257801819278E-004 + E+rPT2 = -231.500074677370 +/- 1.907484847113567E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.294419097324 + Vee = 278.817079022527 + Vecp = 0.000000000000000E+000 + T = 231.196616073348 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1109 -231.57533312 + -0.1275 -231.57144837 + -0.1507 -231.56802903 + -0.1844 -231.56165675 + -0.2231 -231.55781337 + -0.2653 -231.55414694 + -0.3034 -231.55141016 + =========== =================== + +* Number of unique alpha determinants 49151 +* Number of unique beta determinants 49152 + +.. >>>>> [ RES MEM : 5.332844 GB ] [ VIRT MEM : 16.139492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.243795 s ] [ CPU TIME: 28874.057310 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7171235419809818 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4009055365 0.003188 0.272E-02 + 1 -231.4168632819 0.002649 0.268E-03 + 2 -231.4173089463 0.002741 0.364E-04 + 3 -231.4173824408 0.002770 0.323E-05 + 4 -231.4173956866 0.002771 0.545E-06 + 5 -231.4173988270 0.002777 0.152E-06 + 6 -231.4173996580 0.002780 0.357E-07 + 7 -231.4173998471 0.002780 0.612E-08 + 8 -231.4173998764 0.002780 0.930E-09 + 9 -231.4173998809 0.002780 0.159E-09 + 10 -231.4173998817 0.002780 0.305E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.340931 GB ] [ VIRT MEM : 16.247795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.312027 s ] [ CPU TIME: 31059.179217 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.008926 GB ] [ VIRT MEM : 15.818096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.343344 s ] [ CPU TIME: 31063.185135 s ] <<<<< .. + +* Energy of state 1 -231.4173998817037 +* S^2 of state 1 0.2780364366971900E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.937538 GB ] [ VIRT MEM : 15.751617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.934768 s ] [ CPU TIME: 31166.454893 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.936970 GB ] [ VIRT MEM : 15.746475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.045154 s ] [ CPU TIME: 31180.585380 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -231.4173998817037 + +.. >>>>> [ RES MEM : 4.951332 GB ] [ VIRT MEM : 15.762486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.180382 s ] [ CPU TIME: 31197.890571 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.951427 GB ] [ VIRT MEM : 15.762486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.185497 s ] [ CPU TIME: 31198.548043 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* Number of tasks 380595 +* Number of fragmented tasks 10177 +* Number of threads for PT2 128 +* Memory (Gb) 6.300315388776362 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.511599 0.881E-03 0.711644 0.774E-02 0.013023 0.126E-03 40.1774 + 4 -231.510296 0.154E-02 0.700603 0.132E-01 0.012855 0.203E-03 48.8123 + 5 -231.510958 0.136E-02 0.704701 0.109E-01 0.012962 0.191E-03 56.1230 + 6 -231.510342 0.132E-02 0.698054 0.116E-01 0.012906 0.170E-03 64.1241 + 7 -231.510557 0.113E-02 0.700555 0.100E-01 0.012920 0.143E-03 70.0859 + 8 -231.510022 0.113E-02 0.695242 0.103E-01 0.012862 0.137E-03 77.2925 + 9 -231.509701 0.104E-02 0.692546 0.942E-02 0.012821 0.127E-03 84.4601 + 10 -231.509507 0.947E-03 0.690759 0.860E-02 0.012797 0.116E-03 86.5920 + 11 -231.509410 0.860E-03 0.690051 0.779E-02 0.012784 0.106E-03 89.7025 + 12 -231.509325 0.773E-03 0.689664 0.702E-02 0.012766 0.951E-04 93.8157 + 13 -231.509330 0.696E-03 0.689139 0.641E-02 0.012775 0.846E-04 96.2724 + 14 -231.509371 0.653E-03 0.689241 0.596E-02 0.012784 0.811E-04 101.0013 + 15 -231.509046 0.692E-03 0.686271 0.631E-02 0.012747 0.839E-04 104.6177 + 17 -231.509150 0.647E-03 0.686840 0.580E-02 0.012763 0.792E-04 106.8889 + 18 -231.509199 0.611E-03 0.686928 0.546E-02 0.012777 0.759E-04 111.3661 + 19 -231.508979 0.619E-03 0.685014 0.551E-02 0.012750 0.767E-04 116.6473 + 20 -231.509048 0.587E-03 0.685551 0.528E-02 0.012760 0.719E-04 122.2706 + 21 -231.509077 0.559E-03 0.685487 0.502E-02 0.012770 0.691E-04 124.0047 + 22 -231.509068 0.533E-03 0.685109 0.479E-02 0.012774 0.659E-04 125.4015 + 23 -231.508922 0.530E-03 0.683914 0.474E-02 0.012755 0.657E-04 127.1608 + 24 -231.508967 0.504E-03 0.684120 0.451E-02 0.012764 0.627E-04 130.4810 + 25 -231.509017 0.486E-03 0.684183 0.432E-02 0.012776 0.614E-04 132.5203 + 26 -231.509055 0.468E-03 0.684574 0.417E-02 0.012780 0.591E-04 133.6633 + 27 -231.509141 0.459E-03 0.685320 0.408E-02 0.012791 0.580E-04 139.2823 + 28 -231.509237 0.451E-03 0.686016 0.403E-02 0.012805 0.568E-04 143.8866 + 29 -231.509130 0.448E-03 0.685175 0.398E-02 0.012791 0.568E-04 149.2133 + 30 -231.509147 0.433E-03 0.685440 0.385E-02 0.012791 0.548E-04 153.4450 + 31 -231.509104 0.429E-03 0.684934 0.381E-02 0.012788 0.542E-04 155.3839 + 32 -231.509148 0.418E-03 0.685399 0.372E-02 0.012791 0.526E-04 159.9261 + 33 -231.509111 0.407E-03 0.684888 0.364E-02 0.012789 0.511E-04 161.7386 + 34 -231.509051 0.399E-03 0.684473 0.356E-02 0.012781 0.502E-04 167.1721 + 35 -231.509160 0.400E-03 0.685408 0.357E-02 0.012793 0.502E-04 168.7141 + 36 -231.509119 0.391E-03 0.685124 0.348E-02 0.012787 0.491E-04 170.5144 + 37 -231.509180 0.394E-03 0.686329 0.362E-02 0.012784 0.497E-04 172.3789 + 39 -231.509248 0.387E-03 0.687316 0.358E-02 0.012786 0.478E-04 175.1088 + 40 -231.509226 0.377E-03 0.687281 0.349E-02 0.012780 0.469E-04 177.2456 + 41 -231.509218 0.368E-03 0.686994 0.342E-02 0.012782 0.458E-04 180.8345 + 42 -231.509061 0.365E-03 0.685600 0.344E-02 0.012764 0.444E-04 184.4263 + 43 -231.509064 0.356E-03 0.685591 0.336E-02 0.012765 0.433E-04 187.6836 + 44 -231.509057 0.328E-03 0.685640 0.319E-02 0.012762 0.386E-04 188.8972 + 45 -231.509013 0.323E-03 0.685081 0.316E-02 0.012759 0.378E-04 190.5084 + 47 -231.508915 0.312E-03 0.684378 0.309E-02 0.012744 0.349E-04 194.9399 + 49 -231.508926 0.305E-03 0.684333 0.306E-02 0.012747 0.328E-04 197.8648 + 50 -231.508924 0.299E-03 0.684250 0.300E-02 0.012748 0.321E-04 200.2289 + 51 -231.508875 0.293E-03 0.683743 0.295E-02 0.012743 0.315E-04 202.0926 + 52 -231.508866 0.287E-03 0.683559 0.290E-02 0.012743 0.309E-04 203.5912 + 53 -231.508895 0.291E-03 0.683744 0.294E-02 0.012748 0.311E-04 205.4248 + 54 -231.508935 0.289E-03 0.684180 0.292E-02 0.012751 0.307E-04 206.7715 + 55 -231.508920 0.284E-03 0.683951 0.287E-02 0.012751 0.301E-04 208.3294 + 58 -231.508882 0.281E-03 0.683423 0.279E-02 0.012750 0.309E-04 210.6706 + 60 -231.508871 0.272E-03 0.683116 0.270E-02 0.012753 0.299E-04 212.5792 + 61 -231.508938 0.277E-03 0.683533 0.273E-02 0.012763 0.300E-04 213.7545 + 62 -231.508925 0.273E-03 0.683365 0.269E-02 0.012762 0.295E-04 215.8095 + 63 -231.508889 0.271E-03 0.682969 0.268E-02 0.012759 0.292E-04 216.9343 + 65 -231.508861 0.270E-03 0.682667 0.266E-02 0.012756 0.292E-04 218.2041 + 67 -231.508862 0.262E-03 0.682776 0.258E-02 0.012754 0.284E-04 219.4562 + 68 -231.508875 0.259E-03 0.682819 0.255E-02 0.012757 0.281E-04 221.1535 + 69 -231.508829 0.259E-03 0.682349 0.255E-02 0.012752 0.280E-04 222.1850 + 71 -231.508850 0.251E-03 0.682650 0.246E-02 0.012753 0.273E-04 224.6140 + 73 -231.508835 0.245E-03 0.682617 0.241E-02 0.012750 0.267E-04 226.1570 + 74 -231.508845 0.242E-03 0.682722 0.238E-02 0.012751 0.263E-04 228.0362 + 76 -231.508838 0.236E-03 0.682607 0.232E-02 0.012751 0.257E-04 229.8902 + 77 -231.508838 0.233E-03 0.682642 0.229E-02 0.012751 0.253E-04 231.8923 + 78 -231.508779 0.241E-03 0.682046 0.234E-02 0.012745 0.264E-04 233.2320 + 79 -231.508760 0.239E-03 0.681826 0.232E-02 0.012744 0.261E-04 234.3675 + 80 -231.508748 0.236E-03 0.681733 0.229E-02 0.012743 0.258E-04 235.6706 + 82 -231.508749 0.230E-03 0.681669 0.224E-02 0.012744 0.252E-04 238.4991 + 84 -231.508793 0.228E-03 0.682038 0.221E-02 0.012749 0.249E-04 239.7266 + 86 -231.508838 0.219E-03 0.682499 0.216E-02 0.012753 0.235E-04 242.5570 + 87 -231.508834 0.217E-03 0.682429 0.214E-02 0.012753 0.232E-04 244.3807 + 89 -231.508897 0.219E-03 0.683009 0.215E-02 0.012760 0.236E-04 245.5486 + 90 -231.508902 0.217E-03 0.683042 0.213E-02 0.012761 0.233E-04 246.7769 + 91 -231.508892 0.215E-03 0.682933 0.211E-02 0.012760 0.231E-04 248.0873 + 93 -231.508864 0.211E-03 0.682713 0.207E-02 0.012757 0.227E-04 250.2574 + 95 -231.508851 0.208E-03 0.682570 0.203E-02 0.012755 0.226E-04 251.9451 + 96 -231.508855 0.206E-03 0.682677 0.202E-02 0.012755 0.224E-04 253.1225 + 97 -231.508876 0.205E-03 0.682876 0.201E-02 0.012757 0.223E-04 255.0260 + 100 -231.508856 0.200E-03 0.682638 0.196E-02 0.012756 0.218E-04 256.5290 + 101 -231.508864 0.194E-03 0.682633 0.190E-02 0.012758 0.214E-04 257.6293 + 103 -231.508846 0.191E-03 0.682385 0.187E-02 0.012757 0.211E-04 258.8568 + 104 -231.508837 0.190E-03 0.682262 0.186E-02 0.012757 0.209E-04 260.6618 + 105 -231.508840 0.188E-03 0.682272 0.184E-02 0.012757 0.207E-04 262.1901 + 107 -231.508804 0.186E-03 0.681942 0.182E-02 0.012753 0.206E-04 263.5574 + 110 -231.508764 0.183E-03 0.681724 0.179E-02 0.012746 0.199E-04 265.6590 + 111 -231.508772 0.181E-03 0.681782 0.177E-02 0.012748 0.197E-04 267.7630 + 113 -231.508783 0.179E-03 0.681894 0.176E-02 0.012749 0.195E-04 269.8148 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.274882763185430E-002 + ------- + +.. >>>>> [ RES MEM : 7.645088 GB ] [ VIRT MEM : 19.051933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 526.455049 s ] [ CPU TIME: 65776.779751 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.645088 GB ] [ VIRT MEM : 19.051933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 526.462436 s ] [ CPU TIME: 65777.722665 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8851106823162912 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41739988 +# PT2 -0.09138300 0.00017932 +# rPT2 -0.09023264 0.00017706 +# +# E+PT2 -231.50878289 0.00017932 +# E+rPT2 -231.50763253 0.00017706 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.780364366971900E-003 + E = -231.417399881704 + Variance = 0.681893812892007 +/- 1.758018884256911E-003 + PT norm = 0.112910706453614 +/- 8.631970456861191E-005 + PT2 = -9.138300418515734E-002 +/- 1.793158161217635E-004 + rPT2 = -9.023264376305562E-002 +/- 1.770585274742444E-004 + E+PT2 = -231.508782885889 +/- 1.793158161217635E-004 + E+rPT2 = -231.507632525467 +/- 1.770585274742444E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.280234587096 + Vee = 278.770078635533 + Vecp = 0.000000000000000E+000 + T = 231.212937604865 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0992 -231.58394482 + -0.1109 -231.57914893 + -0.1275 -231.57469969 + -0.1507 -231.57077850 + -0.1844 -231.56467312 + -0.2231 -231.56061866 + -0.2653 -231.55689991 + =========== =================== + +* Number of unique alpha determinants 85295 +* Number of unique beta determinants 85299 + +.. >>>>> [ RES MEM : 4.199837 GB ] [ VIRT MEM : 14.970947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 530.906121 s ] [ CPU TIME: 66333.140034 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.365841135382652 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4173998817 0.002780 0.217E-02 + 1 -231.4312530051 0.002584 0.250E-03 + 2 -231.4316267611 0.002704 0.279E-04 + 3 -231.4316931349 0.002759 0.289E-05 + 4 -231.4317073192 0.002773 0.642E-06 + 5 -231.4317112892 0.002783 0.193E-06 + 6 -231.4317123646 0.002789 0.453E-07 + 7 -231.4317126040 0.002790 0.831E-08 + 8 -231.4317126453 0.002790 0.150E-08 + 9 -231.4317126528 0.002790 0.284E-09 + 10 -231.4317126542 0.002790 0.579E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.813778 GB ] [ VIRT MEM : 15.778141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.458220 s ] [ CPU TIME: 71645.083226 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.149681 GB ] [ VIRT MEM : 14.918755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.521518 s ] [ CPU TIME: 71653.185479 s ] <<<<< .. + +* Energy of state 1 -231.4317126542474 +* S^2 of state 1 0.2789575534732497E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.136417 GB ] [ VIRT MEM : 14.918755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 576.222153 s ] [ CPU TIME: 71758.510957 s ] <<<<< .. + +* Number of generators 655347 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.135517 GB ] [ VIRT MEM : 14.906563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 576.480023 s ] [ CPU TIME: 71791.516745 s ] <<<<< .. + +* Number of selectors 655347 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -231.4317126542474 + +.. >>>>> [ RES MEM : 4.210087 GB ] [ VIRT MEM : 14.982796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 576.633227 s ] [ CPU TIME: 71811.126744 s ] <<<<< .. + +* Number of generators 655347 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.210087 GB ] [ VIRT MEM : 14.982796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 576.643012 s ] [ CPU TIME: 71812.379023 s ] <<<<< .. + +* Number of selectors 655347 +* pt2_n_tasks_max 66 +* Number of tasks 756535 +* Number of fragmented tasks 10876 +* Number of threads for PT2 128 +* Memory (Gb) 12.58823343623430 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.516381 0.207E-02 0.647137 0.228E-01 0.011484 0.184E-03 96.8210 + 4 -231.515330 0.179E-02 0.637551 0.184E-01 0.011365 0.182E-03 118.9745 + 5 -231.515394 0.136E-02 0.639627 0.141E-01 0.011350 0.136E-03 137.2681 + 6 -231.515481 0.105E-02 0.640645 0.112E-01 0.011351 0.103E-03 155.2782 + 7 -231.515453 0.884E-03 0.641734 0.949E-02 0.011324 0.906E-04 170.5048 + 8 -231.515414 0.762E-03 0.640278 0.830E-02 0.011333 0.785E-04 187.6939 + 9 -231.515612 0.699E-03 0.642708 0.771E-02 0.011348 0.708E-04 204.0642 + 10 -231.515727 0.634E-03 0.644032 0.700E-02 0.011359 0.641E-04 208.0382 + 11 -231.515316 0.724E-03 0.640671 0.733E-02 0.011304 0.818E-04 214.4304 + 12 -231.515574 0.728E-03 0.643467 0.735E-02 0.011327 0.814E-04 227.5307 + 13 -231.515061 0.838E-03 0.637886 0.870E-02 0.011284 0.864E-04 232.6604 + 14 -231.515092 0.775E-03 0.637387 0.806E-02 0.011298 0.811E-04 245.9019 + 15 -231.515151 0.722E-03 0.638279 0.754E-02 0.011300 0.752E-04 254.6591 + 16 -231.515270 0.685E-03 0.639580 0.717E-02 0.011310 0.711E-04 256.9155 + 17 -231.515387 0.654E-03 0.640287 0.676E-02 0.011327 0.689E-04 260.5303 + 18 -231.515222 0.638E-03 0.638518 0.662E-02 0.011313 0.666E-04 269.9278 + 19 -231.515109 0.613E-03 0.636991 0.657E-02 0.011308 0.595E-04 283.2243 + 20 -231.514990 0.593E-03 0.635959 0.632E-02 0.011294 0.582E-04 297.6736 + 21 -231.514877 0.575E-03 0.634627 0.615E-02 0.011285 0.560E-04 299.5854 + 22 -231.514979 0.558E-03 0.635564 0.594E-02 0.011297 0.546E-04 305.3651 + 23 -231.514853 0.537E-03 0.634150 0.581E-02 0.011286 0.521E-04 310.9338 + 24 -231.514759 0.523E-03 0.633606 0.559E-02 0.011270 0.525E-04 317.7539 + 25 -231.514818 0.505E-03 0.634127 0.538E-02 0.011277 0.509E-04 322.1689 + 26 -231.514773 0.487E-03 0.633216 0.525E-02 0.011280 0.490E-04 326.0879 + 27 -231.514773 0.468E-03 0.632876 0.510E-02 0.011284 0.473E-04 340.4370 + 28 -231.514848 0.457E-03 0.633266 0.493E-02 0.011296 0.471E-04 350.6668 + 29 -231.514797 0.444E-03 0.632975 0.476E-02 0.011287 0.463E-04 362.7226 + 30 -231.514752 0.420E-03 0.632140 0.449E-02 0.011288 0.447E-04 373.9156 + 31 -231.514796 0.408E-03 0.632522 0.436E-02 0.011295 0.436E-04 376.7892 + 32 -231.514824 0.396E-03 0.633034 0.425E-02 0.011294 0.422E-04 389.1591 + 33 -231.515019 0.440E-03 0.634928 0.466E-02 0.011315 0.458E-04 395.3230 + 34 -231.514937 0.434E-03 0.633871 0.465E-02 0.011312 0.445E-04 407.2192 + 35 -231.514928 0.422E-03 0.633563 0.452E-02 0.011313 0.433E-04 413.2365 + 36 -231.514852 0.417E-03 0.632933 0.444E-02 0.011304 0.432E-04 416.8512 + 37 -231.514912 0.399E-03 0.633601 0.419E-02 0.011308 0.419E-04 420.4298 + 38 -231.514874 0.391E-03 0.633343 0.409E-02 0.011302 0.413E-04 423.3754 + 39 -231.514823 0.384E-03 0.632828 0.401E-02 0.011296 0.406E-04 429.5962 + 40 -231.514946 0.409E-03 0.634190 0.421E-02 0.011307 0.425E-04 432.7011 + 41 -231.514948 0.398E-03 0.634272 0.411E-02 0.011306 0.414E-04 444.3813 + 42 -231.514931 0.389E-03 0.634003 0.402E-02 0.011306 0.404E-04 450.8153 + 43 -231.514959 0.377E-03 0.634367 0.391E-02 0.011309 0.393E-04 462.1626 + 44 -231.514973 0.369E-03 0.634430 0.382E-02 0.011311 0.384E-04 465.5663 + 45 -231.515002 0.362E-03 0.634757 0.375E-02 0.011313 0.376E-04 467.9841 + 46 -231.515105 0.382E-03 0.635852 0.393E-02 0.011324 0.394E-04 470.2802 + 47 -231.515008 0.387E-03 0.634832 0.398E-02 0.011315 0.395E-04 479.5429 + 48 -231.515102 0.382E-03 0.635576 0.394E-02 0.011327 0.389E-04 483.5581 + 49 -231.515129 0.375E-03 0.635801 0.387E-02 0.011330 0.382E-04 487.8625 + 50 -231.515156 0.369E-03 0.636027 0.379E-02 0.011334 0.376E-04 492.0659 + 51 -231.515160 0.362E-03 0.636246 0.372E-02 0.011331 0.373E-04 497.9520 + 52 -231.515132 0.356E-03 0.635916 0.366E-02 0.011330 0.367E-04 501.6148 + 53 -231.515099 0.342E-03 0.635542 0.355E-02 0.011327 0.351E-04 503.8942 + 54 -231.515172 0.343E-03 0.636436 0.360E-02 0.011332 0.348E-04 508.7409 + 55 -231.515166 0.337E-03 0.636442 0.354E-02 0.011331 0.342E-04 513.6016 + 56 -231.515185 0.336E-03 0.636658 0.351E-02 0.011333 0.339E-04 515.7036 + 58 -231.515125 0.327E-03 0.636259 0.340E-02 0.011324 0.334E-04 521.5595 + 59 -231.515138 0.312E-03 0.636424 0.323E-02 0.011325 0.324E-04 523.6284 + 60 -231.515177 0.309E-03 0.636723 0.319E-02 0.011330 0.322E-04 525.6236 + 61 -231.515111 0.311E-03 0.636125 0.319E-02 0.011323 0.325E-04 530.3892 + 62 -231.515121 0.306E-03 0.636063 0.314E-02 0.011326 0.321E-04 534.3856 + 63 -231.515206 0.292E-03 0.636928 0.305E-02 0.011334 0.295E-04 539.4315 + 64 -231.515178 0.289E-03 0.636589 0.302E-02 0.011331 0.291E-04 541.0548 + 67 -231.515196 0.279E-03 0.636852 0.293E-02 0.011332 0.279E-04 545.0801 + 68 -231.515231 0.277E-03 0.637276 0.292E-02 0.011335 0.277E-04 547.4716 + 69 -231.515214 0.274E-03 0.637115 0.284E-02 0.011333 0.278E-04 552.0942 + 70 -231.515210 0.270E-03 0.636998 0.281E-02 0.011334 0.274E-04 554.4927 + 71 -231.515175 0.268E-03 0.636592 0.280E-02 0.011331 0.271E-04 558.2555 + 72 -231.515194 0.265E-03 0.636831 0.277E-02 0.011333 0.268E-04 560.3762 + 73 -231.515162 0.264E-03 0.636524 0.275E-02 0.011329 0.267E-04 561.5291 + 74 -231.515179 0.261E-03 0.636728 0.272E-02 0.011331 0.264E-04 567.9213 + 76 -231.515286 0.268E-03 0.637814 0.281E-02 0.011341 0.270E-04 569.9996 + 77 -231.515287 0.265E-03 0.637887 0.277E-02 0.011341 0.266E-04 575.3463 + 78 -231.515264 0.262E-03 0.637640 0.275E-02 0.011338 0.264E-04 578.5689 + 79 -231.515278 0.260E-03 0.637823 0.272E-02 0.011339 0.261E-04 580.9117 + 80 -231.515258 0.257E-03 0.637629 0.269E-02 0.011337 0.259E-04 585.4618 + 81 -231.515234 0.255E-03 0.637420 0.267E-02 0.011334 0.257E-04 586.7345 + 82 -231.515213 0.253E-03 0.637173 0.265E-02 0.011333 0.254E-04 590.9153 + 84 -231.515296 0.267E-03 0.637852 0.274E-02 0.011343 0.272E-04 595.4083 + 85 -231.515280 0.264E-03 0.637653 0.272E-02 0.011341 0.269E-04 598.2558 + 86 -231.515265 0.261E-03 0.637458 0.269E-02 0.011340 0.266E-04 603.5470 + 87 -231.515291 0.260E-03 0.637707 0.267E-02 0.011343 0.265E-04 605.8847 + 89 -231.515256 0.256E-03 0.637393 0.263E-02 0.011339 0.262E-04 612.5692 + 91 -231.515205 0.249E-03 0.636879 0.258E-02 0.011334 0.251E-04 615.3424 + 92 -231.515229 0.248E-03 0.637154 0.257E-02 0.011336 0.249E-04 619.0579 + 93 -231.515280 0.250E-03 0.637695 0.260E-02 0.011341 0.251E-04 621.8287 + 94 -231.515261 0.248E-03 0.637593 0.257E-02 0.011338 0.250E-04 624.2113 + 96 -231.515219 0.245E-03 0.637241 0.253E-02 0.011332 0.248E-04 629.2476 + 97 -231.515212 0.243E-03 0.637251 0.250E-02 0.011331 0.246E-04 632.1278 + 98 -231.515190 0.241E-03 0.636956 0.249E-02 0.011330 0.244E-04 634.1325 + 100 -231.515187 0.230E-03 0.636875 0.239E-02 0.011330 0.231E-04 636.7096 + 101 -231.515130 0.234E-03 0.636324 0.243E-02 0.011324 0.236E-04 638.4890 + 103 -231.515105 0.230E-03 0.636163 0.238E-02 0.011321 0.233E-04 642.8811 + 104 -231.515087 0.229E-03 0.635947 0.237E-02 0.011320 0.231E-04 647.6263 + 105 -231.515121 0.228E-03 0.636275 0.234E-02 0.011323 0.233E-04 651.4526 + 107 -231.515147 0.226E-03 0.636627 0.233E-02 0.011324 0.230E-04 653.5462 + 109 -231.515133 0.223E-03 0.636532 0.229E-02 0.011322 0.228E-04 656.2780 + 110 -231.515113 0.236E-03 0.636238 0.237E-02 0.011321 0.248E-04 660.3536 + 111 -231.515087 0.235E-03 0.635998 0.236E-02 0.011319 0.247E-04 664.8755 + 113 -231.515099 0.231E-03 0.636128 0.232E-02 0.011320 0.243E-04 670.6360 + 114 -231.515120 0.230E-03 0.636267 0.230E-02 0.011323 0.243E-04 673.4409 + 115 -231.515123 0.228E-03 0.636313 0.228E-02 0.011323 0.241E-04 676.4504 + 118 -231.515098 0.227E-03 0.636195 0.228E-02 0.011319 0.239E-04 679.2670 + 120 -231.515066 0.224E-03 0.635849 0.225E-02 0.011316 0.236E-04 684.9351 + 122 -231.515101 0.214E-03 0.636067 0.216E-02 0.011322 0.222E-04 688.9385 + 123 -231.515118 0.212E-03 0.636273 0.216E-02 0.011324 0.221E-04 693.2850 + 124 -231.515090 0.213E-03 0.636014 0.216E-02 0.011321 0.221E-04 697.5254 + 125 -231.515117 0.213E-03 0.636271 0.215E-02 0.011323 0.221E-04 701.1944 + 126 -231.515107 0.211E-03 0.636150 0.214E-02 0.011323 0.220E-04 705.6560 + 127 -231.515128 0.211E-03 0.636374 0.213E-02 0.011325 0.219E-04 706.8954 + 128 -231.515120 0.209E-03 0.636300 0.212E-02 0.011324 0.217E-04 711.0174 + 129 -231.515122 0.207E-03 0.636308 0.210E-02 0.011324 0.215E-04 712.2828 + 131 -231.515104 0.206E-03 0.636200 0.210E-02 0.011321 0.212E-04 716.9214 + 134 -231.515085 0.204E-03 0.635974 0.208E-02 0.011320 0.211E-04 720.0549 + 135 -231.515067 0.204E-03 0.635765 0.207E-02 0.011318 0.210E-04 721.5916 + 136 -231.515062 0.202E-03 0.635690 0.206E-02 0.011318 0.208E-04 726.2435 + 137 -231.515103 0.203E-03 0.635879 0.206E-02 0.011325 0.209E-04 728.8230 + 138 -231.515118 0.202E-03 0.636044 0.205E-02 0.011327 0.208E-04 733.3575 + 139 -231.515130 0.201E-03 0.636119 0.204E-02 0.011328 0.207E-04 734.9867 + 141 -231.515172 0.200E-03 0.636478 0.203E-02 0.011334 0.208E-04 737.4341 + 142 -231.515167 0.199E-03 0.636436 0.201E-02 0.011333 0.206E-04 740.9608 + 143 -231.515172 0.198E-03 0.636514 0.200E-02 0.011333 0.205E-04 744.5928 + 144 -231.515173 0.196E-03 0.636545 0.199E-02 0.011334 0.203E-04 746.9929 + 146 -231.515199 0.195E-03 0.636853 0.198E-02 0.011336 0.201E-04 750.7279 + 147 -231.515183 0.194E-03 0.636686 0.197E-02 0.011334 0.201E-04 755.7079 + 149 -231.515157 0.189E-03 0.636428 0.193E-02 0.011331 0.194E-04 759.9373 + 151 -231.515149 0.189E-03 0.636330 0.194E-02 0.011331 0.193E-04 763.5136 + 152 -231.515134 0.189E-03 0.636181 0.193E-02 0.011329 0.193E-04 766.2579 + 153 -231.515163 0.190E-03 0.636445 0.193E-02 0.011333 0.194E-04 770.5938 + 154 -231.515138 0.190E-03 0.636214 0.193E-02 0.011330 0.195E-04 774.2249 + 155 -231.515152 0.187E-03 0.636254 0.191E-02 0.011333 0.192E-04 777.6428 + 156 -231.515136 0.187E-03 0.636113 0.190E-02 0.011331 0.191E-04 780.1351 + 157 -231.515142 0.186E-03 0.636161 0.189E-02 0.011332 0.190E-04 782.5948 + 158 -231.515128 0.185E-03 0.636018 0.188E-02 0.011330 0.190E-04 783.9432 + 159 -231.515109 0.185E-03 0.635815 0.188E-02 0.011328 0.189E-04 787.3303 + 160 -231.515140 0.186E-03 0.636192 0.191E-02 0.011331 0.190E-04 790.1325 + 161 -231.515137 0.185E-03 0.636156 0.190E-02 0.011330 0.189E-04 791.4489 + 162 -231.515124 0.183E-03 0.636124 0.188E-02 0.011328 0.185E-04 792.8800 + 163 -231.515118 0.182E-03 0.636030 0.187E-02 0.011328 0.184E-04 797.6840 + 165 -231.515135 0.180E-03 0.636204 0.185E-02 0.011329 0.182E-04 800.7334 + 167 -231.515116 0.179E-03 0.636011 0.184E-02 0.011327 0.181E-04 802.5610 + 168 -231.515113 0.178E-03 0.636021 0.183E-02 0.011327 0.180E-04 805.4152 + 169 -231.515092 0.178E-03 0.635799 0.184E-02 0.011325 0.180E-04 810.1491 + 170 -231.515072 0.178E-03 0.635611 0.183E-02 0.011322 0.180E-04 813.3256 + 171 -231.515068 0.174E-03 0.635571 0.179E-02 0.011322 0.176E-04 816.4483 + 172 -231.515053 0.173E-03 0.635422 0.179E-02 0.011321 0.175E-04 819.9555 + 173 -231.515045 0.173E-03 0.635329 0.178E-02 0.011320 0.175E-04 821.8556 + 174 -231.515025 0.173E-03 0.635116 0.178E-02 0.011318 0.175E-04 823.8479 + 175 -231.515013 0.172E-03 0.635003 0.178E-02 0.011317 0.174E-04 826.5723 + 176 -231.515017 0.171E-03 0.635059 0.177E-02 0.011317 0.173E-04 829.4033 + 177 -231.515007 0.171E-03 0.634963 0.176E-02 0.011316 0.173E-04 832.0613 + 180 -231.514999 0.164E-03 0.634882 0.171E-02 0.011315 0.164E-04 833.5627 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.131469618303240E-002 + ------- + +.. >>>>> [ RES MEM : 3.891472 GB ] [ VIRT MEM : 14.723671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1417.528140 s ] [ CPU TIME: 178636.575720 s ] <<<<< .. + +* Number of generators 655347 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.891472 GB ] [ VIRT MEM : 14.723671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1417.565031 s ] [ CPU TIME: 178641.299191 s ] <<<<< .. + +* Number of selectors 655347 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8959935120275796 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.43171265 +# PT2 -0.08328648 0.00016442 +# rPT2 -0.08235466 0.00016258 +# +# E+PT2 -231.51499914 0.00016442 +# E+rPT2 -231.51406732 0.00016258 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.789575534732497E-003 + E = -231.431712654247 + Variance = 0.634882475335187 +/- 1.713492240481127E-003 + PT norm = 0.106370560697180 +/- 7.701747377599345E-005 + PT2 = -8.328648269722902E-002 +/- 1.644186946732000E-004 + rPT2 = -8.235466468703966E-002 +/- 1.625791608623502E-004 + E+PT2 = -231.514999136945 +/- 1.644186946732000E-004 + E+rPT2 = -231.514067318934 +/- 1.625791608623502E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.285624865256 + Vee = 278.739033477998 + Vecp = 0.000000000000000E+000 + T = 231.235060268017 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0902 -231.58133524 + -0.0992 -231.58266879 + -0.1109 -231.58019952 + -0.1275 -231.57655114 + -0.1507 -231.57278531 + -0.1844 -231.56706434 + -0.2231 -231.56296745 + =========== =================== + +* Number of unique alpha determinants 140224 +* Number of unique beta determinants 140227 + +.. >>>>> [ RES MEM : 3.883163 GB ] [ VIRT MEM : 14.907135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1428.842182 s ] [ CPU TIME: 180059.825762 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.572123333811760 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4317126542 0.002790 0.189E-02 + 1 -231.4445221806 0.002710 0.228E-03 + 2 -231.4448662591 0.002835 0.237E-04 + 3 -231.4449272598 0.002893 0.249E-05 + 4 -231.4449405005 0.002907 0.545E-06 + 5 -231.4449438526 0.002914 0.143E-06 + 6 -231.4449446615 0.002919 0.324E-07 + 7 -231.4449448433 0.002921 0.716E-08 + 8 -231.4449448809 0.002922 0.154E-08 + 9 -231.4449448892 0.002922 0.332E-09 + 10 -231.4449448910 0.002922 0.708E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.970448 GB ] [ VIRT MEM : 16.401234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1530.710098 s ] [ CPU TIME: 192987.689980 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.642288 GB ] [ VIRT MEM : 14.682472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1530.853639 s ] [ CPU TIME: 193006.060967 s ] <<<<< .. + +* Energy of state 1 -231.4449448910231 +* S^2 of state 1 0.2922177036517942E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.523277 GB ] [ VIRT MEM : 14.569160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.315845 s ] [ CPU TIME: 193148.544160 s ] <<<<< .. + +* Number of generators 1310710 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.353310 GB ] [ VIRT MEM : 14.369942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.830809 s ] [ CPU TIME: 193211.096940 s ] <<<<< .. + +* Number of selectors 1310710 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -231.4449448910231 + +.. >>>>> [ RES MEM : 3.559135 GB ] [ VIRT MEM : 14.592621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1540.232632 s ] [ CPU TIME: 193262.527395 s ] <<<<< .. + +* Number of generators 1310710 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.568691 GB ] [ VIRT MEM : 14.603367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1540.251849 s ] [ CPU TIME: 193264.987560 s ] <<<<< .. + +* Number of selectors 1310710 +* pt2_n_tasks_max 132 +* Number of tasks 1478319 +* Number of fragmented tasks 11570 +* Number of threads for PT2 128 +* Memory (Gb) 25.16407046355307 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.520195 0.916E-03 0.579552 0.141E-01 0.010068 0.588E-04 491.0463 + 4 -231.520510 0.770E-03 0.585307 0.118E-01 0.010068 0.486E-04 600.8821 + 5 -231.520654 0.572E-03 0.585802 0.872E-02 0.010094 0.436E-04 692.6763 + 6 -231.520673 0.475E-03 0.585791 0.706E-02 0.010106 0.409E-04 779.4082 + 7 -231.520639 0.399E-03 0.586097 0.592E-02 0.010095 0.359E-04 850.7761 + 8 -231.520180 0.588E-03 0.581196 0.720E-02 0.010052 0.542E-04 933.9217 + 9 -231.520181 0.516E-03 0.582112 0.639E-02 0.010038 0.499E-04 1025.2582 + 10 -231.520624 0.647E-03 0.586348 0.717E-02 0.010081 0.626E-04 1050.4097 + 11 -231.520591 0.587E-03 0.585901 0.652E-02 0.010078 0.566E-04 1070.4721 + 12 -231.520438 0.535E-03 0.584319 0.604E-02 0.010063 0.504E-04 1130.9156 + 13 -231.520539 0.507E-03 0.585757 0.577E-02 0.010065 0.469E-04 1153.1385 + 14 -231.520431 0.482E-03 0.584395 0.551E-02 0.010058 0.440E-04 1215.5251 + 15 -231.520590 0.472E-03 0.585332 0.520E-02 0.010085 0.477E-04 1256.5329 + 16 -231.520550 0.443E-03 0.585358 0.486E-02 0.010074 0.460E-04 1262.6576 + 17 -231.520579 0.422E-03 0.585296 0.457E-02 0.010083 0.447E-04 1281.3471 + 18 -231.520526 0.401E-03 0.584380 0.440E-02 0.010083 0.421E-04 1324.4344 + 19 -231.520553 0.380E-03 0.584629 0.417E-02 0.010086 0.399E-04 1388.6911 + 20 -231.520464 0.373E-03 0.583805 0.409E-02 0.010075 0.398E-04 1458.5233 + 21 -231.520768 0.470E-03 0.586950 0.503E-02 0.010106 0.493E-04 1466.9771 + 22 -231.520784 0.448E-03 0.586994 0.479E-02 0.010111 0.472E-04 1487.9403 + 23 -231.520877 0.438E-03 0.588153 0.472E-02 0.010118 0.456E-04 1509.9931 + 24 -231.520762 0.434E-03 0.587187 0.461E-02 0.010103 0.464E-04 1546.6133 + 25 -231.520893 0.437E-03 0.588522 0.462E-02 0.010117 0.469E-04 1566.3576 + 26 -231.521031 0.442E-03 0.590014 0.469E-02 0.010131 0.472E-04 1580.7600 + 27 -231.521092 0.430E-03 0.590798 0.458E-02 0.010136 0.457E-04 1642.1905 + 28 -231.521035 0.418E-03 0.589960 0.449E-02 0.010134 0.440E-04 1697.2757 + 29 -231.521019 0.403E-03 0.589524 0.435E-02 0.010137 0.426E-04 1747.7110 + 30 -231.521042 0.389E-03 0.589668 0.416E-02 0.010141 0.415E-04 1799.9131 + 31 -231.521131 0.387E-03 0.590741 0.417E-02 0.010149 0.409E-04 1819.0817 + 32 -231.521098 0.372E-03 0.590332 0.401E-02 0.010146 0.394E-04 1861.8500 + 33 -231.521141 0.363E-03 0.590751 0.390E-02 0.010151 0.385E-04 1882.2754 + 34 -231.520978 0.385E-03 0.589266 0.402E-02 0.010132 0.419E-04 1941.6250 + 35 -231.520847 0.396E-03 0.587987 0.411E-02 0.010118 0.431E-04 1964.4865 + 36 -231.520954 0.409E-03 0.589345 0.434E-02 0.010125 0.424E-04 1980.5738 + 37 -231.520888 0.403E-03 0.588620 0.428E-02 0.010118 0.418E-04 1994.9130 + 38 -231.520892 0.392E-03 0.588585 0.417E-02 0.010119 0.407E-04 2006.3542 + 39 -231.520878 0.382E-03 0.588360 0.407E-02 0.010119 0.396E-04 2023.8673 + 40 -231.520882 0.372E-03 0.588405 0.397E-02 0.010119 0.386E-04 2045.6298 + 41 -231.520798 0.373E-03 0.587465 0.398E-02 0.010112 0.383E-04 2090.5775 + 42 -231.520624 0.394E-03 0.585909 0.413E-02 0.010091 0.414E-04 2114.7822 + 43 -231.520635 0.385E-03 0.585923 0.403E-02 0.010093 0.404E-04 2155.2895 + 44 -231.520696 0.381E-03 0.586555 0.399E-02 0.010098 0.399E-04 2165.7629 + 45 -231.520678 0.374E-03 0.586511 0.391E-02 0.010095 0.390E-04 2181.9928 + 46 -231.520676 0.366E-03 0.586441 0.382E-02 0.010096 0.381E-04 2191.5724 + 47 -231.520686 0.358E-03 0.586587 0.374E-02 0.010096 0.373E-04 2224.1620 + 48 -231.520732 0.352E-03 0.587114 0.367E-02 0.010098 0.364E-04 2239.3588 + 49 -231.520735 0.342E-03 0.587207 0.360E-02 0.010098 0.349E-04 2258.0121 + 50 -231.520687 0.339E-03 0.586706 0.356E-02 0.010094 0.344E-04 2278.5621 + 51 -231.520774 0.343E-03 0.587503 0.358E-02 0.010104 0.352E-04 2295.2710 + 52 -231.520829 0.341E-03 0.588270 0.360E-02 0.010108 0.346E-04 2312.5424 + 53 -231.520868 0.337E-03 0.588593 0.354E-02 0.010113 0.343E-04 2323.4879 + 54 -231.520817 0.335E-03 0.588155 0.351E-02 0.010107 0.342E-04 2342.4971 + 55 -231.520798 0.329E-03 0.587895 0.345E-02 0.010106 0.336E-04 2360.0818 + 56 -231.520751 0.319E-03 0.587324 0.337E-02 0.010103 0.326E-04 2365.7631 + 57 -231.520710 0.316E-03 0.586916 0.334E-02 0.010099 0.324E-04 2371.4920 + 58 -231.520754 0.314E-03 0.587497 0.333E-02 0.010101 0.320E-04 2392.1755 + 59 -231.520709 0.312E-03 0.586986 0.331E-02 0.010098 0.316E-04 2398.3587 + 60 -231.520654 0.312E-03 0.586353 0.332E-02 0.010093 0.315E-04 2412.1658 + 61 -231.520619 0.309E-03 0.585964 0.329E-02 0.010090 0.311E-04 2427.9468 + 62 -231.520628 0.307E-03 0.586020 0.329E-02 0.010091 0.306E-04 2439.9233 + 63 -231.520686 0.308E-03 0.586656 0.330E-02 0.010097 0.306E-04 2457.2013 + 64 -231.520667 0.304E-03 0.586386 0.326E-02 0.010095 0.301E-04 2460.1223 + 65 -231.520729 0.305E-03 0.586988 0.326E-02 0.010102 0.303E-04 2466.5458 + 67 -231.520713 0.297E-03 0.586976 0.316E-02 0.010098 0.296E-04 2478.1346 + 68 -231.520699 0.293E-03 0.586794 0.312E-02 0.010097 0.292E-04 2489.3986 + 69 -231.520658 0.292E-03 0.586407 0.310E-02 0.010092 0.291E-04 2502.8004 + 70 -231.520633 0.288E-03 0.586227 0.306E-02 0.010089 0.289E-04 2504.9023 + 71 -231.520630 0.284E-03 0.586213 0.302E-02 0.010089 0.285E-04 2523.4106 + 73 -231.520628 0.284E-03 0.586170 0.302E-02 0.010089 0.283E-04 2529.0371 + 74 -231.520614 0.281E-03 0.585934 0.299E-02 0.010089 0.280E-04 2546.4852 + 75 -231.520594 0.277E-03 0.585665 0.296E-02 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0.152E-03 0.585012 0.161E-02 0.010065 0.152E-04 3831.9498 + 242 -231.520471 0.152E-03 0.585046 0.161E-02 0.010066 0.151E-04 3838.0746 + 243 -231.520466 0.151E-03 0.585000 0.160E-02 0.010065 0.151E-04 3839.1915 + 244 -231.520466 0.151E-03 0.585020 0.159E-02 0.010065 0.150E-04 3851.6957 + 245 -231.520476 0.150E-03 0.585114 0.159E-02 0.010066 0.150E-04 3855.5098 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.006614807714650E-002 + ------- + +.. >>>>> [ RES MEM : 4.917923 GB ] [ VIRT MEM : 15.878891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5402.114085 s ] [ CPU TIME: 684771.539872 s ] <<<<< .. + +* Number of generators 1310710 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.917923 GB ] [ VIRT MEM : 15.878891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5402.179743 s ] [ CPU TIME: 684779.944362 s ] <<<<< .. + +* Number of selectors 1310710 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9062306796100081 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.44494489 +# PT2 -0.07553180 0.00014978 +# rPT2 -0.07477907 0.00014828 +# +# E+PT2 -231.52047669 0.00014978 +# E+rPT2 -231.51972396 0.00014828 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.922177036517942E-003 + E = -231.444944891023 + Variance = 0.585139170631613 +/- 1.583568179326194E-003 + PT norm = 0.100330195241246 +/- 7.442391353248536E-005 + PT2 = -7.553180249600541E-002 +/- 1.497766620536830E-004 + rPT2 = -7.477906535111052E-002 +/- 1.482840132191456E-004 + E+PT2 = -231.520476693519 +/- 1.497766620536830E-004 + E+rPT2 = -231.519723956374 +/- 1.482840132191456E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.289602169296 + Vee = 278.707586234271 + Vecp = 0.000000000000000E+000 + T = 231.257252579007 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0824 -231.57556087 + -0.0902 -231.57834287 + -0.0992 -231.58033263 + -0.1109 -231.57953477 + -0.1275 -231.57705031 + -0.1507 -231.57386996 + -0.1844 -231.56873056 + =========== =================== + +* Number of unique alpha determinants 232949 +* Number of unique beta determinants 232946 + +.. >>>>> [ RES MEM : 4.023048 GB ] [ VIRT MEM : 15.514988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5429.687768 s ] [ CPU TIME: 688240.708995 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.894752494990826 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4449448910 0.002922 0.175E-02 + 1 -231.4572830357 0.002920 0.235E-03 + 2 -231.4576165894 0.003064 0.223E-04 + 3 -231.4576772141 0.003135 0.253E-05 + 4 -231.4576920551 0.003156 0.663E-06 + 5 -231.4576964418 0.003164 0.192E-06 + 6 -231.4576975735 0.003171 0.451E-07 + 7 -231.4576978334 0.003174 0.102E-07 + 8 -231.4576978885 0.003175 0.238E-08 + 9 -231.4576979016 0.003176 0.569E-09 + 10 -231.4576979048 0.003176 0.141E-09 + 11 -231.4576979056 0.003177 0.357E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.875847 GB ] [ VIRT MEM : 19.034702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5723.611820 s ] [ CPU TIME: 725326.233297 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.024239 GB ] [ VIRT MEM : 15.511250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5723.910840 s ] [ CPU TIME: 725345.328400 s ] <<<<< .. + +* Energy of state 1 -231.4576979056214 +* S^2 of state 1 0.3176528569760827E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.803406 GB ] [ VIRT MEM : 15.285625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5740.653389 s ] [ CPU TIME: 725536.683775 s ] <<<<< .. + +* Number of generators 2621423 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.921768 GB ] [ VIRT MEM : 15.403805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5741.456591 s ] [ CPU TIME: 725628.501747 s ] <<<<< .. + +* Number of selectors 2621423 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -231.4576979056214 + +.. >>>>> [ RES MEM : 4.333599 GB ] [ VIRT MEM : 15.843281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5742.198668 s ] [ CPU TIME: 725723.484150 s ] <<<<< .. + +* Number of generators 2621423 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.353237 GB ] [ VIRT MEM : 15.864769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5742.237807 s ] [ CPU TIME: 725728.494057 s ] <<<<< .. + +* Number of selectors 2621423 +* pt2_n_tasks_max 263 +* Number of tasks 2912873 +* Number of fragmented tasks 12267 +* Number of threads for PT2 128 +* Memory (Gb) 50.31567775163799 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.523393 0.940E-03 0.514686 0.973E-02 0.008627 0.109E-03 1581.2276 + 4 -231.523265 0.647E-03 0.512518 0.695E-02 0.008625 0.730E-04 1922.2788 + 5 -231.523710 0.714E-03 0.516513 0.695E-02 0.008678 0.843E-04 2202.3535 + 6 -231.523463 0.631E-03 0.513758 0.630E-02 0.008656 0.717E-04 2463.5677 + 7 -231.523568 0.533E-03 0.513678 0.529E-02 0.008682 0.640E-04 2677.2733 + 8 -231.524210 0.819E-03 0.518970 0.726E-02 0.008766 0.104E-03 2933.9796 + 9 -231.524388 0.742E-03 0.520874 0.667E-02 0.008783 0.926E-04 3225.8395 + 10 -231.524358 0.662E-03 0.520717 0.595E-02 0.008778 0.827E-04 3278.0125 + 11 -231.524344 0.597E-03 0.520128 0.540E-02 0.008783 0.747E-04 3343.9693 + 12 -231.524456 0.563E-03 0.521335 0.508E-02 0.008791 0.702E-04 3523.1888 + 13 -231.524332 0.523E-03 0.520404 0.469E-02 0.008774 0.656E-04 3584.0574 + 14 -231.524384 0.487E-03 0.520845 0.435E-02 0.008780 0.610E-04 3797.3641 + 15 -231.524323 0.458E-03 0.520335 0.409E-02 0.008772 0.575E-04 3954.2992 + 16 -231.524785 0.635E-03 0.525408 0.642E-02 0.008815 0.691E-04 3976.1674 + 17 -231.524812 0.596E-03 0.525671 0.602E-02 0.008819 0.651E-04 4026.2639 + 18 -231.524904 0.569E-03 0.526398 0.572E-02 0.008831 0.625E-04 4177.6107 + 19 -231.525253 0.644E-03 0.529933 0.649E-02 0.008865 0.688E-04 4387.7869 + 20 -231.525366 0.621E-03 0.530594 0.618E-02 0.008885 0.681E-04 4609.8266 + 21 -231.525393 0.589E-03 0.530736 0.586E-02 0.008890 0.649E-04 4642.5430 + 22 -231.525410 0.562E-03 0.530994 0.559E-02 0.008890 0.618E-04 4712.2495 + 23 -231.525710 0.616E-03 0.534040 0.617E-02 0.008920 0.663E-04 4774.0919 + 24 -231.525703 0.590E-03 0.533969 0.590E-02 0.008919 0.634E-04 4850.8741 + 25 -231.525650 0.558E-03 0.533378 0.564E-02 0.008914 0.593E-04 4898.0234 + 26 -231.525485 0.562E-03 0.531984 0.559E-02 0.008893 0.607E-04 4938.5587 + 27 -231.525448 0.541E-03 0.531803 0.538E-02 0.008888 0.587E-04 5127.1289 + 28 -231.525397 0.517E-03 0.531129 0.514E-02 0.008885 0.563E-04 5281.6404 + 29 -231.525493 0.508E-03 0.532354 0.511E-02 0.008892 0.547E-04 5433.7635 + 30 -231.525471 0.491E-03 0.532032 0.494E-02 0.008890 0.529E-04 5563.2636 + 31 -231.525446 0.476E-03 0.532089 0.478E-02 0.008884 0.515E-04 5612.5688 + 32 -231.525489 0.464E-03 0.532667 0.468E-02 0.008885 0.499E-04 5743.1031 + 33 -231.525453 0.451E-03 0.532237 0.455E-02 0.008883 0.484E-04 5831.1986 + 34 -231.525515 0.440E-03 0.532735 0.441E-02 0.008891 0.476E-04 6012.3897 + 35 -231.525525 0.428E-03 0.532765 0.428E-02 0.008893 0.463E-04 6062.0736 + 36 -231.525530 0.416E-03 0.532907 0.416E-02 0.008893 0.450E-04 6116.1365 + 37 -231.525551 0.405E-03 0.533102 0.405E-02 0.008895 0.438E-04 6157.3952 + 38 -231.525598 0.397E-03 0.533443 0.396E-02 0.008901 0.431E-04 6191.7450 + 39 -231.525574 0.392E-03 0.533210 0.391E-02 0.008899 0.425E-04 6234.8428 + 40 -231.525782 0.435E-03 0.535271 0.434E-02 0.008921 0.468E-04 6282.8738 + 41 -231.525869 0.433E-03 0.536228 0.434E-02 0.008929 0.464E-04 6403.6124 + 42 -231.525880 0.423E-03 0.536463 0.424E-02 0.008928 0.452E-04 6510.1350 + 43 -231.525916 0.414E-03 0.536892 0.416E-02 0.008931 0.443E-04 6651.8925 + 44 -231.525941 0.405E-03 0.537191 0.407E-02 0.008933 0.433E-04 6685.2328 + 45 -231.525996 0.397E-03 0.537622 0.401E-02 0.008940 0.420E-04 6743.3439 + 46 -231.526086 0.399E-03 0.538947 0.414E-02 0.008945 0.413E-04 6768.6388 + 47 -231.526138 0.396E-03 0.539622 0.411E-02 0.008949 0.411E-04 6874.2716 + 48 -231.526131 0.388E-03 0.539503 0.403E-02 0.008948 0.402E-04 6913.8566 + 49 -231.526210 0.388E-03 0.540502 0.407E-02 0.008954 0.398E-04 6958.3096 + 50 -231.526277 0.379E-03 0.540939 0.399E-02 0.008967 0.387E-04 7013.1277 + 51 -231.526262 0.373E-03 0.540874 0.392E-02 0.008963 0.383E-04 7060.5190 + 52 -231.526193 0.372E-03 0.540150 0.391E-02 0.008956 0.382E-04 7107.2992 + 53 -231.526164 0.366E-03 0.539824 0.385E-02 0.008954 0.375E-04 7138.9200 + 54 -231.526156 0.360E-03 0.539819 0.378E-02 0.008952 0.369E-04 7187.7230 + 55 -231.526294 0.374E-03 0.541259 0.395E-02 0.008965 0.379E-04 7233.6338 + 56 -231.526283 0.367E-03 0.541240 0.388E-02 0.008963 0.373E-04 7260.7597 + 57 -231.526265 0.361E-03 0.540995 0.382E-02 0.008962 0.366E-04 7276.8067 + 58 -231.526213 0.357E-03 0.540391 0.378E-02 0.008958 0.362E-04 7334.8167 + 59 -231.526222 0.351E-03 0.540483 0.372E-02 0.008959 0.356E-04 7350.5207 + 60 -231.526201 0.346E-03 0.540211 0.367E-02 0.008958 0.350E-04 7384.0086 + 61 -231.526177 0.343E-03 0.539753 0.363E-02 0.008959 0.346E-04 7424.5591 + 62 -231.526139 0.339E-03 0.539330 0.360E-02 0.008956 0.342E-04 7453.2805 + 63 -231.526168 0.335E-03 0.539628 0.355E-02 0.008959 0.338E-04 7496.8215 + 64 -231.526149 0.330E-03 0.539351 0.351E-02 0.008958 0.333E-04 7503.2361 + 65 -231.526197 0.329E-03 0.539910 0.350E-02 0.008962 0.330E-04 7519.7771 + 66 -231.526343 0.346E-03 0.541334 0.364E-02 0.008977 0.349E-04 7523.5843 + 67 -231.526359 0.341E-03 0.541501 0.359E-02 0.008978 0.344E-04 7544.1874 + 68 -231.526310 0.340E-03 0.540993 0.357E-02 0.008974 0.342E-04 7571.2098 + 69 -231.526278 0.336E-03 0.540670 0.354E-02 0.008970 0.339E-04 7611.2047 + 70 -231.526305 0.333E-03 0.540904 0.349E-02 0.008973 0.336E-04 7616.2504 + 71 -231.526301 0.328E-03 0.540993 0.345E-02 0.008972 0.332E-04 7657.4215 + 72 -231.526284 0.327E-03 0.540759 0.341E-02 0.008971 0.335E-04 7666.2272 + 73 -231.526302 0.323E-03 0.540930 0.337E-02 0.008973 0.331E-04 7684.7636 + 74 -231.526308 0.319E-03 0.540983 0.332E-02 0.008974 0.326E-04 7731.1188 + 75 -231.526288 0.315E-03 0.540727 0.329E-02 0.008973 0.322E-04 7747.5352 + 76 -231.526306 0.311E-03 0.540878 0.325E-02 0.008975 0.318E-04 7770.0295 + 77 -231.526317 0.307E-03 0.540984 0.321E-02 0.008976 0.314E-04 7812.1763 + 78 -231.526250 0.311E-03 0.540311 0.324E-02 0.008969 0.318E-04 7850.5735 + 79 -231.526287 0.312E-03 0.540611 0.324E-02 0.008973 0.320E-04 7856.5242 + 80 -231.526281 0.309E-03 0.540541 0.320E-02 0.008972 0.316E-04 7899.3900 + 81 -231.526315 0.307E-03 0.540825 0.317E-02 0.008976 0.315E-04 7912.5720 + 82 -231.526239 0.312E-03 0.540065 0.322E-02 0.008969 0.319E-04 7952.0066 + 83 -231.526257 0.309E-03 0.540234 0.319E-02 0.008971 0.316E-04 7956.5825 + 84 -231.526287 0.307E-03 0.540464 0.316E-02 0.008976 0.315E-04 7994.0342 + 85 -231.526300 0.303E-03 0.540582 0.312E-02 0.008977 0.312E-04 8021.6473 + 86 -231.526280 0.300E-03 0.540397 0.309E-02 0.008975 0.309E-04 8058.3202 + 87 -231.526267 0.297E-03 0.540295 0.306E-02 0.008973 0.306E-04 8094.4418 + 88 -231.526302 0.294E-03 0.540566 0.303E-02 0.008978 0.303E-04 8098.0222 + 89 -231.526308 0.291E-03 0.540589 0.299E-02 0.008979 0.300E-04 8126.3534 + 90 -231.526343 0.290E-03 0.540935 0.298E-02 0.008983 0.299E-04 8133.3030 + 91 -231.526358 0.287E-03 0.541142 0.295E-02 0.008984 0.296E-04 8178.5322 + 92 -231.526353 0.284E-03 0.541170 0.292E-02 0.008982 0.293E-04 8201.6585 + 93 -231.526358 0.281E-03 0.541184 0.289E-02 0.008983 0.290E-04 8230.7216 + 94 -231.526385 0.279E-03 0.541501 0.287E-02 0.008986 0.288E-04 8238.5802 + 95 -231.526351 0.278E-03 0.541157 0.287E-02 0.008982 0.287E-04 8255.1685 + 96 -231.526360 0.276E-03 0.541250 0.284E-02 0.008983 0.284E-04 8285.8854 + 97 -231.526356 0.273E-03 0.541194 0.281E-02 0.008983 0.280E-04 8323.3755 + 98 -231.526325 0.272E-03 0.540872 0.280E-02 0.008980 0.279E-04 8337.8284 + 99 -231.526308 0.270E-03 0.540671 0.278E-02 0.008978 0.277E-04 8338.9899 + 100 -231.526265 0.270E-03 0.540272 0.278E-02 0.008973 0.278E-04 8364.7397 + 101 -231.526329 0.275E-03 0.540919 0.283E-02 0.008980 0.284E-04 8378.6822 + 103 -231.526334 0.271E-03 0.540951 0.278E-02 0.008981 0.279E-04 8416.4702 + 104 -231.526320 0.269E-03 0.540831 0.277E-02 0.008979 0.276E-04 8461.1741 + 105 -231.526339 0.267E-03 0.541059 0.275E-02 0.008981 0.274E-04 8495.0219 + 106 -231.526325 0.265E-03 0.540932 0.273E-02 0.008979 0.272E-04 8503.0047 + 107 -231.526291 0.264E-03 0.540548 0.273E-02 0.008976 0.271E-04 8516.4415 + 109 -231.526233 0.263E-03 0.539933 0.272E-02 0.008970 0.270E-04 8537.5806 + 110 -231.526220 0.261E-03 0.539848 0.270E-02 0.008968 0.268E-04 8558.7386 + 111 -231.526274 0.265E-03 0.540393 0.273E-02 0.008973 0.271E-04 8591.4249 + 112 -231.526303 0.264E-03 0.540736 0.272E-02 0.008976 0.270E-04 8601.1720 + 113 -231.526290 0.261E-03 0.540582 0.271E-02 0.008975 0.265E-04 8633.4944 + 114 -231.526262 0.260E-03 0.540270 0.270E-02 0.008973 0.264E-04 8669.4530 + 115 -231.526242 0.259E-03 0.540025 0.269E-02 0.008971 0.262E-04 8691.7821 + 116 -231.526261 0.257E-03 0.540273 0.268E-02 0.008973 0.260E-04 8696.1619 + 117 -231.526249 0.255E-03 0.540189 0.266E-02 0.008971 0.258E-04 8701.0141 + 118 -231.526222 0.254E-03 0.539948 0.265E-02 0.008968 0.258E-04 8724.6324 + 119 -231.526207 0.253E-03 0.539798 0.263E-02 0.008966 0.257E-04 8734.1499 + 120 -231.526201 0.251E-03 0.539815 0.261E-02 0.008964 0.255E-04 8774.7902 + 121 -231.526194 0.249E-03 0.539795 0.258E-02 0.008963 0.253E-04 8778.8639 + 122 -231.526195 0.247E-03 0.539864 0.256E-02 0.008963 0.251E-04 8808.3037 + 123 -231.526165 0.246E-03 0.539531 0.256E-02 0.008960 0.250E-04 8847.1762 + 124 -231.526118 0.245E-03 0.539218 0.255E-02 0.008953 0.248E-04 8887.9311 + 125 -231.526136 0.244E-03 0.539418 0.254E-02 0.008954 0.246E-04 8921.9439 + 126 -231.526112 0.243E-03 0.539163 0.253E-02 0.008952 0.245E-04 8959.7168 + 127 -231.526129 0.241E-03 0.539269 0.251E-02 0.008955 0.244E-04 8970.1687 + 128 -231.526105 0.241E-03 0.539021 0.251E-02 0.008952 0.244E-04 9007.1128 + 129 -231.526074 0.241E-03 0.538705 0.251E-02 0.008949 0.244E-04 9015.8261 + 130 -231.526057 0.240E-03 0.538538 0.249E-02 0.008947 0.243E-04 9018.5679 + 131 -231.526040 0.238E-03 0.538318 0.248E-02 0.008946 0.241E-04 9053.9311 + 132 -231.526040 0.237E-03 0.538298 0.247E-02 0.008946 0.239E-04 9059.2665 + 133 -231.526025 0.235E-03 0.538115 0.246E-02 0.008945 0.237E-04 9068.1382 + 134 -231.526022 0.234E-03 0.538055 0.244E-02 0.008945 0.235E-04 9095.8622 + 135 -231.526002 0.233E-03 0.537858 0.243E-02 0.008943 0.235E-04 9109.9253 + 136 -231.525996 0.231E-03 0.537816 0.242E-02 0.008942 0.233E-04 9132.4954 + 137 -231.526061 0.239E-03 0.538508 0.250E-02 0.008948 0.239E-04 9171.4191 + 138 -231.526048 0.237E-03 0.538405 0.248E-02 0.008946 0.238E-04 9202.7444 + 139 -231.526057 0.236E-03 0.538463 0.246E-02 0.008948 0.237E-04 9210.7718 + 140 -231.526044 0.233E-03 0.538348 0.246E-02 0.008946 0.230E-04 9212.8511 + 141 -231.526052 0.231E-03 0.538383 0.244E-02 0.008947 0.229E-04 9236.4423 + 142 -231.526035 0.230E-03 0.538188 0.243E-02 0.008946 0.228E-04 9265.2670 + 143 -231.526003 0.231E-03 0.537897 0.243E-02 0.008942 0.229E-04 9301.3859 + 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0.138E-03 0.541325 0.148E-02 0.008964 0.133E-04 12772.6649 + 372 -231.526282 0.137E-03 0.541302 0.147E-02 0.008964 0.132E-04 12790.6828 + 373 -231.526286 0.137E-03 0.541328 0.147E-02 0.008965 0.132E-04 12799.9360 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.964835432907761E-003 + ------- + +.. >>>>> [ RES MEM : 5.319492 GB ] [ VIRT MEM : 16.381466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18561.456510 s ] [ CPU TIME: 2361701.483472 s ] <<<<< .. + +* Number of generators 2621423 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.317047 GB ] [ VIRT MEM : 16.381470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18561.520470 s ] [ CPU TIME: 2361709.670882 s ] <<<<< .. + +* Number of selectors 2621423 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9153891221605323 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.45769791 +# PT2 -0.06858851 0.00013687 +# rPT2 -0.06797909 0.00013565 +# +# E+PT2 -231.52628642 0.00013687 +# E+rPT2 -231.52567700 0.00013565 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.176528569760827E-003 + E = -231.457697905621 + Variance = 0.541328116405900 +/- 1.467530596921144E-003 + PT norm = 9.468281487634259E-002 +/- 6.975982788861402E-005 + PT2 = -6.858851298027591E-002 +/- 1.368670868250223E-004 + rPT2 = -6.797909161110380E-002 +/- 1.356509979520723E-004 + E+PT2 = -231.526286418602 +/- 1.368670868250223E-004 + E+rPT2 = -231.525676997233 +/- 1.356509979520723E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.299972428622 + Vee = 278.680148080981 + Vecp = 0.000000000000000E+000 + T = 231.282307977026 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0748 -231.58518933 + -0.0824 -231.58033640 + -0.0902 -231.58014536 + -0.0992 -231.58086594 + -0.1109 -231.58012188 + -0.1275 -231.57801726 + -0.1507 -231.57512313 + =========== =================== + +* Number of unique alpha determinants 384819 +* Number of unique beta determinants 384821 + +.. >>>>> [ RES MEM : 5.124607 GB ] [ VIRT MEM : 17.102566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18653.243250 s ] [ CPU TIME: 2373086.308139 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.363793604075909 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4576979056 0.003177 0.168E-02 + 1 -231.4698874499 0.003133 0.224E-03 + 2 -231.4702136439 0.003279 0.201E-04 + 3 -231.4702690332 0.003346 0.238E-05 + 4 -231.4702830421 0.003365 0.682E-06 + 5 -231.4702878112 0.003370 0.219E-06 + 6 -231.4702891595 0.003375 0.538E-07 + 7 -231.4702894829 0.003377 0.128E-07 + 8 -231.4702895547 0.003378 0.316E-08 + 9 -231.4702895728 0.003379 0.815E-09 + 10 -231.4702895777 0.003380 0.228E-09 + 11 -231.4702895790 0.003380 0.621E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.226929 GB ] [ VIRT MEM : 24.571358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19639.932852 s ] [ CPU TIME: 2496296.961897 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.523758 GB ] [ VIRT MEM : 17.524467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19640.421431 s ] [ CPU TIME: 2496309.337897 s ] <<<<< .. + +* Energy of state 1 -231.4702895790287 +* S^2 of state 1 0.3380452975486541E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.079029 GB ] [ VIRT MEM : 17.051769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19669.910763 s ] [ CPU TIME: 2496604.853635 s ] <<<<< .. + +* Number of generators 5242854 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.291733 GB ] [ VIRT MEM : 17.266624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19671.461460 s ] [ CPU TIME: 2496745.978587 s ] <<<<< .. + +* Number of selectors 5242854 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -231.4702895790287 + +.. >>>>> [ RES MEM : 6.073009 GB ] [ VIRT MEM : 18.090858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19673.324260 s ] [ CPU TIME: 2496976.991592 s ] <<<<< .. + +* Number of generators 5242854 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.111832 GB ] [ VIRT MEM : 18.129925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19673.398212 s ] [ CPU TIME: 2496980.566089 s ] <<<<< .. + +* Number of selectors 5242854 +* pt2_n_tasks_max 525 +* Number of tasks 5746485 +* Number of fragmented tasks 13132 +* Number of threads for PT2 128 +* Memory (Gb) 73.36915571458638 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.531176 0.957E-03 0.492409 0.131E-01 0.007798 0.710E-04 4923.0384 + 4 -231.531252 0.646E-03 0.490091 0.918E-02 0.007832 0.592E-04 5969.6929 + 5 -231.531184 0.493E-03 0.488986 0.704E-02 0.007832 0.447E-04 6845.0815 + 6 -231.531727 0.698E-03 0.493093 0.719E-02 0.007902 0.804E-04 7694.6155 + 7 -231.532485 0.984E-03 0.499958 0.936E-02 0.007982 0.108E-03 8437.8087 + 8 -231.531701 0.117E-02 0.492823 0.109E-01 0.007896 0.129E-03 9292.2969 + 9 -231.531914 0.105E-02 0.494127 0.970E-02 0.007926 0.118E-03 10174.0845 + 10 -231.531576 0.100E-02 0.490303 0.950E-02 0.007896 0.109E-03 10391.9002 + 11 -231.531639 0.902E-03 0.491933 0.873E-02 0.007891 0.972E-04 10572.4847 + 12 -231.532034 0.927E-03 0.496726 0.940E-02 0.007925 0.970E-04 11129.6749 + 13 -231.532284 0.870E-03 0.499842 0.907E-02 0.007945 0.887E-04 11281.4602 + 14 -231.532149 0.816E-03 0.498391 0.851E-02 0.007932 0.830E-04 11990.9342 + 15 -231.532061 0.762E-03 0.497125 0.801E-02 0.007929 0.772E-04 12388.9288 + 16 -231.532258 0.740E-03 0.499436 0.784E-02 0.007946 0.743E-04 12449.3888 + 17 -231.532185 0.698E-03 0.498553 0.741E-02 0.007939 0.700E-04 12589.6620 + 18 -231.532061 0.667E-03 0.497305 0.708E-02 0.007927 0.665E-04 12921.5075 + 19 -231.532167 0.640E-03 0.498711 0.684E-02 0.007935 0.633E-04 13592.5793 + 20 -231.532091 0.611E-03 0.497662 0.657E-02 0.007930 0.602E-04 14301.9636 + 21 -231.531960 0.596E-03 0.495935 0.649E-02 0.007923 0.577E-04 14382.6422 + 22 -231.531786 0.602E-03 0.494343 0.643E-02 0.007902 0.598E-04 14622.2569 + 23 -231.531784 0.575E-03 0.494747 0.615E-02 0.007897 0.574E-04 14838.7156 + 24 -231.531608 0.578E-03 0.492947 0.616E-02 0.007878 0.582E-04 15145.2428 + 25 -231.531449 0.578E-03 0.491133 0.620E-02 0.007865 0.572E-04 15299.0772 + 26 -231.531453 0.556E-03 0.491206 0.595E-02 0.007866 0.549E-04 15406.5785 + 27 -231.531526 0.539E-03 0.491751 0.575E-02 0.007874 0.534E-04 16002.7044 + 28 -231.531577 0.522E-03 0.492393 0.558E-02 0.007877 0.515E-04 16483.3343 + 29 -231.531522 0.507E-03 0.491858 0.541E-02 0.007872 0.500E-04 17003.0187 + 30 -231.531519 0.490E-03 0.491977 0.522E-02 0.007869 0.484E-04 17456.5044 + 31 -231.531470 0.478E-03 0.491300 0.513E-02 0.007866 0.467E-04 17581.0656 + 32 -231.531522 0.465E-03 0.491899 0.500E-02 0.007870 0.454E-04 18053.7928 + 33 -231.531483 0.453E-03 0.491506 0.487E-02 0.007865 0.442E-04 18287.6560 + 34 -231.531426 0.445E-03 0.491002 0.476E-02 0.007859 0.437E-04 18829.6974 + 35 -231.531346 0.440E-03 0.490162 0.470E-02 0.007851 0.432E-04 18963.0935 + 36 -231.531290 0.431E-03 0.489617 0.460E-02 0.007845 0.424E-04 19117.7309 + 37 -231.531326 0.413E-03 0.490013 0.441E-02 0.007848 0.410E-04 19236.5052 + 38 -231.531257 0.408E-03 0.489261 0.436E-02 0.007842 0.404E-04 19338.1644 + 39 -231.531340 0.406E-03 0.490154 0.434E-02 0.007850 0.401E-04 19516.1340 + 40 -231.531297 0.403E-03 0.489593 0.431E-02 0.007847 0.398E-04 19643.3018 + 41 -231.531240 0.397E-03 0.489117 0.423E-02 0.007841 0.395E-04 20073.5115 + 42 -231.531177 0.393E-03 0.488409 0.419E-02 0.007835 0.389E-04 20405.1101 + 43 -231.531295 0.400E-03 0.489611 0.425E-02 0.007846 0.396E-04 20788.8546 + 44 -231.531404 0.406E-03 0.490737 0.430E-02 0.007857 0.402E-04 20883.6623 + 45 -231.531320 0.405E-03 0.489959 0.428E-02 0.007848 0.403E-04 21066.2036 + 46 -231.531425 0.410E-03 0.490980 0.431E-02 0.007860 0.412E-04 21138.2701 + 47 -231.531316 0.416E-03 0.489868 0.436E-02 0.007849 0.416E-04 21459.3100 + 48 -231.531421 0.421E-03 0.491086 0.444E-02 0.007857 0.416E-04 21583.2217 + 49 -231.531292 0.428E-03 0.489908 0.449E-02 0.007843 0.425E-04 21750.4978 + 50 -231.531353 0.421E-03 0.490466 0.442E-02 0.007849 0.418E-04 21907.4560 + 51 -231.531342 0.413E-03 0.490278 0.433E-02 0.007849 0.409E-04 22045.9212 + 52 -231.531347 0.405E-03 0.490458 0.425E-02 0.007848 0.402E-04 22177.7004 + 53 -231.531305 0.396E-03 0.490129 0.417E-02 0.007842 0.390E-04 22269.4880 + 54 -231.531378 0.395E-03 0.490667 0.413E-02 0.007851 0.394E-04 22421.8002 + 55 -231.531370 0.388E-03 0.490608 0.406E-02 0.007851 0.386E-04 22551.5072 + 56 -231.531394 0.386E-03 0.490766 0.401E-02 0.007854 0.387E-04 22628.0835 + 57 -231.531440 0.382E-03 0.491274 0.397E-02 0.007858 0.382E-04 22685.7133 + 58 -231.531430 0.375E-03 0.491180 0.390E-02 0.007856 0.376E-04 22827.0446 + 59 -231.531417 0.369E-03 0.491134 0.383E-02 0.007854 0.370E-04 22887.1664 + 60 -231.531324 0.369E-03 0.490231 0.384E-02 0.007844 0.370E-04 22996.4507 + 61 -231.531315 0.363E-03 0.490059 0.378E-02 0.007844 0.364E-04 23123.2583 + 62 -231.531348 0.359E-03 0.490407 0.373E-02 0.007847 0.359E-04 23239.7469 + 63 -231.531428 0.362E-03 0.491341 0.379E-02 0.007853 0.359E-04 23403.7844 + 64 -231.531480 0.365E-03 0.491806 0.381E-02 0.007858 0.360E-04 23457.7505 + 65 -231.531455 0.360E-03 0.491516 0.376E-02 0.007856 0.355E-04 23503.3923 + 67 -231.531470 0.357E-03 0.491744 0.372E-02 0.007857 0.352E-04 23584.0437 + 68 -231.531491 0.352E-03 0.492065 0.367E-02 0.007858 0.347E-04 23669.9103 + 69 -231.531497 0.347E-03 0.491972 0.362E-02 0.007860 0.343E-04 23776.5473 + 70 -231.531508 0.342E-03 0.491963 0.357E-02 0.007863 0.339E-04 23794.3656 + 71 -231.531484 0.337E-03 0.491697 0.353E-02 0.007861 0.332E-04 23921.0596 + 72 -231.531450 0.334E-03 0.491377 0.350E-02 0.007857 0.330E-04 23931.5909 + 73 -231.531420 0.331E-03 0.491053 0.346E-02 0.007854 0.327E-04 23971.6490 + 74 -231.531430 0.327E-03 0.491189 0.342E-02 0.007854 0.322E-04 24104.4789 + 75 -231.531418 0.322E-03 0.490967 0.338E-02 0.007854 0.318E-04 24147.3263 + 76 -231.531399 0.317E-03 0.490864 0.332E-02 0.007851 0.315E-04 24211.6046 + 77 -231.531423 0.314E-03 0.491203 0.329E-02 0.007852 0.311E-04 24344.2794 + 78 -231.531477 0.314E-03 0.491769 0.330E-02 0.007858 0.312E-04 24433.8225 + 79 -231.531496 0.311E-03 0.491981 0.326E-02 0.007859 0.308E-04 24447.2889 + 80 -231.531471 0.308E-03 0.491757 0.323E-02 0.007856 0.306E-04 24579.9464 + 81 -231.531468 0.304E-03 0.491570 0.319E-02 0.007858 0.303E-04 24622.2132 + 82 -231.531421 0.304E-03 0.491055 0.320E-02 0.007853 0.303E-04 24713.5113 + 83 -231.531374 0.304E-03 0.490554 0.320E-02 0.007849 0.302E-04 24728.3397 + 84 -231.531361 0.298E-03 0.490408 0.315E-02 0.007848 0.295E-04 24828.2510 + 85 -231.531338 0.296E-03 0.490182 0.312E-02 0.007845 0.292E-04 24910.7594 + 86 -231.531361 0.293E-03 0.490431 0.309E-02 0.007847 0.290E-04 25022.8640 + 87 -231.531409 0.294E-03 0.490875 0.309E-02 0.007852 0.291E-04 25113.3538 + 88 -231.531483 0.300E-03 0.491547 0.312E-02 0.007861 0.300E-04 25120.6167 + 89 -231.531522 0.299E-03 0.492061 0.313E-02 0.007864 0.298E-04 25206.1790 + 90 -231.531521 0.296E-03 0.492029 0.310E-02 0.007864 0.294E-04 25227.2821 + 91 -231.531514 0.292E-03 0.491960 0.306E-02 0.007864 0.291E-04 25354.2068 + 92 -231.531549 0.291E-03 0.492231 0.304E-02 0.007868 0.291E-04 25430.4459 + 93 -231.531524 0.289E-03 0.491899 0.303E-02 0.007866 0.288E-04 25517.5144 + 94 -231.531533 0.281E-03 0.491994 0.296E-02 0.007867 0.279E-04 25547.4044 + 95 -231.531522 0.278E-03 0.491954 0.293E-02 0.007865 0.277E-04 25593.8955 + 96 -231.531538 0.276E-03 0.492105 0.290E-02 0.007867 0.274E-04 25677.3536 + 97 -231.531529 0.273E-03 0.492002 0.288E-02 0.007867 0.272E-04 25780.3010 + 98 -231.531555 0.272E-03 0.492300 0.286E-02 0.007869 0.270E-04 25829.4774 + 99 -231.531538 0.269E-03 0.492024 0.285E-02 0.007868 0.267E-04 25839.1883 + 100 -231.531605 0.275E-03 0.492779 0.292E-02 0.007874 0.271E-04 25897.1780 + 101 -231.531584 0.273E-03 0.492478 0.290E-02 0.007873 0.269E-04 25955.5784 + 103 -231.531579 0.268E-03 0.492310 0.285E-02 0.007875 0.264E-04 26072.0048 + 104 -231.531533 0.270E-03 0.491829 0.287E-02 0.007870 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0.119E-04 44738.6143 + 671 -231.531819 0.124E-03 0.494903 0.133E-02 0.007898 0.119E-04 44739.7855 + 672 -231.531814 0.124E-03 0.494865 0.133E-02 0.007897 0.119E-04 44769.2016 + 673 -231.531811 0.124E-03 0.494825 0.133E-02 0.007897 0.118E-04 44775.0612 + 674 -231.531811 0.123E-03 0.494819 0.133E-02 0.007897 0.118E-04 44790.0353 + 677 -231.531819 0.123E-03 0.494898 0.132E-02 0.007898 0.118E-04 44798.7952 + 678 -231.531818 0.123E-03 0.494888 0.132E-02 0.007898 0.118E-04 44819.7962 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.897698881371866E-003 + ------- + +.. >>>>> [ RES MEM : 7.409794 GB ] [ VIRT MEM : 18.692543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64529.416366 s ] [ CPU TIME: 8216953.513072 s ] <<<<< .. + +* Number of generators 5242854 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.411541 GB ] [ VIRT MEM : 18.692543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64529.527496 s ] [ CPU TIME: 8216953.624069 s ] <<<<< .. + +* Number of selectors 5242854 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9245495967188782 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.47028958 +# PT2 -0.06152836 0.00012293 +# rPT2 -0.06104623 0.00012196 +# +# E+PT2 -231.53181794 0.00012293 +# E+rPT2 -231.53133581 0.00012196 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.380452975486541E-003 + E = -231.470289579029 + Variance = 0.494888240026782 +/- 1.320488037420668E-003 + PT norm = 8.886899842673972E-002 +/- 6.625858186421214E-005 + PT2 = -6.152835727963786E-002 +/- 1.229280219001891E-004 + rPT2 = -6.104623251737343E-002 +/- 1.219647807873977E-004 + E+PT2 = -231.531817936308 +/- 1.229280219001891E-004 + E+rPT2 = -231.531335811546 +/- 1.219647807873977E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.316160805801 + Vee = 278.657377196544 + Vecp = 0.000000000000000E+000 + T = 231.308675565234 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0680 -231.58116364 + -0.0748 -231.58301499 + -0.0824 -231.58108319 + -0.0902 -231.58072441 + -0.0992 -231.58106324 + -0.1109 -231.58045835 + -0.1275 -231.57871400 + =========== =================== + +* Number of unique alpha determinants 644868 +* Number of unique beta determinants 644853 + +.. >>>>> [ RES MEM : 7.935345 GB ] [ VIRT MEM : 20.812359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64977.985994 s ] [ CPU TIME: 8267263.464282 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 18.07251315191388 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4702895790 0.003380 0.162E-02 + 1 -231.4823163010 0.003247 0.204E-03 + 2 -231.4826419224 0.003399 0.185E-04 + 3 -231.4826933816 0.003462 0.218E-05 + 4 -231.4827061279 0.003478 0.606E-06 + 5 -231.4827104051 0.003479 0.202E-06 + 6 -231.4827116981 0.003482 0.538E-07 + 7 -231.4827120337 0.003484 0.131E-07 + 8 -231.4827121103 0.003485 0.340E-08 + 9 -231.4827121298 0.003486 0.958E-09 + 10 -231.4827121356 0.003487 0.292E-09 + 11 -231.4827121374 0.003488 0.873E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.268002 GB ] [ VIRT MEM : 34.820179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69889.446576 s ] [ CPU TIME: 8828408.914920 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.783569 GB ] [ VIRT MEM : 20.640472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69890.552044 s ] [ CPU TIME: 8828418.539794 s ] <<<<< .. + +* Energy of state 1 -231.4827121374353 +* S^2 of state 1 0.3487868930601245E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.775517 GB ] [ VIRT MEM : 20.640472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69960.013167 s ] [ CPU TIME: 8829025.419968 s ] <<<<< .. + +* Number of generators 10485718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.620956 GB ] [ VIRT MEM : 19.706905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69963.427753 s ] [ CPU TIME: 8829245.413173 s ] <<<<< .. + +* Number of selectors 10485718 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4827121374353 + +.. >>>>> [ RES MEM : 9.271179 GB ] [ VIRT MEM : 21.445206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69968.182067 s ] [ CPU TIME: 8829733.554793 s ] <<<<< .. + +* Number of generators 10485718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 9.271179 GB ] [ VIRT MEM : 21.445206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69968.443861 s ] [ CPU TIME: 8829733.816348 s ] <<<<< .. + +* Number of selectors 10485718 +* pt2_n_tasks_max 870 +* Number of tasks 11266150 +* Number of fragmented tasks 13936 +* Number of threads for PT2 128 +* Memory (Gb) 73.96371442772448 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.538417 0.256E-02 0.465537 0.321E-01 0.006935 0.198E-03 10356.0529 + 4 -231.537739 0.187E-02 0.457468 0.233E-01 0.006879 0.146E-03 12500.4756 + 5 -231.536784 0.175E-02 0.447305 0.207E-01 0.006785 0.149E-03 14350.5823 + 6 -231.537656 0.169E-02 0.455546 0.188E-01 0.006877 0.156E-03 16089.1083 + 7 -231.538631 0.174E-02 0.465471 0.189E-01 0.006970 0.162E-03 17485.6749 + 8 -231.538434 0.151E-02 0.463037 0.164E-01 0.006954 0.140E-03 19170.4904 + 9 -231.538612 0.134E-02 0.465628 0.147E-01 0.006965 0.124E-03 20814.8548 + 10 -231.538046 0.133E-02 0.459221 0.146E-01 0.006916 0.121E-03 21190.0190 + 11 -231.538033 0.120E-02 0.459715 0.132E-01 0.006908 0.110E-03 21578.9747 + 12 -231.537932 0.111E-02 0.457998 0.122E-01 0.006905 0.103E-03 22672.1202 + 13 -231.537844 0.102E-02 0.456662 0.113E-01 0.006903 0.943E-04 23034.0173 + 14 -231.538239 0.103E-02 0.460113 0.110E-01 0.006946 0.976E-04 24295.1831 + 15 -231.538304 0.944E-03 0.459893 0.102E-01 0.006961 0.903E-04 25029.6095 + 16 -231.538349 0.883E-03 0.460372 0.951E-02 0.006965 0.845E-04 25148.0770 + 17 -231.538581 0.861E-03 0.462213 0.912E-02 0.006992 0.840E-04 25467.1067 + 18 -231.538449 0.822E-03 0.460792 0.871E-02 0.006980 0.801E-04 26217.0998 + 19 -231.538316 0.789E-03 0.459752 0.830E-02 0.006964 0.774E-04 27650.6056 + 20 -231.538399 0.752E-03 0.460085 0.787E-02 0.006978 0.748E-04 29083.0059 + 21 -231.538192 0.743E-03 0.457724 0.785E-02 0.006959 0.733E-04 29264.9101 + 22 -231.538270 0.713E-03 0.458519 0.752E-02 0.006967 0.703E-04 29742.0842 + 23 -231.538352 0.686E-03 0.459478 0.725E-02 0.006974 0.675E-04 30095.6243 + 24 -231.538205 0.673E-03 0.457749 0.715E-02 0.006963 0.655E-04 30682.9367 + 25 -231.538100 0.657E-03 0.456727 0.696E-02 0.006951 0.644E-04 31035.4130 + 26 -231.538188 0.638E-03 0.457918 0.679E-02 0.006958 0.624E-04 31254.9948 + 27 -231.537972 0.651E-03 0.455802 0.687E-02 0.006936 0.642E-04 32529.1383 + 28 -231.537991 0.630E-03 0.456243 0.665E-02 0.006933 0.623E-04 33638.7754 + 29 -231.538136 0.625E-03 0.457905 0.663E-02 0.006946 0.614E-04 34764.9712 + 30 -231.538132 0.604E-03 0.457728 0.641E-02 0.006946 0.593E-04 35746.1838 + 31 -231.538107 0.587E-03 0.457000 0.628E-02 0.006949 0.575E-04 36038.8123 + 32 -231.538052 0.571E-03 0.456297 0.612E-02 0.006946 0.558E-04 37062.1432 + 33 -231.538004 0.555E-03 0.456029 0.593E-02 0.006937 0.547E-04 37471.4873 + 34 -231.537992 0.542E-03 0.455778 0.580E-02 0.006938 0.533E-04 38596.6061 + 35 -231.537947 0.528E-03 0.455283 0.565E-02 0.006933 0.520E-04 38921.0792 + 36 -231.537958 0.513E-03 0.455568 0.550E-02 0.006933 0.505E-04 39245.2618 + 37 -231.538036 0.505E-03 0.456163 0.538E-02 0.006942 0.501E-04 39504.7198 + 38 -231.537984 0.494E-03 0.455531 0.527E-02 0.006938 0.489E-04 39716.2201 + 39 -231.537838 0.494E-03 0.453882 0.530E-02 0.006925 0.485E-04 40144.4154 + 40 -231.537699 0.501E-03 0.452338 0.539E-02 0.006912 0.489E-04 40535.5297 + 41 -231.537658 0.490E-03 0.451780 0.529E-02 0.006909 0.478E-04 41262.8083 + 42 -231.537659 0.478E-03 0.451604 0.516E-02 0.006912 0.467E-04 41990.9452 + 43 -231.537587 0.470E-03 0.450985 0.507E-02 0.006904 0.456E-04 42949.6187 + 44 -231.537515 0.465E-03 0.450247 0.501E-02 0.006897 0.452E-04 43145.0220 + 45 -231.537369 0.477E-03 0.448703 0.512E-02 0.006883 0.465E-04 43604.2408 + 46 -231.537429 0.471E-03 0.449338 0.505E-02 0.006889 0.459E-04 43757.0019 + 47 -231.537504 0.467E-03 0.449925 0.498E-02 0.006898 0.459E-04 44513.0943 + 48 -231.537432 0.464E-03 0.449269 0.493E-02 0.006890 0.460E-04 44778.5682 + 49 -231.537444 0.454E-03 0.449400 0.483E-02 0.006890 0.448E-04 45124.2712 + 50 -231.537507 0.450E-03 0.450188 0.480E-02 0.006895 0.442E-04 45543.7947 + 51 -231.537603 0.450E-03 0.451246 0.482E-02 0.006904 0.439E-04 45933.4213 + 52 -231.537743 0.463E-03 0.452781 0.497E-02 0.006917 0.450E-04 46242.1332 + 53 -231.537682 0.458E-03 0.452193 0.491E-02 0.006910 0.446E-04 46443.1155 + 54 -231.537645 0.451E-03 0.451717 0.484E-02 0.006908 0.439E-04 46756.8490 + 55 -231.537591 0.446E-03 0.451104 0.479E-02 0.006903 0.433E-04 47034.3887 + 56 -231.537503 0.447E-03 0.450316 0.477E-02 0.006893 0.437E-04 47213.6215 + 57 -231.537467 0.437E-03 0.449947 0.468E-02 0.006890 0.426E-04 47318.8358 + 58 -231.537465 0.430E-03 0.449878 0.460E-02 0.006891 0.419E-04 47710.8943 + 59 -231.537427 0.424E-03 0.449488 0.454E-02 0.006887 0.414E-04 47827.5047 + 60 -231.537390 0.419E-03 0.449065 0.448E-02 0.006883 0.409E-04 48058.4107 + 61 -231.537333 0.416E-03 0.448427 0.445E-02 0.006878 0.405E-04 48302.5891 + 62 -231.537344 0.409E-03 0.448534 0.439E-02 0.006879 0.398E-04 48540.3246 + 63 -231.537361 0.403E-03 0.448720 0.432E-02 0.006880 0.392E-04 48880.0936 + 64 -231.537330 0.398E-03 0.448404 0.426E-02 0.006877 0.387E-04 49003.2628 + 65 -231.537427 0.404E-03 0.449353 0.430E-02 0.006888 0.396E-04 49193.8671 + 66 -231.537366 0.402E-03 0.448700 0.429E-02 0.006882 0.394E-04 49294.4461 + 67 -231.537434 0.402E-03 0.449641 0.433E-02 0.006886 0.391E-04 49474.3219 + 68 -231.537371 0.401E-03 0.448979 0.431E-02 0.006880 0.390E-04 49748.6175 + 69 -231.537314 0.398E-03 0.448526 0.427E-02 0.006873 0.388E-04 50052.1462 + 70 -231.537288 0.393E-03 0.448297 0.421E-02 0.006869 0.384E-04 50101.8431 + 71 -231.537300 0.387E-03 0.448464 0.416E-02 0.006870 0.378E-04 50398.4600 + 72 -231.537357 0.386E-03 0.449055 0.414E-02 0.006876 0.377E-04 50415.0144 + 73 -231.537320 0.383E-03 0.448580 0.411E-02 0.006873 0.373E-04 50529.5681 + 74 -231.537254 0.383E-03 0.447897 0.411E-02 0.006867 0.373E-04 50812.2896 + 75 -231.537314 0.383E-03 0.448588 0.412E-02 0.006872 0.372E-04 50939.7277 + 76 -231.537303 0.377E-03 0.448458 0.406E-02 0.006871 0.365E-04 51103.2856 + 77 -231.537372 0.378E-03 0.449324 0.410E-02 0.006876 0.364E-04 51373.3223 + 78 -231.537415 0.376E-03 0.449739 0.407E-02 0.006881 0.362E-04 51592.3142 + 79 -231.537382 0.371E-03 0.449334 0.402E-02 0.006878 0.358E-04 51631.9356 + 80 -231.537429 0.369E-03 0.449898 0.401E-02 0.006882 0.356E-04 51914.4106 + 81 -231.537388 0.367E-03 0.449422 0.398E-02 0.006878 0.353E-04 52015.9381 + 82 -231.537351 0.365E-03 0.449116 0.395E-02 0.006874 0.351E-04 52216.1133 + 83 -231.537357 0.360E-03 0.449174 0.390E-02 0.006874 0.347E-04 52266.3437 + 84 -231.537407 0.359E-03 0.449670 0.388E-02 0.006879 0.346E-04 52494.2995 + 85 -231.537397 0.355E-03 0.449553 0.384E-02 0.006878 0.342E-04 52654.0003 + 86 -231.537366 0.352E-03 0.449217 0.381E-02 0.006875 0.340E-04 52896.3240 + 87 -231.537370 0.348E-03 0.449260 0.377E-02 0.006876 0.336E-04 53124.5543 + 88 -231.537311 0.345E-03 0.448616 0.373E-02 0.006871 0.334E-04 53134.5197 + 89 -231.537323 0.342E-03 0.448768 0.369E-02 0.006872 0.330E-04 53321.6497 + 90 -231.537329 0.338E-03 0.448759 0.365E-02 0.006873 0.327E-04 53365.6978 + 91 -231.537321 0.334E-03 0.448605 0.361E-02 0.006873 0.323E-04 53651.5840 + 92 -231.537350 0.332E-03 0.449073 0.360E-02 0.006874 0.320E-04 53799.4354 + 93 -231.537347 0.328E-03 0.448974 0.357E-02 0.006874 0.317E-04 53994.1528 + 94 -231.537335 0.325E-03 0.448828 0.353E-02 0.006873 0.313E-04 54050.5004 + 95 -231.537363 0.320E-03 0.449015 0.348E-02 0.006877 0.310E-04 54145.2609 + 96 -231.537370 0.317E-03 0.449048 0.344E-02 0.006878 0.307E-04 54340.7675 + 97 -231.537330 0.316E-03 0.448750 0.342E-02 0.006873 0.308E-04 54574.7559 + 98 -231.537294 0.315E-03 0.448380 0.340E-02 0.006870 0.307E-04 54675.1686 + 100 -231.537330 0.314E-03 0.448814 0.340E-02 0.006873 0.305E-04 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85062.6637 + 939 -231.537290 0.114E-03 0.447989 0.121E-02 0.006876 0.112E-04 85071.4667 + 940 -231.537293 0.114E-03 0.448029 0.121E-02 0.006876 0.111E-04 85072.8984 + 941 -231.537289 0.114E-03 0.447990 0.121E-02 0.006876 0.111E-04 85076.4848 + 943 -231.537287 0.114E-03 0.447967 0.120E-02 0.006876 0.111E-04 85078.9499 + 944 -231.537285 0.114E-03 0.447942 0.120E-02 0.006876 0.111E-04 85080.8051 + 946 -231.537283 0.114E-03 0.447914 0.120E-02 0.006875 0.111E-04 85087.5352 + 948 -231.537278 0.113E-03 0.447847 0.120E-02 0.006875 0.111E-04 85095.0984 + 949 -231.537279 0.113E-03 0.447861 0.120E-02 0.006875 0.111E-04 85103.7919 + 952 -231.537278 0.113E-03 0.447842 0.120E-02 0.006875 0.111E-04 85108.2633 + 958 -231.537279 0.112E-03 0.447862 0.118E-02 0.006875 0.109E-04 85119.8808 + 959 -231.537277 0.112E-03 0.447848 0.118E-02 0.006875 0.109E-04 85126.5090 + 961 -231.537278 0.112E-03 0.447860 0.118E-02 0.006875 0.109E-04 85133.1866 + 965 -231.537284 0.111E-03 0.447913 0.118E-02 0.006876 0.109E-04 85136.9713 + 967 -231.537287 0.111E-03 0.447950 0.117E-02 0.006876 0.109E-04 85143.6517 + 971 -231.537285 0.111E-03 0.447924 0.117E-02 0.006876 0.108E-04 85152.0355 + 974 -231.537282 0.110E-03 0.447902 0.117E-02 0.006875 0.108E-04 85156.9514 + 979 -231.537284 0.110E-03 0.447940 0.116E-02 0.006875 0.108E-04 85168.9205 + 980 -231.537285 0.110E-03 0.447944 0.116E-02 0.006875 0.108E-04 85172.1607 + 983 -231.537281 0.110E-03 0.447914 0.116E-02 0.006875 0.107E-04 85177.0186 + 985 -231.537280 0.110E-03 0.447905 0.116E-02 0.006875 0.107E-04 85193.3122 + 991 -231.537288 0.110E-03 0.447992 0.116E-02 0.006876 0.107E-04 85199.6284 + 994 -231.537298 0.110E-03 0.448093 0.116E-02 0.006877 0.107E-04 85204.7680 + 998 -231.537299 0.109E-03 0.448103 0.116E-02 0.006877 0.107E-04 85220.6032 + 1001 -231.537310 0.109E-03 0.448216 0.115E-02 0.006878 0.107E-04 85222.6816 + 1002 -231.537310 0.109E-03 0.448206 0.115E-02 0.006878 0.107E-04 85243.2973 + 1014 -231.537304 0.108E-03 0.448143 0.114E-02 0.006877 0.106E-04 85245.5921 + 1023 -231.537320 0.108E-03 0.448324 0.114E-02 0.006879 0.105E-04 85247.6027 + 1026 -231.537320 0.108E-03 0.448326 0.114E-02 0.006879 0.105E-04 85248.7220 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.878700331725817E-003 + ------- + +.. >>>>> [ RES MEM : 10.773151 GB ] [ VIRT MEM : 22.600811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155259.509333 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.536751 GB ] [ VIRT MEM : 22.364410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155259.786081 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485718 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9334288509508705 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.48271214 +# PT2 -0.05460878 0.00010725 +# rPT2 -0.05423571 0.00010652 +# +# E+PT2 -231.53732092 0.00010725 +# E+rPT2 -231.53694785 0.00010652 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.487868930601245E-003 + E = -231.482712137435 + Variance = 0.448334011909907 +/- 1.135143975396464E-003 + PT norm = 8.293793059707855E-002 +/- 6.313652250419208E-005 + PT2 = -5.460877974395514E-002 +/- 1.072541465344994E-004 + rPT2 = -5.423570855750921E-002 +/- 1.065214176237550E-004 + E+PT2 = -231.537320917179 +/- 1.072541465344994E-004 + E+rPT2 = -231.536947845993 +/- 1.065214176237550E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.333919243583 + Vee = 278.636502716019 + Vecp = 0.000000000000000E+000 + T = 231.334885925133 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0610 -231.58163937 + -0.0680 -231.58141653 + -0.0748 -231.58236084 + -0.0824 -231.58134941 + -0.0902 -231.58103586 + -0.0992 -231.58120590 + -0.1109 -231.58071448 + =========== =================== + +* Number of unique alpha determinants 1091819 +* Number of unique beta determinants 1091721 + +.. >>>>> [ RES MEM : 13.911522 GB ] [ VIRT MEM : 28.348057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155536.581597 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 35.10602946579456 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4827121374 0.003488 0.155E-02 + 1 -231.4944464898 0.003218 0.185E-03 + 2 -231.4947642527 0.003365 0.186E-04 + 3 -231.4948141499 0.003423 0.213E-05 + 4 -231.4948263931 0.003434 0.594E-06 + 5 -231.4948306270 0.003432 0.211E-06 + 6 -231.4948320505 0.003432 0.661E-07 + 7 -231.4948324764 0.003434 0.177E-07 + 8 -231.4948325810 0.003434 0.451E-08 + 9 -231.4948326070 0.003435 0.127E-08 + 10 -231.4948326147 0.003435 0.401E-09 + 11 -231.4948326172 0.003436 0.129E-09 + 12 -231.4948326180 0.003436 0.386E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.684311 GB ] [ VIRT MEM : 56.535572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158102.822234 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.778004 GB ] [ VIRT MEM : 28.176178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158104.965700 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.4948326180250 +* S^2 of state 1 0.3436252007699006E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 13.770256 GB ] [ VIRT MEM : 28.176178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158237.028747 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971471 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.570549 GB ] [ VIRT MEM : 24.392315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158244.260444 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971471 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4948326180250 + +.. >>>>> [ RES MEM : 15.871254 GB ] [ VIRT MEM : 27.880444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158255.863784 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971471 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.871254 GB ] [ VIRT MEM : 27.880444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158256.307514 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971471 +* pt2_n_tasks_max 870 +* Number of tasks 21784925 +* Number of fragmented tasks 14815 +* Number of threads for PT2 128 +* Memory (Gb) 75.10707356099039 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.547964 0.303E-02 0.455507 0.285E-01 0.006451 0.334E-03 1718.7016 + 4 -231.546651 0.249E-02 0.441212 0.247E-01 0.006322 0.265E-03 2068.6085 + 5 -231.546514 0.189E-02 0.440137 0.187E-01 0.006300 0.202E-03 2379.5149 + 6 -231.546236 0.155E-02 0.437213 0.154E-01 0.006271 0.165E-03 2695.0429 + 7 -231.546641 0.136E-02 0.441285 0.136E-01 0.006312 0.144E-03 2952.4049 + 8 -231.545917 0.139E-02 0.434247 0.138E-01 0.006232 0.149E-03 3231.3499 + 9 -231.545769 0.123E-02 0.432490 0.122E-01 0.006219 0.132E-03 3477.5481 + 10 -231.545470 0.114E-02 0.429697 0.113E-01 0.006186 0.122E-03 3556.3277 + 11 -231.544987 0.114E-02 0.424565 0.114E-01 0.006141 0.119E-03 3609.2641 + 12 -231.545109 0.104E-02 0.425066 0.104E-01 0.006162 0.110E-03 3793.3958 + 13 -231.544766 0.102E-02 0.421337 0.103E-01 0.006130 0.106E-03 3854.8578 + 14 -231.544455 0.996E-03 0.418374 0.999E-02 0.006094 0.105E-03 4055.5450 + 15 -231.544709 0.961E-03 0.421159 0.971E-02 0.006118 0.100E-03 4257.8125 + 17 -231.544006 0.986E-03 0.414736 0.973E-02 0.006039 0.105E-03 4319.8883 + 18 -231.543578 0.103E-02 0.410372 0.102E-01 0.005997 0.107E-03 4452.6134 + 19 -231.543378 0.989E-03 0.408362 0.983E-02 0.005977 0.103E-03 4699.4637 + 20 -231.543207 0.953E-03 0.406419 0.953E-02 0.005962 0.990E-04 4940.2178 + 21 -231.543585 0.984E-03 0.410210 0.984E-02 0.006001 0.102E-03 4966.2910 + 22 -231.543828 0.971E-03 0.412916 0.978E-02 0.006024 0.100E-03 5043.2816 + 23 -231.544089 0.964E-03 0.415863 0.981E-02 0.006047 0.982E-04 5124.9591 + 24 -231.544420 0.981E-03 0.419431 0.101E-01 0.006078 0.992E-04 5251.7736 + 25 -231.544347 0.943E-03 0.418661 0.967E-02 0.006071 0.953E-04 5329.8229 + 26 -231.544164 0.924E-03 0.416654 0.951E-02 0.006054 0.931E-04 5348.6989 + 27 -231.544010 0.903E-03 0.415078 0.928E-02 0.006038 0.910E-04 5559.7665 + 28 -231.543941 0.872E-03 0.414223 0.898E-02 0.006032 0.878E-04 5754.7243 + 29 -231.543738 0.866E-03 0.412282 0.888E-02 0.006011 0.873E-04 5925.0859 + 30 -231.543557 0.856E-03 0.410298 0.881E-02 0.005995 0.859E-04 6101.6119 + 31 -231.543691 0.838E-03 0.411976 0.867E-02 0.006005 0.837E-04 6145.7339 + 32 -231.543713 0.811E-03 0.412218 0.839E-02 0.006007 0.810E-04 6309.4323 + 33 -231.543624 0.791E-03 0.411139 0.820E-02 0.006000 0.788E-04 6364.6754 + 34 -231.543645 0.767E-03 0.411409 0.797E-02 0.006002 0.764E-04 6553.8328 + 35 -231.543557 0.750E-03 0.410754 0.776E-02 0.005990 0.750E-04 6624.5402 + 36 -231.543496 0.732E-03 0.410082 0.757E-02 0.005984 0.731E-04 6679.5587 + 37 -231.543359 0.725E-03 0.408734 0.749E-02 0.005970 0.725E-04 6706.8126 + 38 -231.543275 0.711E-03 0.408168 0.732E-02 0.005960 0.715E-04 6750.0967 + 39 -231.543280 0.693E-03 0.408345 0.713E-02 0.005959 0.697E-04 6799.4081 + 40 -231.543305 0.676E-03 0.408682 0.696E-02 0.005961 0.679E-04 6875.3135 + 41 -231.543337 0.660E-03 0.408926 0.679E-02 0.005965 0.664E-04 7015.1364 + 42 -231.543300 0.645E-03 0.408711 0.661E-02 0.005960 0.651E-04 7110.1647 + 43 -231.543254 0.631E-03 0.408142 0.648E-02 0.005957 0.637E-04 7265.5523 + 44 -231.543284 0.618E-03 0.408322 0.634E-02 0.005962 0.625E-04 7311.2700 + 45 -231.543341 0.607E-03 0.409004 0.625E-02 0.005966 0.612E-04 7380.0846 + 46 -231.543382 0.595E-03 0.409480 0.613E-02 0.005970 0.599E-04 7401.6943 + 47 -231.543277 0.592E-03 0.408490 0.608E-02 0.005958 0.599E-04 7540.5201 + 48 -231.543294 0.578E-03 0.408768 0.595E-02 0.005959 0.583E-04 7581.9469 + 49 -231.543178 0.578E-03 0.407467 0.597E-02 0.005948 0.581E-04 7634.3376 + 50 -231.543015 0.589E-03 0.405675 0.612E-02 0.005934 0.587E-04 7700.4666 + 51 -231.542967 0.580E-03 0.405183 0.602E-02 0.005929 0.578E-04 7759.1982 + 52 -231.542826 0.586E-03 0.403761 0.608E-02 0.005915 0.586E-04 7795.3446 + 53 -231.542908 0.581E-03 0.404601 0.602E-02 0.005923 0.581E-04 7830.9053 + 54 -231.542964 0.573E-03 0.405039 0.592E-02 0.005930 0.575E-04 7891.8453 + 55 -231.542965 0.562E-03 0.405081 0.581E-02 0.005930 0.565E-04 7936.9774 + 56 -231.543068 0.562E-03 0.406197 0.582E-02 0.005939 0.562E-04 7962.8400 + 57 -231.543164 0.560E-03 0.407195 0.580E-02 0.005948 0.560E-04 7964.3391 + 58 -231.543275 0.563E-03 0.408538 0.587E-02 0.005958 0.559E-04 8023.4393 + 59 -231.543219 0.556E-03 0.407981 0.580E-02 0.005952 0.553E-04 8032.3232 + 60 -231.543151 0.551E-03 0.407296 0.574E-02 0.005945 0.548E-04 8085.8221 + 61 -231.543096 0.545E-03 0.406741 0.567E-02 0.005939 0.542E-04 8112.3150 + 62 -231.543004 0.544E-03 0.405718 0.568E-02 0.005931 0.539E-04 8156.8724 + 63 -231.542994 0.535E-03 0.405433 0.559E-02 0.005933 0.531E-04 8226.4547 + 65 -231.542975 0.521E-03 0.405157 0.544E-02 0.005931 0.519E-04 8265.9913 + 66 -231.542991 0.513E-03 0.405438 0.536E-02 0.005932 0.511E-04 8296.6858 + 67 -231.542979 0.506E-03 0.405380 0.528E-02 0.005930 0.503E-04 8313.2958 + 68 -231.543018 0.500E-03 0.405792 0.522E-02 0.005934 0.497E-04 8361.3901 + 69 -231.542931 0.502E-03 0.404894 0.524E-02 0.005925 0.500E-04 8438.9776 + 71 -231.542891 0.492E-03 0.404580 0.512E-02 0.005920 0.490E-04 8494.0024 + 72 -231.542859 0.486E-03 0.404263 0.506E-02 0.005917 0.484E-04 8496.3239 + 74 -231.542903 0.474E-03 0.404861 0.494E-02 0.005920 0.471E-04 8545.5919 + 75 -231.542922 0.468E-03 0.405131 0.488E-02 0.005921 0.468E-04 8581.2894 + 76 -231.542967 0.464E-03 0.405531 0.483E-02 0.005926 0.465E-04 8591.0822 + 77 -231.542911 0.462E-03 0.404882 0.481E-02 0.005921 0.461E-04 8636.0503 + 78 -231.542904 0.456E-03 0.404814 0.475E-02 0.005921 0.455E-04 8685.8626 + 80 -231.542778 0.454E-03 0.403504 0.473E-02 0.005908 0.453E-04 8726.5385 + 81 -231.542829 0.451E-03 0.404113 0.471E-02 0.005912 0.450E-04 8751.5765 + 82 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18916.2292 + 1144 -231.542779 0.110E-03 0.403831 0.118E-02 0.005905 0.105E-04 18945.2576 + 1149 -231.542774 0.110E-03 0.403780 0.118E-02 0.005905 0.105E-04 18960.3621 + 1150 -231.542776 0.110E-03 0.403804 0.118E-02 0.005905 0.105E-04 18968.4157 + 1153 -231.542775 0.109E-03 0.403782 0.118E-02 0.005905 0.105E-04 18976.5743 + 1155 -231.542776 0.109E-03 0.403798 0.117E-02 0.005905 0.105E-04 18984.7595 + 1157 -231.542775 0.109E-03 0.403798 0.117E-02 0.005905 0.105E-04 18988.8838 + 1159 -231.542774 0.109E-03 0.403791 0.117E-02 0.005905 0.105E-04 19011.0376 + 1169 -231.542770 0.108E-03 0.403752 0.116E-02 0.005904 0.104E-04 19035.4461 + 1174 -231.542769 0.108E-03 0.403733 0.116E-02 0.005904 0.104E-04 19047.2669 + 1176 -231.542767 0.108E-03 0.403710 0.116E-02 0.005904 0.104E-04 19058.7564 + 1178 -231.542763 0.108E-03 0.403677 0.116E-02 0.005904 0.104E-04 19071.0092 + 1179 -231.542765 0.108E-03 0.403696 0.116E-02 0.005904 0.104E-04 19074.4921 + 1181 -231.542770 0.108E-03 0.403751 0.116E-02 0.005904 0.104E-04 19077.4856 + 1185 -231.542772 0.108E-03 0.403769 0.116E-02 0.005904 0.104E-04 19085.1665 + 1187 -231.542768 0.108E-03 0.403727 0.116E-02 0.005904 0.103E-04 19090.3024 + 1188 -231.542765 0.108E-03 0.403699 0.116E-02 0.005904 0.103E-04 19100.1697 + 1193 -231.542771 0.108E-03 0.403763 0.115E-02 0.005904 0.103E-04 19126.7749 + 1196 -231.542772 0.107E-03 0.403791 0.115E-02 0.005904 0.103E-04 19134.1003 + 1199 -231.542779 0.107E-03 0.403885 0.115E-02 0.005905 0.103E-04 19150.5670 + 1200 -231.542782 0.107E-03 0.403915 0.115E-02 0.005905 0.103E-04 19156.2780 + 1202 -231.542777 0.107E-03 0.403863 0.115E-02 0.005905 0.103E-04 19160.0289 + 1203 -231.542775 0.107E-03 0.403838 0.115E-02 0.005904 0.103E-04 19166.5993 + 1206 -231.542772 0.107E-03 0.403817 0.115E-02 0.005904 0.102E-04 19173.7697 + 1207 -231.542779 0.107E-03 0.403893 0.115E-02 0.005905 0.103E-04 19180.0801 + 1209 -231.542782 0.107E-03 0.403920 0.115E-02 0.005905 0.103E-04 19189.4359 + 1217 -231.542766 0.107E-03 0.403745 0.114E-02 0.005904 0.102E-04 19216.2281 + 1221 -231.542769 0.106E-03 0.403777 0.114E-02 0.005904 0.102E-04 19223.2280 + 1228 -231.542767 0.106E-03 0.403756 0.114E-02 0.005904 0.102E-04 19237.4070 + 1229 -231.542767 0.106E-03 0.403761 0.114E-02 0.005904 0.102E-04 19247.2871 + 1230 -231.542766 0.106E-03 0.403743 0.114E-02 0.005904 0.101E-04 19248.7324 + 1231 -231.542766 0.106E-03 0.403742 0.113E-02 0.005904 0.101E-04 19254.9746 + 1235 -231.542766 0.105E-03 0.403749 0.113E-02 0.005904 0.101E-04 19262.6548 + 1237 -231.542760 0.105E-03 0.403677 0.113E-02 0.005903 0.101E-04 19267.7331 + 1239 -231.542753 0.105E-03 0.403607 0.113E-02 0.005902 0.101E-04 19279.1935 + 1246 -231.542774 0.106E-03 0.403869 0.114E-02 0.005904 0.101E-04 19316.6597 + 1254 -231.542767 0.105E-03 0.403810 0.113E-02 0.005903 0.101E-04 19326.4029 + 1257 -231.542767 0.105E-03 0.403810 0.113E-02 0.005903 0.101E-04 19332.3860 + 1258 -231.542765 0.105E-03 0.403783 0.113E-02 0.005903 0.101E-04 19336.3489 + 1261 -231.542761 0.105E-03 0.403747 0.113E-02 0.005903 0.101E-04 19342.0006 + 1262 -231.542763 0.105E-03 0.403769 0.113E-02 0.005903 0.101E-04 19350.8998 + 1263 -231.542765 0.105E-03 0.403787 0.113E-02 0.005903 0.101E-04 19369.5758 + 1267 -231.542762 0.105E-03 0.403751 0.113E-02 0.005903 0.100E-04 19383.8598 + 1275 -231.542768 0.104E-03 0.403798 0.112E-02 0.005904 0.100E-04 19404.3173 + 1277 -231.542762 0.104E-03 0.403730 0.112E-02 0.005903 0.100E-04 19405.4626 + 1279 -231.542765 0.104E-03 0.403757 0.112E-02 0.005903 0.100E-04 19415.1605 + 1280 -231.542766 0.104E-03 0.403764 0.112E-02 0.005903 0.999E-05 19419.8148 + 1281 -231.542764 0.104E-03 0.403748 0.112E-02 0.005903 0.998E-05 19425.5526 + 1283 -231.542764 0.104E-03 0.403750 0.112E-02 0.005903 0.997E-05 19430.6265 + 1286 -231.542764 0.104E-03 0.403746 0.111E-02 0.005903 0.993E-05 19439.6126 + 1294 -231.542770 0.103E-03 0.403816 0.111E-02 0.005904 0.990E-05 19460.6150 + 1297 -231.542779 0.103E-03 0.403902 0.111E-02 0.005905 0.990E-05 19470.9287 + 1302 -231.542777 0.103E-03 0.403871 0.111E-02 0.005905 0.987E-05 19493.8444 + 1304 -231.542785 0.103E-03 0.403960 0.111E-02 0.005905 0.987E-05 19507.7699 + 1310 -231.542775 0.103E-03 0.403845 0.110E-02 0.005904 0.984E-05 19514.0213 + 1312 -231.542774 0.103E-03 0.403835 0.110E-02 0.005904 0.983E-05 19519.3653 + 1315 -231.542768 0.102E-03 0.403767 0.110E-02 0.005904 0.982E-05 19527.5740 + 1321 -231.542765 0.102E-03 0.403728 0.110E-02 0.005904 0.978E-05 19550.5297 + 1326 -231.542770 0.102E-03 0.403775 0.110E-02 0.005904 0.977E-05 19560.0027 + 1334 -231.542764 0.102E-03 0.403698 0.109E-02 0.005904 0.974E-05 19593.0103 + 1339 -231.542765 0.101E-03 0.403727 0.109E-02 0.005904 0.970E-05 19596.5149 + 1341 -231.542769 0.101E-03 0.403778 0.109E-02 0.005904 0.970E-05 19603.3594 + 1342 -231.542776 0.101E-03 0.403843 0.109E-02 0.005905 0.972E-05 19614.4694 + 1347 -231.542779 0.101E-03 0.403869 0.109E-02 0.005905 0.969E-05 19616.3692 + 1354 -231.542776 0.101E-03 0.403831 0.109E-02 0.005905 0.968E-05 19639.0876 + 1359 -231.542767 0.101E-03 0.403724 0.108E-02 0.005904 0.966E-05 19653.3608 + 1369 -231.542756 0.100E-03 0.403611 0.108E-02 0.005903 0.960E-05 19676.1930 + 1370 -231.542755 0.100E-03 0.403608 0.108E-02 0.005903 0.959E-05 19682.1793 + 1371 -231.542758 0.100E-03 0.403638 0.108E-02 0.005903 0.959E-05 19685.6772 + 1372 -231.542753 0.100E-03 0.403581 0.108E-02 0.005903 0.960E-05 19688.6646 + 1373 -231.542750 0.100E-03 0.403547 0.108E-02 0.005902 0.959E-05 19694.3432 + 1375 -231.542748 0.100E-03 0.403529 0.107E-02 0.005902 0.958E-05 19703.6316 + 1376 -231.542748 0.999E-04 0.403524 0.107E-02 0.005902 0.958E-05 19705.6820 + 1382 -231.542747 0.996E-04 0.403516 0.107E-02 0.005902 0.955E-05 19727.0201 + 1386 -231.542739 0.994E-04 0.403432 0.107E-02 0.005901 0.953E-05 19743.7221 + 1395 -231.542752 0.991E-04 0.403582 0.107E-02 0.005902 0.950E-05 19763.3141 + 1397 -231.542750 0.990E-04 0.403561 0.106E-02 0.005902 0.949E-05 19770.8015 + 1398 -231.542753 0.990E-04 0.403588 0.106E-02 0.005903 0.949E-05 19773.8486 + 1399 -231.542751 0.989E-04 0.403570 0.106E-02 0.005902 0.948E-05 19780.9367 + 1400 -231.542751 0.988E-04 0.403566 0.106E-02 0.005902 0.947E-05 19782.2641 + 1403 -231.542752 0.986E-04 0.403560 0.106E-02 0.005903 0.946E-05 19791.3791 + 1404 -231.542754 0.986E-04 0.403574 0.106E-02 0.005903 0.945E-05 19794.5460 + 1412 -231.542766 0.984E-04 0.403718 0.106E-02 0.005904 0.943E-05 19815.0889 + 1417 -231.542763 0.982E-04 0.403689 0.106E-02 0.005904 0.941E-05 19832.3264 + 1422 -231.542757 0.979E-04 0.403626 0.105E-02 0.005903 0.938E-05 19851.6120 + 1426 -231.542757 0.977E-04 0.403617 0.105E-02 0.005903 0.936E-05 19869.2810 + 1430 -231.542750 0.975E-04 0.403541 0.105E-02 0.005902 0.934E-05 19871.0218 + 1432 -231.542746 0.974E-04 0.403492 0.105E-02 0.005902 0.933E-05 19880.5385 + 1433 -231.542746 0.973E-04 0.403487 0.105E-02 0.005902 0.933E-05 19883.4790 + 1442 -231.542745 0.969E-04 0.403482 0.104E-02 0.005902 0.928E-05 19902.6098 + 1448 -231.542742 0.966E-04 0.403456 0.104E-02 0.005902 0.926E-05 19921.7355 + 1457 -231.542742 0.964E-04 0.403473 0.104E-02 0.005902 0.924E-05 19937.4802 + 1460 -231.542741 0.963E-04 0.403468 0.104E-02 0.005901 0.922E-05 19949.2317 + 1461 -231.542740 0.962E-04 0.403459 0.104E-02 0.005901 0.922E-05 19962.2863 + 1462 -231.542739 0.962E-04 0.403446 0.104E-02 0.005901 0.921E-05 19963.9291 + 1468 -231.542735 0.959E-04 0.403398 0.103E-02 0.005901 0.919E-05 19972.1401 + 1476 -231.542729 0.955E-04 0.403332 0.103E-02 0.005900 0.915E-05 19989.7994 + 1477 -231.542728 0.954E-04 0.403320 0.103E-02 0.005900 0.914E-05 20035.3674 + 1501 -231.542728 0.948E-04 0.403328 0.102E-02 0.005900 0.907E-05 20040.9324 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.899851023892702E-003 + ------- + +.. >>>>> [ RES MEM : 23.362141 GB ] [ VIRT MEM : 36.572094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178373.996627 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971471 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.362141 GB ] [ VIRT MEM : 36.572094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178374.481386 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971471 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9419513778292239 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.49483262 +# PT2 -0.04789233 0.00009432 +# rPT2 -0.04761143 0.00009376 +# +# E+PT2 -231.54272495 0.00009432 +# E+rPT2 -231.54244405 0.00009376 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.436252007699006E-003 + E = -231.494832618025 + Variance = 0.403298605556438 +/- 1.016231827879941E-003 + PT norm = 7.681048772070584E-002 +/- 5.875696713213417E-005 + PT2 = -4.789232831723787E-002 +/- 9.431670667041103E-005 + rPT2 = -4.761142798509103E-002 +/- 9.376351589515322E-005 + E+PT2 = -231.542724946342 +/- 9.431670667041103E-005 + E+rPT2 = -231.542444046010 +/- 9.376351589515322E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.351648407022 + Vee = 278.616725817034 + Vecp = 0.000000000000000E+000 + T = 231.360271506969 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0542 -231.58194750 + -0.0610 -231.58180330 + -0.0680 -231.58161873 + -0.0748 -231.58214911 + -0.0824 -231.58152426 + -0.0902 -231.58126328 + -0.0992 -231.58134300 + =========== =================== + +* Number of unique alpha determinants 1877536 +* Number of unique beta determinants 1877708 + +.. >>>>> [ RES MEM : 25.140759 GB ] [ VIRT MEM : 42.244396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179535.109630 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.60610898211598 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4948326180 0.003436 0.145E-02 + 1 -231.5059895629 0.003044 0.182E-03 + 2 -231.5063107218 0.003183 0.195E-04 + 3 -231.5063604731 0.003234 0.214E-05 + 4 -231.5063724816 0.003242 0.529E-06 + 5 -231.5063762769 0.003236 0.186E-06 + 6 -231.5063776073 0.003234 0.672E-07 + 7 -231.5063780710 0.003234 0.208E-07 + 8 -231.5063781986 0.003234 0.556E-08 + 9 -231.5063782307 0.003234 0.153E-08 + 10 -231.5063782399 0.003234 0.471E-09 + 11 -231.5063782429 0.003234 0.157E-09 + 12 -231.5063782440 0.003234 0.495E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 72.659245 GB ] [ VIRT MEM : 98.619411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189545.112434 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.846687 GB ] [ VIRT MEM : 41.900642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189549.345641 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.5063782439546 +* S^2 of state 1 0.3234472189394820E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 24.838638 GB ] [ VIRT MEM : 41.900642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189852.832618 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942966 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.722137 GB ] [ VIRT MEM : 35.668537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189867.148242 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942966 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.5063782439546 + +.. >>>>> [ RES MEM : 29.065571 GB ] [ VIRT MEM : 42.402920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189888.506063 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942966 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 29.065571 GB ] [ VIRT MEM : 42.402920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189889.459326 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942966 +* pt2_n_tasks_max 870 +* Number of tasks 42719101 +* Number of fragmented tasks 15014 +* Number of threads for PT2 128 +* Memory (Gb) 77.39379144765437 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.544064 0.192E-02 0.317672 0.212E-01 0.004633 0.179E-03 3091.6844 + 4 -231.545644 0.216E-02 0.335261 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-231.548008 0.898E-04 0.360762 0.959E-03 0.005002 0.867E-05 40602.3520 + 2154 -231.548007 0.896E-04 0.360760 0.957E-03 0.005002 0.866E-05 40609.7616 + 2158 -231.548009 0.895E-04 0.360771 0.956E-03 0.005002 0.865E-05 40623.0351 + 2163 -231.548007 0.896E-04 0.360754 0.957E-03 0.005002 0.865E-05 40640.7503 + 2170 -231.548016 0.896E-04 0.360848 0.958E-03 0.005003 0.866E-05 40660.6744 + 2184 -231.548018 0.891E-04 0.360865 0.953E-03 0.005003 0.861E-05 40710.5439 + 2185 -231.548021 0.891E-04 0.360893 0.953E-03 0.005003 0.861E-05 40717.6732 + 2199 -231.548035 0.891E-04 0.361042 0.952E-03 0.005005 0.861E-05 40759.9226 + 2200 -231.548036 0.890E-04 0.361044 0.951E-03 0.005005 0.860E-05 40761.8554 + 2201 -231.548034 0.890E-04 0.361023 0.951E-03 0.005005 0.860E-05 40765.7304 + 2204 -231.548032 0.889E-04 0.361006 0.950E-03 0.005004 0.859E-05 40787.8043 + 2211 -231.548029 0.887E-04 0.360960 0.948E-03 0.005004 0.857E-05 40796.4953 + 2217 -231.548028 0.886E-04 0.360948 0.946E-03 0.005004 0.856E-05 40816.2758 + 2224 -231.548027 0.884E-04 0.360940 0.944E-03 0.005004 0.854E-05 40833.8291 + 2239 -231.548016 0.881E-04 0.360816 0.941E-03 0.005003 0.851E-05 40895.5917 + 2241 -231.548017 0.880E-04 0.360833 0.941E-03 0.005003 0.850E-05 40897.5781 + 2254 -231.548011 0.877E-04 0.360774 0.937E-03 0.005003 0.847E-05 40922.5933 + 2255 -231.548008 0.877E-04 0.360739 0.938E-03 0.005002 0.847E-05 40926.9893 + 2256 -231.548010 0.877E-04 0.360763 0.938E-03 0.005002 0.847E-05 40935.6949 + 2258 -231.547998 0.874E-04 0.360639 0.935E-03 0.005001 0.843E-05 40970.2228 + 2277 -231.547999 0.870E-04 0.360643 0.930E-03 0.005001 0.839E-05 40972.6768 + 2292 -231.547992 0.866E-04 0.360577 0.926E-03 0.005001 0.835E-05 40987.9239 + 2306 -231.547997 0.864E-04 0.360642 0.925E-03 0.005001 0.834E-05 41000.0452 + 2354 -231.548007 0.860E-04 0.360763 0.920E-03 0.005002 0.829E-05 41017.1922 + 2355 -231.548008 0.860E-04 0.360768 0.920E-03 0.005002 0.829E-05 41073.4702 + 2377 -231.548021 0.857E-04 0.360902 0.917E-03 0.005003 0.826E-05 41098.4246 + 2392 -231.548027 0.853E-04 0.360970 0.914E-03 0.005004 0.822E-05 41113.2977 + 2411 -231.548022 0.850E-04 0.360921 0.910E-03 0.005003 0.819E-05 41147.7423 + 2426 -231.548012 0.847E-04 0.360810 0.906E-03 0.005002 0.816E-05 41149.1056 + 2437 -231.548015 0.846E-04 0.360850 0.906E-03 0.005003 0.815E-05 41166.7575 + 2486 -231.547990 0.837E-04 0.360577 0.896E-03 0.005000 0.806E-05 41170.6066 + 2489 -231.547990 0.836E-04 0.360572 0.896E-03 0.005000 0.806E-05 41248.2551 + 2505 -231.547984 0.829E-04 0.360498 0.887E-03 0.005000 0.799E-05 41271.9901 + 2506 -231.547984 0.829E-04 0.360504 0.887E-03 0.005000 0.799E-05 41356.7506 + 2625 -231.547983 0.812E-04 0.360455 0.867E-03 0.005000 0.783E-05 41357.8351 + 2633 -231.547978 0.810E-04 0.360398 0.865E-03 0.005000 0.782E-05 41368.6592 + 2635 -231.547982 0.811E-04 0.360445 0.867E-03 0.005000 0.783E-05 41372.3251 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.999084894584397E-003 + ------- + +.. >>>>> [ RES MEM : 29.891472 GB ] [ VIRT MEM : 45.320740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231475.349238 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942966 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 29.891472 GB ] [ VIRT MEM : 45.320740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231476.421509 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942966 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9498661601710757 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.50637824 +# PT2 -0.04159337 0.00008074 +# rPT2 -0.04138648 0.00008034 +# +# E+PT2 -231.54797161 0.00008074 +# E+rPT2 -231.54776472 0.00008034 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 3.234472189394820E-003 + E = -231.506378243955 + Variance = 0.360317198864459 +/- 8.631217878406062E-004 + PT norm = 7.070420705010698E-002 +/- 5.509429534773980E-005 + PT2 = -4.159337093308992E-002 +/- 8.074416054647561E-005 + rPT2 = -4.138647642395882E-002 +/- 8.034252146104687E-005 + E+PT2 = -231.547971614888 +/- 8.074416054647561E-005 + E+rPT2 = -231.547764720379 +/- 8.034252146104687E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.364755612016 + Vee = 278.595518170649 + Vecp = 0.000000000000000E+000 + T = 231.383040732418 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0476 -231.58313913 + -0.0542 -231.58257216 + -0.0610 -231.58226245 + -0.0680 -231.58201200 + -0.0748 -231.58227521 + -0.0824 -231.58180670 + -0.0902 -231.58156131 + =========== =================== + +* Number of unique alpha determinants 3284892 +* Number of unique beta determinants 3285006 + +.. >>>>> [ RES MEM : 47.429684 GB ] [ VIRT MEM : 69.275723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236223.527205 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.7429233454168 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/output/benzene.nofci.out b/output/benzene.nofci.out new file mode 100644 index 0000000..eaf23e0 --- /dev/null +++ b/output/benzene.nofci.out @@ -0,0 +1,5489 @@ +Master : irene4421 +Slaves : irene4439,irene4423,irene4443,irene4442,irene4424,irene4440,irene4438,irene4449,irene4422 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform benzene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 09:53:54 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : benzene + + +Task server running : tcp://10.131.2.62:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000466 s ] [ CPU TIME: 0.023411 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037530 s ] [ CPU TIME: 0.272696 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016701 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042500 s ] [ CPU TIME: 0.903435 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016701 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044667 s ] [ CPU TIME: 1.179503 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016701 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045902 s ] [ CPU TIME: 1.336970 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052084 s ] [ CPU TIME: 2.115012 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052749 s ] [ CPU TIME: 2.200028 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053361 s ] [ CPU TIME: 2.278379 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017143 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057749 s ] [ CPU TIME: 2.786253 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061332 s ] [ CPU TIME: 3.214209 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096851 s ] [ CPU TIME: 7.673569 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098145 s ] [ CPU TIME: 7.839200 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107588 s ] [ CPU TIME: 9.029565 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183771 s ] [ CPU TIME: 14.304106 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020119 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186357 s ] [ CPU TIME: 14.636563 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020149 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196730 s ] [ CPU TIME: 15.954869 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020161 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216728 s ] [ CPU TIME: 18.495246 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020176 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220031 s ] [ CPU TIME: 18.915833 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 465.766980000000 s + wall time : 4.16839122772217 s ( x 111.737827510620 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.201092 GB ] [ VIRT MEM : 8.999176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.215938 s ] [ CPU TIME: 467.155212 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.533279 GB ] [ VIRT MEM : 14.029991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.474684 s ] [ CPU TIME: 487.848538 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.533279 GB ] [ VIRT MEM : 14.029991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.475627 s ] [ CPU TIME: 487.971857 s ] <<<<< .. + + 2.500000 % in 3.43873095512390 s 172.472221374512 MB + Molecular integrals provided: + Size of MO map 172.544872283936 MB + Number of MO integrals: 11323557 + cpu time : 423.517451000000 s + wall time : 4.02120304107666 s ( x 105.321080948602 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.522316 GB ] [ VIRT MEM : 9.436287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.412402 s ] [ CPU TIME: 913.077280 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.522316 GB ] [ VIRT MEM : 9.436287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.433170 s ] [ CPU TIME: 914.473458 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.522316 GB ] [ VIRT MEM : 9.436287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.539655 s ] [ CPU TIME: 914.474410 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.522316 GB ] [ VIRT MEM : 9.436287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.540257 s ] [ CPU TIME: 914.474695 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.525204 GB ] [ VIRT MEM : 9.439274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.543569 s ] [ CPU TIME: 914.477167 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.525948 GB ] [ VIRT MEM : 9.439274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.635782 s ] [ CPU TIME: 914.478172 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.525948 GB ] [ VIRT MEM : 9.439274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.636465 s ] [ CPU TIME: 914.478420 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908379 GB ] [ VIRT MEM : 11.572094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.909792 s ] [ CPU TIME: 948.442596 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908379 GB ] [ VIRT MEM : 11.572094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.910685 s ] [ CPU TIME: 948.546895 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.908379 GB ] [ VIRT MEM : 11.572094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.920895 s ] [ CPU TIME: 949.701082 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.921246 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.947487 s ] [ CPU TIME: 953.084602 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.921246 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.004087 s ] [ CPU TIME: 960.328979 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.921246 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.004949 s ] [ CPU TIME: 960.438632 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923885 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.065214 s ] [ CPU TIME: 968.150453 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923885 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.067000 s ] [ CPU TIME: 968.380538 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.923885 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.067253 s ] [ CPU TIME: 968.412539 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.923885 GB ] [ VIRT MEM : 11.632202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.068124 s ] [ CPU TIME: 968.524801 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929485 GB ] [ VIRT MEM : 11.635189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.149740 s ] [ CPU TIME: 978.891969 s ] <<<<< .. + +Starting slaves + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.635323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.667381 s ] [ CPU TIME: 1052.537690 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.668842 s ] [ CPU TIME: 1052.725508 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.669580 s ] [ CPU TIME: 1052.819576 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.670274 s ] [ CPU TIME: 1052.907400 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.670947 s ] [ CPU TIME: 1052.994262 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.671583 s ] [ CPU TIME: 1053.075124 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.672256 s ] [ CPU TIME: 1053.157398 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.672954 s ] [ CPU TIME: 1053.250347 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.673681 s ] [ CPU TIME: 1053.342465 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.929871 GB ] [ VIRT MEM : 11.638309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.674341 s ] [ CPU TIME: 1053.426544 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.974415 GB ] [ VIRT MEM : 11.696960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.687183 s ] [ CPU TIME: 1054.988540 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.974415 GB ] [ VIRT MEM : 11.696960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.687676 s ] [ CPU TIME: 1055.054411 s ] <<<<< .. + +* Energy of state 1 -230.7202612938414 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.974606 GB ] [ VIRT MEM : 11.697155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.887687 s ] [ CPU TIME: 1151.649810 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.974606 GB ] [ VIRT MEM : 11.697155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.888379 s ] [ CPU TIME: 1151.650076 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.974606 GB ] [ VIRT MEM : 11.697155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.889879 s ] [ CPU TIME: 1151.788901 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.974606 GB ] [ VIRT MEM : 11.697155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.891396 s ] [ CPU TIME: 1151.983197 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.974850 GB ] [ VIRT MEM : 11.703140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.892150 s ] [ CPU TIME: 1152.079180 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.975079 GB ] [ VIRT MEM : 11.706223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.893340 s ] [ CPU TIME: 1152.230681 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7202612938414 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* 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 virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.980846 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.408596 s ] [ CPU TIME: 1177.428595 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.981018 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.608962 s ] [ CPU TIME: 1177.628541 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.981018 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.609569 s ] [ CPU TIME: 1177.628792 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.981018 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.610250 s ] [ CPU TIME: 1177.629016 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.981018 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.610809 s ] [ CPU TIME: 1177.629240 s ] <<<<< .. + + Overlap of perturbed states: + 0.548614008538027 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.2979392157876461E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.72026129 +# PT2 -1.03412210 0.00000000 +# rPT2 -0.66777267 0.00000000 +# +# E+PT2 -231.75438340 0.00000000 +# E+rPT2 -231.38803396 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.720261293841 + Variance = 2.44033389368844 +/- 0.000000000000000E+000 + PT norm = 0.740684824023030 +/- 0.000000000000000E+000 + PT2 = -1.03412210368134 +/- 0.000000000000000E+000 + rPT2 = -0.667772665092708 +/- 0.000000000000000E+000 + E+PT2 = -231.754383397523 +/- 0.000000000000000E+000 + E+rPT2 = -231.388033958934 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.981270 GB ] [ VIRT MEM : 11.709713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.098297 s ] [ CPU TIME: 1178.119610 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 = 203.879818464995 + Ven = -945.099558392538 + Vee = 279.787233863401 + Vecp = 0.000000000000000E+000 + T = 230.712244770301 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.994083 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.197932 s ] [ CPU TIME: 1250.312167 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.994087 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.202654 s ] [ CPU TIME: 1250.906017 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.994087 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.206492 s ] [ CPU TIME: 1251.388561 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.994087 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.060803 s ] [ CPU TIME: 1325.305223 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.996098 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.064898 s ] [ CPU TIME: 1325.828993 s ] <<<<< .. + +* Energy of state 1 -230.7504588653063 +* S^2 of state 1 0.3045430636724911E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.996307 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.446693 s ] [ CPU TIME: 1400.050698 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 1.996307 GB ] [ VIRT MEM : 11.756634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.447429 s ] [ CPU TIME: 1400.124861 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7504588653063 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.447051001002875 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4092920275940412E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.75045887 +# PT2 -0.95667566 0.00000000 +# rPT2 -0.66112090 0.00000000 +# +# E+PT2 -231.70713453 0.00000000 +# E+rPT2 -231.41157977 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 3.045430636724911E-002 + E = -230.750458865306 + Variance = 2.39151118141779 +/- 0.000000000000000E+000 + PT norm = 0.668618726183222 +/- 0.000000000000000E+000 + PT2 = -0.956675662516479 +/- 0.000000000000000E+000 + rPT2 = -0.661120901649947 +/- 0.000000000000000E+000 + E+PT2 = -231.707134527823 +/- 0.000000000000000E+000 + E+rPT2 = -231.411579766956 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.171923339182 + Vee = 279.775084104412 + Vecp = 0.000000000000000E+000 + T = 230.766561904469 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6678 -233.75180518 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.004219 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.085807 s ] [ CPU TIME: 1523.983640 s ] <<<<< .. + +* Energy of state 1 -230.7670177808685 +* S^2 of state 1 0.4167566422586142E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.004303 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.032257 s ] [ CPU TIME: 1633.053376 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + +.. >>>>> [ RES MEM : 2.004303 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.033249 s ] [ CPU TIME: 1633.135150 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7670177808685 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.408935449047166 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6447072984229067E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.76701778 +# PT2 -0.91537814 0.00000000 +# rPT2 -0.64969487 0.00000000 +# +# E+PT2 -231.68239592 0.00000000 +# E+rPT2 -231.41671266 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.167566422586142E-002 + E = -230.767017780869 + Variance = 2.35481761401177 +/- 0.000000000000000E+000 + PT norm = 0.639480608812469 +/- 0.000000000000000E+000 + PT2 = -0.915378140010173 +/- 0.000000000000000E+000 + rPT2 = -0.649694874686576 +/- 0.000000000000000E+000 + E+PT2 = -231.682395920879 +/- 0.000000000000000E+000 + E+rPT2 = -231.416712655555 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.226082308372 + Vee = 279.768835008087 + Vecp = 0.000000000000000E+000 + T = 230.810411054422 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6611 -231.70857363 + -0.6678 -232.37015855 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.006195 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.997717 s ] [ CPU TIME: 1798.369787 s ] <<<<< .. + +* Energy of state 1 -230.7824495803490 +* S^2 of state 1 0.3997664249852671E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.007942 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.216708 s ] [ CPU TIME: 1928.382896 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + +.. >>>>> [ RES MEM : 2.008053 GB ] [ VIRT MEM : 11.758904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.217998 s ] [ CPU TIME: 1928.493990 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7824495803490 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.375400108986893 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8578864882120964E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.78244958 +# PT2 -0.88242093 0.00000000 +# rPT2 -0.64157398 0.00000000 +# +# E+PT2 -231.66487051 0.00000000 +# E+rPT2 -231.42402356 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 3.997664249852671E-002 + E = -230.782449580349 + Variance = 2.32506289315045 +/- 0.000000000000000E+000 + PT norm = 0.612699036221613 +/- 0.000000000000000E+000 + PT2 = -0.882420927656700 +/- 0.000000000000000E+000 + rPT2 = -0.641573984101748 +/- 0.000000000000000E+000 + E+PT2 = -231.664870508006 +/- 0.000000000000000E+000 + E+rPT2 = -231.424023564451 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.247027656125 + Vee = 279.754647880081 + Vecp = 0.000000000000000E+000 + T = 230.830111730701 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6497 -232.00160664 + -0.6611 -231.82378375 + -0.6678 -232.20254099 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.012955 GB ] [ VIRT MEM : 11.758965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.970465 s ] [ CPU TIME: 2046.759748 s ] <<<<< .. + +* Energy of state 1 -230.7980253154730 +* S^2 of state 1 0.1281386763619700E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.013073 GB ] [ VIRT MEM : 11.758965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.836211 s ] [ CPU TIME: 2213.756821 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 22 +* Number of unique alpha determinants 21 + +.. >>>>> [ RES MEM : 2.013073 GB ] [ VIRT MEM : 11.758965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.836845 s ] [ CPU TIME: 2213.821291 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7980253154730 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.354146963890310 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1073609812025541 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.79802532 +# PT2 -0.85320216 0.00000000 +# rPT2 -0.63006615 0.00000000 +# +# E+PT2 -231.65122747 0.00000000 +# E+rPT2 -231.42809146 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.281386763619700E-002 + E = -230.798025315473 + Variance = 2.29040247268826 +/- 0.000000000000000E+000 + PT norm = 0.595102481838473 +/- 0.000000000000000E+000 + PT2 = -0.853202158309597 +/- 0.000000000000000E+000 + rPT2 = -0.630066145744214 +/- 0.000000000000000E+000 + E+PT2 = -231.651227473783 +/- 0.000000000000000E+000 + E+rPT2 = -231.428091461217 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.269831649292 + Vee = 279.740750334238 + Vecp = 0.000000000000000E+000 + T = 230.851237534587 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6416 -231.65081305 + -0.6497 -231.78453489 + -0.6611 -231.77857419 + -0.6678 -232.02545510 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.016579 GB ] [ VIRT MEM : 11.917210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.004131 s ] [ CPU TIME: 2324.003477 s ] <<<<< .. + +* Energy of state 1 -230.8122322745863 +* S^2 of state 1 0.1889712999812402E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.016636 GB ] [ VIRT MEM : 11.917210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.096917 s ] [ CPU TIME: 2399.487116 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 2.016636 GB ] [ VIRT MEM : 11.917210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.097415 s ] [ CPU TIME: 2399.551397 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8122322745863 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.337332245101604 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1267462692541182 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.81223227 +# PT2 -0.82913637 0.00000000 +# rPT2 -0.61999281 0.00000000 +# +# E+PT2 -231.64136865 0.00000000 +# E+rPT2 -231.43222508 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.889712999812402E-002 + E = -230.812232274586 + Variance = 2.26073489027389 +/- 0.000000000000000E+000 + PT norm = 0.580803103557138 +/- 0.000000000000000E+000 + PT2 = -0.829136372819321 +/- 0.000000000000000E+000 + rPT2 = -0.619992807214730 +/- 0.000000000000000E+000 + E+PT2 = -231.641368647406 +/- 0.000000000000000E+000 + E+rPT2 = -231.432225081801 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.266614199226 + Vee = 279.717214011323 + Vecp = 0.000000000000000E+000 + T = 230.857349448322 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6301 -231.68664074 + -0.6416 -231.66734491 + -0.6497 -231.74054639 + -0.6611 -231.75161883 + -0.6678 -231.92901912 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.019657 GB ] [ VIRT MEM : 12.095097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.464652 s ] [ CPU TIME: 2567.594236 s ] <<<<< .. + +* Energy of state 1 -230.8336347572394 +* S^2 of state 1 0.1915390764721888E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.019726 GB ] [ VIRT MEM : 12.095097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.357830 s ] [ CPU TIME: 2706.847392 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 60 +* Number of unique alpha determinants 61 + +.. >>>>> [ RES MEM : 2.019726 GB ] [ VIRT MEM : 12.095097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.359325 s ] [ CPU TIME: 2706.986320 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8336347572394 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.313589247699385 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1557583551246869 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.83363476 +# PT2 -0.79308638 0.00000000 +# rPT2 -0.60375523 0.00000000 +# +# E+PT2 -231.62672114 0.00000000 +# E+rPT2 -231.43738999 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.915390764721888E-002 + E = -230.833634757239 + Variance = 2.21280558912854 +/- 0.000000000000000E+000 + PT norm = 0.559990399649302 +/- 0.000000000000000E+000 + PT2 = -0.793086383848053 +/- 0.000000000000000E+000 + rPT2 = -0.603755234170089 +/- 0.000000000000000E+000 + E+PT2 = -231.626721141087 +/- 0.000000000000000E+000 + E+rPT2 = -231.437389991409 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.265000709797 + Vee = 279.683129295762 + Vecp = 0.000000000000000E+000 + T = 230.868418191801 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6200 -231.62943478 + -0.6301 -231.64888779 + -0.6416 -231.65270701 + -0.6497 -231.69672745 + -0.6611 -231.71496869 + -0.6678 -231.83909901 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.029259 GB ] [ VIRT MEM : 12.308563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.426310 s ] [ CPU TIME: 2936.009013 s ] <<<<< .. + +* Energy of state 1 -230.8630347249292 +* S^2 of state 1 0.3196251158196902E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.029369 GB ] [ VIRT MEM : 12.308563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.731229 s ] [ CPU TIME: 3087.972244 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 115 +* Number of unique alpha determinants 119 + +.. >>>>> [ RES MEM : 2.029369 GB ] [ VIRT MEM : 12.308563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.731848 s ] [ CPU TIME: 3088.054570 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8630347249292 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.285064064396976 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1952393285217018 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.86303472 +# PT2 -0.74575361 0.00000000 +# rPT2 -0.58032407 0.00000000 +# +# E+PT2 -231.60878833 0.00000000 +# E+rPT2 -231.44335879 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.196251158196902E-002 + E = -230.863034724929 + Variance = 2.14367205246522 +/- 0.000000000000000E+000 + PT norm = 0.533913911035268 +/- 0.000000000000000E+000 + PT2 = -0.745753606518415 +/- 0.000000000000000E+000 + rPT2 = -0.580324068799142 +/- 0.000000000000000E+000 + E+PT2 = -231.608788331448 +/- 0.000000000000000E+000 + E+rPT2 = -231.443358793728 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.265435429984 + Vee = 279.634521196605 + Vecp = 0.000000000000000E+000 + T = 230.888061043456 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6038 -231.59118924 + -0.6200 -231.60533782 + -0.6301 -231.61942099 + -0.6416 -231.62801946 + -0.6497 -231.65628320 + -0.6611 -231.67459063 + -0.6678 -231.75813760 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.048092 GB ] [ VIRT MEM : 12.841969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.427262 s ] [ CPU TIME: 3354.304797 s ] <<<<< .. + +* Energy of state 1 -230.9028164736193 +* S^2 of state 1 0.3900153810628111E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.048092 GB ] [ VIRT MEM : 12.841969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.684619 s ] [ CPU TIME: 3454.305547 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 194 +* Number of unique alpha determinants 194 + +.. >>>>> [ RES MEM : 2.048092 GB ] [ VIRT MEM : 12.841969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.685444 s ] [ CPU TIME: 3454.413476 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9028164736193 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.251617297635215 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2477016496425598 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.90281647 +# PT2 -0.68640755 0.00000000 +# rPT2 -0.54841648 0.00000000 +# +# E+PT2 -231.58922403 0.00000000 +# E+rPT2 -231.45123295 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.900153810628111E-002 + E = -230.902816473619 + Variance = 2.04988036649231 +/- 0.000000000000000E+000 + PT norm = 0.501614690410095 +/- 0.000000000000000E+000 + PT2 = -0.686407551456642 +/- 0.000000000000000E+000 + rPT2 = -0.548416479025601 +/- 0.000000000000000E+000 + E+PT2 = -231.589224025076 +/- 0.000000000000000E+000 + E+rPT2 = -231.451232952645 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.267971793045 + Vee = 279.573920767639 + Vecp = 0.000000000000000E+000 + T = 230.911416086792 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5803 -231.58657124 + -0.6038 -231.58834121 + -0.6200 -231.59547622 + -0.6301 -231.60413916 + -0.6416 -231.61108080 + -0.6497 -231.62895571 + -0.6611 -231.64325496 + =========== =================== + +* Number of unique alpha determinants 337 +* Number of unique beta determinants 337 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.051636 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.426937 s ] [ CPU TIME: 3666.713429 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.427733 s ] [ CPU TIME: 3666.817323 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.434561 s ] [ CPU TIME: 3667.684698 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.435297 s ] [ CPU TIME: 3667.778326 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.436636 s ] [ CPU TIME: 3667.949218 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.051865 GB ] [ VIRT MEM : 12.857594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.436892 s ] [ CPU TIME: 3667.982983 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3705359995365143E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -230.9028164736 0.039002 0.246E-01 + 1 -230.9532957265 0.047909 0.253E-03 + 2 -230.9537672598 0.049204 0.501E-05 + 3 -230.9537770520 0.049149 0.104E-06 + 4 -230.9537772448 0.049130 0.235E-08 + 5 -230.9537772489 0.049132 0.710E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.053093 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.452462 s ] [ CPU TIME: 3669.964609 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.053093 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.452888 s ] [ CPU TIME: 3670.021246 s ] <<<<< .. + +* Energy of state 1 -230.9537772489000 +* S^2 of state 1 0.4913216995972307E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.053425 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.570423 s ] [ CPU TIME: 3812.344060 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 70 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.054569 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.576563 s ] [ CPU TIME: 3813.128258 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9537772489000 + +.. >>>>> [ RES MEM : 2.054741 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.578538 s ] [ CPU TIME: 3813.380990 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 70 + +.. >>>>> [ RES MEM : 2.054741 GB ] [ VIRT MEM : 12.858650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.582680 s ] [ CPU TIME: 3813.910059 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3701601773500442E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.568323 0.583E-03 1.931247 0.230E-02 0.213256 0.164E-03 1.7547 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.213288742277418 + ------- + +.. >>>>> [ RES MEM : 2.079296 GB ] [ VIRT MEM : 12.905571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.898209 s ] [ CPU TIME: 4098.473955 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 70 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.079296 GB ] [ VIRT MEM : 12.905571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.902422 s ] [ CPU TIME: 4099.017404 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3137221280569268 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.95377725 +# PT2 -0.61451235 0.00021558 +# rPT2 -0.50648483 0.00017768 +# +# E+PT2 -231.56828960 0.00021558 +# E+rPT2 -231.46026208 0.00017768 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.913216995972307E-002 + E = -230.953777248900 + Variance = 1.93039978719395 +/- 7.937118162628407E-004 + PT norm = 0.461831941595011 +/- 8.074563632192317E-005 + PT2 = -0.614512347215936 +/- 2.155784740213396E-004 + rPT2 = -0.506484833991337 +/- 1.776810964360269E-004 + E+PT2 = -231.568289596116 +/- 2.155784740213396E-004 + E+rPT2 = -231.460262082891 +/- 1.776810964360269E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.262423492930 + Vee = 279.491396378511 + Vecp = 0.000000000000000E+000 + T = 230.937431400524 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5484 -231.56932333 + -0.5803 -231.57601823 + -0.6038 -231.57967482 + -0.6200 -231.58493278 + -0.6301 -231.59097357 + -0.6416 -231.59636654 + -0.6497 -231.60805480 + =========== =================== + +* Number of unique alpha determinants 573 +* Number of unique beta determinants 573 + +.. >>>>> [ RES MEM : 2.081055 GB ] [ VIRT MEM : 12.905571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.937928 s ] [ CPU TIME: 4182.704334 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6737016141414642E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -230.9537772489 0.049132 0.268E-01 + 1 -231.0115719204 0.051473 0.394E-03 + 2 -231.0120837477 0.050665 0.108E-04 + 3 -231.0120982594 0.050745 0.272E-06 + 4 -231.0120986807 0.050718 0.687E-08 + 5 -231.0120986925 0.050720 0.188E-09 + 6 -231.0120986928 0.050721 0.424E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.083603 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.958275 s ] [ CPU TIME: 4185.304558 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.083603 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.958545 s ] [ CPU TIME: 4185.343355 s ] <<<<< .. + +* Energy of state 1 -231.0120986927945 +* S^2 of state 1 0.5072075065259287E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.083664 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.055873 s ] [ CPU TIME: 4196.882430 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.083664 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.059113 s ] [ CPU TIME: 4197.296656 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0120986927945 + +.. >>>>> [ RES MEM : 2.084053 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.061224 s ] [ CPU TIME: 4197.565156 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 89 + +.. >>>>> [ RES MEM : 2.084053 GB ] [ VIRT MEM : 12.906796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.063479 s ] [ CPU TIME: 4197.855179 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.6157021671533584E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.550910 0.139E-02 1.796652 0.569E-02 0.175189 0.364E-03 2.8830 + 13 -231.550440 0.393E-03 1.794689 0.163E-02 0.175052 0.105E-03 3.9085 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.175102635268078 + ------- + +.. >>>>> [ RES MEM : 2.140068 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.543355 s ] [ CPU TIME: 4749.522307 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.140068 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.545688 s ] [ CPU TIME: 4749.823139 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3874373956399889 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.01209869 +# PT2 -0.53852227 0.00030196 +# rPT2 -0.45827680 0.00025697 +# +# E+PT2 -231.55062097 0.00030196 +# E+rPT2 -231.47037549 0.00025697 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 5.072075065259287E-002 + E = -231.012098692794 + Variance = 1.79540865746698 +/- 1.187357936053023E-003 + PT norm = 0.418452667894563 +/- 1.025628593766008E-004 + PT2 = -0.538522274035510 +/- 3.019618271020040E-004 + rPT2 = -0.458276798870982 +/- 2.569663432276425E-004 + E+PT2 = -231.550620966830 +/- 3.019618271020040E-004 + E+rPT2 = -231.470375491665 +/- 2.569663432276425E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.261003968568 + Vee = 279.402483958942 + Vecp = 0.000000000000000E+000 + T = 230.966602851837 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5065 -231.56651591 + -0.5484 -231.56770677 + -0.5803 -231.57148448 + -0.6038 -231.57438103 + -0.6200 -231.57814874 + -0.6301 -231.58242209 + -0.6416 -231.58643776 + =========== =================== + +* Number of unique alpha determinants 1001 +* Number of unique beta determinants 1001 + +.. >>>>> [ RES MEM : 2.143002 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.191994 s ] [ CPU TIME: 4831.909053 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1256937533617020E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.0120986928 0.050721 0.274E-01 + 1 -231.0775571899 0.047937 0.697E-03 + 2 -231.0782585019 0.047561 0.886E-05 + 3 -231.0782746901 0.047428 0.237E-06 + 4 -231.0782751267 0.047387 0.579E-08 + 5 -231.0782751382 0.047388 0.116E-09 + 6 -231.0782751384 0.047388 0.215E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.147552 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.249084 s ] [ CPU TIME: 4839.188775 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.147552 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.249361 s ] [ CPU TIME: 4839.225827 s ] <<<<< .. + +* Energy of state 1 -231.0782751384054 +* S^2 of state 1 0.4738843936914713E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.147610 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.308535 s ] [ CPU TIME: 4924.970092 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.147896 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.311780 s ] [ CPU TIME: 4925.386059 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0782751384054 + +.. >>>>> [ RES MEM : 2.148308 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.315746 s ] [ CPU TIME: 4925.893987 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.148308 GB ] [ VIRT MEM : 12.953728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.317051 s ] [ CPU TIME: 4926.060508 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1106778100132942 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.538334 0.274E-03 1.641834 0.281E-02 0.139239 0.186E-04 5.0080 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.139194369815759 + ------- + +.. >>>>> [ RES MEM : 2.258083 GB ] [ VIRT MEM : 13.051624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.071114 s ] [ CPU TIME: 5659.665817 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.258083 GB ] [ VIRT MEM : 13.051624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.072330 s ] [ CPU TIME: 5659.823385 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4686625092858110 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.07827514 +# PT2 -0.45982747 0.00021280 +# rPT2 -0.40364268 0.00018680 +# +# E+PT2 -231.53810261 0.00021280 +# E+rPT2 -231.48191782 0.00018680 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.738843936914713E-002 + E = -231.078275138405 + Variance = 1.64048553545615 +/- 8.395435861955193E-004 + PT norm = 0.373087616808383 +/- 9.149489862925668E-005 + PT2 = -0.459827470299653 +/- 2.127958879028332E-004 + rPT2 = -0.403642681603159 +/- 1.867950663566294E-004 + E+PT2 = -231.538102608705 +/- 2.127958879028332E-004 + E+rPT2 = -231.481917820009 +/- 1.867950663566294E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.261274694192 + Vee = 279.306667894948 + Vecp = 0.000000000000000E+000 + T = 230.996513195844 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4583 -231.56719377 + -0.5065 -231.56690826 + -0.5484 -231.56738837 + -0.5803 -231.56955772 + -0.6038 -231.57157122 + -0.6200 -231.57420326 + -0.6301 -231.57722226 + =========== =================== + +* Number of unique alpha determinants 1772 +* Number of unique beta determinants 1771 + +.. >>>>> [ RES MEM : 2.259373 GB ] [ VIRT MEM : 13.051624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.649091 s ] [ CPU TIME: 5789.637371 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2378793433308601E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.0782751384 0.047388 0.267E-01 + 1 -231.1486748790 0.039171 0.328E-03 + 2 -231.1492816438 0.038586 0.615E-05 + 3 -231.1492951111 0.038448 0.149E-06 + 4 -231.1492954340 0.038423 0.456E-08 + 5 -231.1492954443 0.038422 0.142E-09 + 6 -231.1492954446 0.038422 0.460E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.266636 GB ] [ VIRT MEM : 13.061413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.708619 s ] [ CPU TIME: 5797.250568 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.264252 GB ] [ VIRT MEM : 13.056519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.709276 s ] [ CPU TIME: 5797.336850 s ] <<<<< .. + +* Energy of state 1 -231.1492954445995 +* S^2 of state 1 0.3842248258044112E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.264538 GB ] [ VIRT MEM : 13.056519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.347508 s ] [ CPU TIME: 5898.629196 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.264538 GB ] [ VIRT MEM : 13.056519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.351661 s ] [ CPU TIME: 5899.161017 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -231.1492954445995 + +.. >>>>> [ RES MEM : 2.260963 GB ] [ VIRT MEM : 13.055359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.355850 s ] [ CPU TIME: 5899.696727 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.257263 GB ] [ VIRT MEM : 13.051624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.357475 s ] [ CPU TIME: 5899.905122 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10670 +* Number of fragmented tasks 430 +* Number of threads for PT2 128 +* Memory (Gb) 0.2089586585760116 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.533416 0.140E-02 1.476256 0.499E-02 0.107481 0.406E-03 4.8546 + 14 -231.532561 0.432E-03 1.472989 0.219E-02 0.107258 0.967E-04 6.1451 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.107257986555259 + ------- + +.. >>>>> [ RES MEM : 2.493267 GB ] [ VIRT MEM : 13.286499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.307613 s ] [ CPU TIME: 6786.108725 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.493267 GB ] [ VIRT MEM : 13.286499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.308907 s ] [ CPU TIME: 6786.276010 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5523170893624009 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.14929544 +# PT2 -0.38327465 0.00038633 +# rPT2 -0.34614756 0.00034891 +# +# E+PT2 -231.53257009 0.00038633 +# E+rPT2 -231.49544300 0.00034891 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.842248258044112E-002 + E = -231.149295444600 + Variance = 1.47311553175019 +/- 1.965043978009777E-003 + PT norm = 0.327502651218672 +/- 1.295145952328044E-004 + PT2 = -0.383274650076703 +/- 3.863314886233420E-004 + rPT2 = -0.346147559765265 +/- 3.489082881445188E-004 + E+PT2 = -231.532570094676 +/- 3.863314886233420E-004 + E+rPT2 = -231.495443004365 +/- 3.489082881445188E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.257365992829 + Vee = 279.201952627990 + Vecp = 0.000000000000000E+000 + T = 231.026299455244 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4036 -231.57687095 + -0.4583 -231.57264459 + -0.5065 -231.57078279 + -0.5484 -231.57013231 + -0.5803 -231.57096571 + -0.6038 -231.57205168 + -0.6200 -231.57371028 + =========== =================== + +* Number of unique alpha determinants 3132 +* Number of unique beta determinants 3132 + +.. >>>>> [ RES MEM : 2.496891 GB ] [ VIRT MEM : 13.282589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.627550 s ] [ CPU TIME: 6897.315274 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4526974633336067E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.1492954446 0.038422 0.248E-01 + 1 -231.2199845820 0.031650 0.457E-03 + 2 -231.2207145252 0.031336 0.965E-05 + 3 -231.2207347138 0.031238 0.348E-06 + 4 -231.2207354806 0.031221 0.128E-07 + 5 -231.2207355105 0.031222 0.567E-09 + 6 -231.2207355118 0.031223 0.240E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.511379 GB ] [ VIRT MEM : 13.308975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.766382 s ] [ CPU TIME: 6915.077409 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.504059 GB ] [ VIRT MEM : 13.293335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.767744 s ] [ CPU TIME: 6915.254391 s ] <<<<< .. + +* Energy of state 1 -231.2207355117930 +* S^2 of state 1 0.3122276772662169E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.494450 GB ] [ VIRT MEM : 13.282589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.096588 s ] [ CPU TIME: 7084.704866 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.495922 GB ] [ VIRT MEM : 13.282589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.108155 s ] [ CPU TIME: 7085.818015 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -231.2207355117930 + +.. >>>>> [ RES MEM : 2.497524 GB ] [ VIRT MEM : 13.286324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.114615 s ] [ CPU TIME: 7086.645267 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.493793 GB ] [ VIRT MEM : 13.282589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.116286 s ] [ CPU TIME: 7086.859610 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21664 +* Number of fragmented tasks 592 +* Number of threads for PT2 128 +* Memory (Gb) 0.4054540380835533 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.532250 0.176E-02 1.298798 0.103E-01 0.079867 0.300E-03 6.4913 + 14 -231.532504 0.541E-03 1.300590 0.294E-02 0.079877 0.112E-03 7.6217 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.990773616792379E-002 + ------- + +.. >>>>> [ RES MEM : 2.857742 GB ] [ VIRT MEM : 13.633457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.455328 s ] [ CPU TIME: 8149.807890 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.857742 GB ] [ VIRT MEM : 13.633457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.456528 s ] [ CPU TIME: 8149.966571 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6331339004721288 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.22073551 +# PT2 -0.31192890 0.00048294 +# rPT2 -0.28884773 0.00044720 +# +# E+PT2 -231.53266441 0.00048294 +# E+rPT2 -231.50958324 0.00044720 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.122276772662169E-002 + E = -231.220735511793 + Variance = 1.30144145770055 +/- 2.557470557332393E-003 + PT norm = 0.282679564468187 +/- 1.814456519778268E-004 + PT2 = -0.311928900986661 +/- 4.829376595741644E-004 + rPT2 = -0.288847732579032 +/- 4.472027038975378E-004 + E+PT2 = -231.532664412780 +/- 4.829376595741644E-004 + E+rPT2 = -231.509583244372 +/- 4.472027038975378E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.265203200414 + Vee = 279.104897155911 + Vecp = 0.000000000000000E+000 + T = 231.059752067716 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3461 -231.58086402 + -0.4036 -231.57908366 + -0.4583 -231.57610937 + -0.5065 -231.57416732 + -0.5484 -231.57311775 + -0.5803 -231.57323056 + -0.6038 -231.57371053 + =========== =================== + +* Number of unique alpha determinants 5634 +* Number of unique beta determinants 5634 + +.. >>>>> [ RES MEM : 2.862480 GB ] [ VIRT MEM : 13.633457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.728424 s ] [ CPU TIME: 8262.420203 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8708910271525383E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.2207355118 0.031223 0.202E-01 + 1 -231.2861487513 0.021663 0.418E-03 + 2 -231.2868769238 0.021217 0.832E-05 + 3 -231.2868969605 0.021145 0.300E-06 + 4 -231.2868976533 0.021138 0.108E-07 + 5 -231.2868976795 0.021139 0.374E-09 + 6 -231.2868976804 0.021140 0.165E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.890362 GB ] [ VIRT MEM : 13.687180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.135686 s ] [ CPU TIME: 8314.468737 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.875778 GB ] [ VIRT MEM : 13.654945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.137948 s ] [ CPU TIME: 8314.761011 s ] <<<<< .. + +* Energy of state 1 -231.2868976804217 +* S^2 of state 1 0.2113954589695627E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.855476 GB ] [ VIRT MEM : 13.634338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.349771 s ] [ CPU TIME: 8485.285903 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.855476 GB ] [ VIRT MEM : 13.634338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.360241 s ] [ CPU TIME: 8486.467003 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -231.2868976804217 + +.. >>>>> [ RES MEM : 2.858833 GB ] [ VIRT MEM : 13.638073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.402039 s ] [ CPU TIME: 8491.819351 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.855099 GB ] [ VIRT MEM : 13.634338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.403728 s ] [ CPU TIME: 8492.037950 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 54179 +* Number of fragmented tasks 10918 +* Number of threads for PT2 128 +* Memory (Gb) 0.7984447970986366 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.534959 0.141E-02 1.121469 0.897E-02 0.058399 0.371E-03 8.3813 + 13 -231.535335 0.465E-03 1.124613 0.369E-02 0.058448 0.104E-03 9.4860 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.844795772405185E-002 + ------- + +.. >>>>> [ RES MEM : 3.558945 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.777967 s ] [ CPU TIME: 9812.160233 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.558945 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.779360 s ] [ CPU TIME: 9812.340965 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7063707914420049 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.28689768 +# PT2 -0.24843768 0.00046479 +# rPT2 -0.23471885 0.00043912 +# +# E+PT2 -231.53533536 0.00046479 +# E+rPT2 -231.52161653 0.00043912 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.113954589695627E-002 + E = -231.286897680422 + Variance = 1.12461310669494 +/- 3.692076275171628E-003 + PT norm = 0.241760124346535 +/- 2.158129015783453E-004 + PT2 = -0.248437683399101 +/- 4.647904681118610E-004 + rPT2 = -0.234718846199400 +/- 4.391245358073964E-004 + E+PT2 = -231.535335363821 +/- 4.647904681118610E-004 + E+rPT2 = -231.521616526621 +/- 4.391245358073964E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.307156083295 + Vee = 279.041310152399 + Vecp = 0.000000000000000E+000 + T = 231.099129785480 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2888 -231.57379639 + -0.3461 -231.57701033 + -0.4036 -231.57735114 + -0.4583 -231.57601802 + -0.5065 -231.57479787 + -0.5484 -231.57400153 + -0.5803 -231.57397333 + =========== =================== + +* Number of unique alpha determinants 10286 +* Number of unique beta determinants 10287 + +.. >>>>> [ RES MEM : 3.566711 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.433585 s ] [ CPU TIME: 9945.046701 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1688854396343231 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.2868976804 0.021140 0.149E-01 + 1 -231.3396819115 0.012553 0.322E-03 + 2 -231.3403694882 0.012370 0.753E-05 + 3 -231.3403901033 0.012346 0.295E-06 + 4 -231.3403908601 0.012346 0.137E-07 + 5 -231.3403908961 0.012347 0.657E-09 + 6 -231.3403908979 0.012347 0.378E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.636425 GB ] [ VIRT MEM : 14.437466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.394497 s ] [ CPU TIME: 10067.562291 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.607170 GB ] [ VIRT MEM : 14.373005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.398555 s ] [ CPU TIME: 10068.083886 s ] <<<<< .. + +* Energy of state 1 -231.3403908978791 +* S^2 of state 1 0.1234661995815694E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.567524 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.037249 s ] [ CPU TIME: 10224.230995 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.567524 GB ] [ VIRT MEM : 14.330032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.053244 s ] [ CPU TIME: 10226.098582 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -231.3403908978791 + +.. >>>>> [ RES MEM : 3.578999 GB ] [ VIRT MEM : 14.339821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.069507 s ] [ CPU TIME: 10228.182135 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.578999 GB ] [ VIRT MEM : 14.339821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.070960 s ] [ CPU TIME: 10228.370249 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 118988 +* Number of fragmented tasks 15783 +* Number of threads for PT2 128 +* Memory (Gb) 1.584426315128803 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.537021 0.142E-02 0.960297 0.115E-01 0.042678 0.701E-04 9.1486 + 6 -231.538575 0.104E-02 0.967601 0.632E-02 0.043053 0.208E-03 10.5889 + 7 -231.538168 0.969E-03 0.964135 0.641E-02 0.043033 0.176E-03 12.1135 + 8 -231.538089 0.809E-03 0.963570 0.534E-02 0.043020 0.156E-03 13.7258 + 9 -231.538479 0.816E-03 0.965064 0.493E-02 0.043127 0.176E-03 15.1283 + 11 -231.538947 0.763E-03 0.966738 0.443E-02 0.043252 0.168E-03 16.5662 + 12 -231.539091 0.704E-03 0.967398 0.408E-02 0.043286 0.154E-03 17.6670 + 13 -231.538848 0.692E-03 0.967088 0.376E-02 0.043197 0.168E-03 18.8275 + 14 -231.538577 0.697E-03 0.965774 0.373E-02 0.043141 0.166E-03 20.3901 + 15 -231.538696 0.659E-03 0.966950 0.367E-02 0.043148 0.154E-03 21.4479 + 17 -231.538966 0.608E-03 0.967950 0.330E-02 0.043216 0.144E-03 22.5765 + 18 -231.538777 0.590E-03 0.967200 0.322E-02 0.043168 0.135E-03 23.9104 + 19 -231.538596 0.588E-03 0.966200 0.320E-02 0.043130 0.133E-03 25.1736 + 20 -231.538699 0.567E-03 0.967214 0.321E-02 0.043133 0.126E-03 26.7114 + 22 -231.538424 0.582E-03 0.965001 0.349E-02 0.043106 0.117E-03 27.7377 + 24 -231.538436 0.559E-03 0.964616 0.322E-02 0.043126 0.120E-03 29.4781 + 25 -231.538326 0.547E-03 0.964169 0.312E-02 0.043099 0.119E-03 30.6680 + 27 -231.538473 0.472E-03 0.965497 0.284E-02 0.043104 0.974E-04 32.5590 + 28 -231.538471 0.455E-03 0.965373 0.274E-02 0.043105 0.938E-04 33.9002 + 29 -231.538654 0.476E-03 0.966233 0.278E-02 0.043144 0.986E-04 35.1001 + 30 -231.538591 0.464E-03 0.965541 0.278E-02 0.043145 0.952E-04 36.2854 + 32 -231.538643 0.440E-03 0.965969 0.270E-02 0.043147 0.856E-04 38.1256 + 34 -231.538584 0.431E-03 0.966067 0.257E-02 0.043123 0.876E-04 40.2814 + 36 -231.538581 0.407E-03 0.965851 0.243E-02 0.043128 0.834E-04 41.7912 + 38 -231.538576 0.386E-03 0.965890 0.231E-02 0.043124 0.780E-04 43.0863 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.314069683889326E-002 + ------- + +.. >>>>> [ RES MEM : 4.614147 GB ] [ VIRT MEM : 15.374298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.210040 s ] [ CPU TIME: 15861.750325 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.614147 GB ] [ VIRT MEM : 15.374298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.212915 s ] [ CPU TIME: 15862.121889 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7648438593902280 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.34039090 +# PT2 -0.19825195 0.00038166 +# rPT2 -0.19005293 0.00036587 +# +# E+PT2 -231.53864285 0.00038166 +# E+rPT2 -231.53044383 0.00036587 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.234661995815694E-002 + E = -231.340390897879 + Variance = 0.966163219375690 +/- 2.265144719341888E-003 + PT norm = 0.207703386681328 +/- 1.869343933956142E-004 + PT2 = -0.198251947499711 +/- 3.816581570602336E-004 + rPT2 = -0.190052931594452 +/- 3.658740937026047E-004 + E+PT2 = -231.538642845379 +/- 3.816581570602336E-004 + E+rPT2 = -231.530443829474 +/- 3.658740937026047E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.318383116873 + Vee = 278.970069150029 + Vecp = 0.000000000000000E+000 + T = 231.128104603971 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2347 -231.56800390 + -0.2888 -231.57086751 + -0.3461 -231.57377625 + -0.4036 -231.57487859 + -0.4583 -231.57451850 + -0.5065 -231.57392272 + -0.5484 -231.57347136 + =========== =================== + +* Number of unique alpha determinants 20357 +* Number of unique beta determinants 20360 + +.. >>>>> [ RES MEM : 4.611427 GB ] [ VIRT MEM : 15.363400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.696082 s ] [ CPU TIME: 16015.760096 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3365040458738804 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3403908979 0.012347 0.941E-02 + 1 -231.3762561668 0.005933 0.238E-03 + 2 -231.3768237735 0.005811 0.644E-05 + 3 -231.3768436818 0.005803 0.316E-06 + 4 -231.3768445974 0.005802 0.192E-07 + 5 -231.3768446545 0.005803 0.127E-08 + 6 -231.3768446586 0.005803 0.925E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.736225 GB ] [ VIRT MEM : 15.575268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.305960 s ] [ CPU TIME: 16222.046706 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.599480 GB ] [ VIRT MEM : 15.360413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.319465 s ] [ CPU TIME: 16223.789143 s ] <<<<< .. + +* Energy of state 1 -231.3768446585581 +* S^2 of state 1 0.5803256742303800E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.596100 GB ] [ VIRT MEM : 15.360413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.496025 s ] [ CPU TIME: 16361.651227 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.596466 GB ] [ VIRT MEM : 15.360413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.531231 s ] [ CPU TIME: 16366.155605 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -231.3768446585581 + +.. >>>>> [ RES MEM : 4.613560 GB ] [ VIRT MEM : 15.378918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.563290 s ] [ CPU TIME: 16370.257763 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.613571 GB ] [ VIRT MEM : 15.378918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.565956 s ] [ CPU TIME: 16370.601038 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 237341 +* Number of fragmented tasks 20154 +* Number of threads for PT2 128 +* Memory (Gb) 3.156389351189136 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.542420 0.235E-02 0.851391 0.137E-01 0.033927 0.379E-03 13.2847 + 67 -231.543626 0.265E-03 0.861363 0.145E-02 0.034111 0.567E-04 14.3265 + 74 -231.543462 0.258E-03 0.860273 0.147E-02 0.034086 0.533E-04 15.3835 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.408802417531131E-002 + ------- + +.. >>>>> [ RES MEM : 6.243855 GB ] [ VIRT MEM : 17.311256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.928928 s ] [ CPU TIME: 18405.479415 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.243855 GB ] [ VIRT MEM : 17.311256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.931812 s ] [ CPU TIME: 18405.863010 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8024577694308038 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.37684466 +# PT2 -0.16663687 0.00024689 +# rPT2 -0.16114379 0.00023875 +# +# E+PT2 -231.54348152 0.00024689 +# E+rPT2 -231.53798845 0.00023875 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.803256742303800E-003 + E = -231.376844658558 + Variance = 0.860506302084458 +/- 1.444184402652411E-003 + PT norm = 0.184629423915343 +/- 1.341109381873795E-004 + PT2 = -0.166636866205013 +/- 2.468915164267949E-004 + rPT2 = -0.161143792703630 +/- 2.387529017403443E-004 + E+PT2 = -231.543481524763 +/- 2.468915164267949E-004 + E+rPT2 = -231.537988451262 +/- 2.387529017403443E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.295338704672 + Vee = 278.897545691924 + Vecp = 0.000000000000000E+000 + T = 231.141129889196 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1901 -231.58004328 + -0.2347 -231.57306059 + -0.2888 -231.57280436 + -0.3461 -231.57422460 + -0.4036 -231.57491363 + -0.4583 -231.57464069 + -0.5065 -231.57417349 + =========== =================== + +* Number of unique alpha determinants 40641 +* Number of unique beta determinants 40638 + +.. >>>>> [ RES MEM : 5.369514 GB ] [ VIRT MEM : 16.345585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.641785 s ] [ CPU TIME: 18614.615230 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6724498644471169 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3768446586 0.005803 0.523E-02 + 1 -231.3972930405 0.003566 0.190E-03 + 2 -231.3977704571 0.003643 0.130E-04 + 3 -231.3978074561 0.003731 0.122E-05 + 4 -231.3978103946 0.003746 0.782E-07 + 5 -231.3978106002 0.003750 0.491E-08 + 6 -231.3978106134 0.003751 0.322E-09 + 7 -231.3978106142 0.003751 0.229E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.062202 GB ] [ VIRT MEM : 16.001572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.470764 s ] [ CPU TIME: 19094.729033 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.774170 GB ] [ VIRT MEM : 15.571873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.496254 s ] [ CPU TIME: 19097.987016 s ] <<<<< .. + +* Energy of state 1 -231.3978106142150 +* S^2 of state 1 0.3751115045424054E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.774036 GB ] [ VIRT MEM : 15.571873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.416854 s ] [ CPU TIME: 19292.737069 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.783733 GB ] [ VIRT MEM : 15.571873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.501308 s ] [ CPU TIME: 19300.681580 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -231.3978106142150 + +.. >>>>> [ RES MEM : 4.826687 GB ] [ VIRT MEM : 15.614849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.580766 s ] [ CPU TIME: 19310.853522 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.826927 GB ] [ VIRT MEM : 15.614849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.585818 s ] [ CPU TIME: 19311.499657 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 +* Number of tasks 450154 +* Number of fragmented tasks 23262 +* Number of threads for PT2 128 +* Memory (Gb) 6.300315354242921 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.544141 0.132E-02 0.783133 0.975E-02 0.028737 0.150E-03 8.5505 + 12 -231.543989 0.100E-02 0.782631 0.672E-02 0.028671 0.144E-03 9.5678 + 14 -231.544121 0.940E-03 0.781913 0.607E-02 0.028758 0.149E-03 11.4770 + 18 -231.544413 0.832E-03 0.783510 0.514E-02 0.028827 0.143E-03 12.4888 + 20 -231.544617 0.760E-03 0.784818 0.471E-02 0.028855 0.130E-03 14.6920 + 25 -231.545113 0.675E-03 0.787340 0.396E-02 0.028953 0.125E-03 15.7130 + 28 -231.545275 0.622E-03 0.787676 0.358E-02 0.029006 0.119E-03 17.6086 + 30 -231.545707 0.649E-03 0.790837 0.399E-02 0.029060 0.115E-03 18.7573 + 34 -231.545415 0.625E-03 0.789173 0.383E-02 0.029008 0.111E-03 20.1535 + 36 -231.545468 0.585E-03 0.789693 0.361E-02 0.029010 0.103E-03 21.9461 + 41 -231.545842 0.540E-03 0.792543 0.335E-02 0.029054 0.966E-04 23.2020 + 42 -231.545907 0.531E-03 0.792939 0.330E-02 0.029065 0.949E-04 24.2869 + 47 -231.545903 0.485E-03 0.792932 0.299E-02 0.029066 0.868E-04 25.4271 + 51 -231.546084 0.445E-03 0.793851 0.274E-02 0.029101 0.798E-04 26.7975 + 57 -231.546091 0.404E-03 0.793683 0.248E-02 0.029110 0.727E-04 27.8165 + 62 -231.546072 0.378E-03 0.793624 0.231E-02 0.029102 0.684E-04 29.0078 + 68 -231.546296 0.371E-03 0.795187 0.226E-02 0.029137 0.684E-04 30.1182 + 72 -231.546236 0.347E-03 0.794894 0.213E-02 0.029125 0.630E-04 31.1497 + 78 -231.546378 0.325E-03 0.795842 0.202E-02 0.029147 0.588E-04 33.0341 + 84 -231.546352 0.310E-03 0.795732 0.192E-02 0.029140 0.564E-04 34.0951 + 87 -231.546292 0.306E-03 0.795350 0.189E-02 0.029129 0.555E-04 35.4034 + 96 -231.546277 0.305E-03 0.795266 0.190E-02 0.029126 0.542E-04 36.7750 + 100 -231.546287 0.301E-03 0.795482 0.187E-02 0.029124 0.537E-04 37.8516 + 109 -231.546294 0.284E-03 0.795500 0.177E-02 0.029126 0.505E-04 38.9687 + 111 -231.546305 0.281E-03 0.795601 0.175E-02 0.029126 0.502E-04 40.5404 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.911615481116503E-002 + ------- + +.. >>>>> [ RES MEM : 5.011280 GB ] [ VIRT MEM : 15.755440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 277.290949 s ] [ CPU TIME: 24607.407976 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.011280 GB ] [ VIRT MEM : 15.755440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 277.297635 s ] [ CPU TIME: 24608.263299 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8240697250117026 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.39781061 +# PT2 -0.14842552 0.00026128 +# rPT2 -0.14422621 0.00025389 +# +# E+PT2 -231.54623614 0.00026128 +# E+rPT2 -231.54203683 0.00025389 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.751115045424054E-003 + E = -231.397810614215 + Variance = 0.795130518800221 +/- 1.610041083381524E-003 + PT norm = 0.170634565112597 +/- 1.387269670148099E-004 + PT2 = -0.148425524592458 +/- 2.612835491933732E-004 + rPT2 = -0.144226211879545 +/- 2.538912133211209E-004 + E+PT2 = -231.546236138808 +/- 2.612835491933732E-004 + E+rPT2 = -231.542036826095 +/- 2.538912133211209E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.291159860216 + Vee = 278.855255100847 + Vecp = 0.000000000000000E+000 + T = 231.158275680160 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1611 -231.57655014 + -0.1901 -231.57874170 + -0.2347 -231.57438538 + -0.2888 -231.57369258 + -0.3461 -231.57455584 + -0.4036 -231.57503325 + -0.4583 -231.57479489 + =========== =================== + +* Number of unique alpha determinants 73551 +* Number of unique beta determinants 73558 + +.. >>>>> [ RES MEM : 5.122467 GB ] [ VIRT MEM : 15.887714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 282.654701 s ] [ CPU TIME: 24972.067067 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.304213400930166 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3978106142 0.003751 0.320E-02 + 1 -231.4105698547 0.003636 0.194E-03 + 2 -231.4109910638 0.003802 0.207E-04 + 3 -231.4110503305 0.003922 0.261E-05 + 4 -231.4110571910 0.003950 0.273E-06 + 5 -231.4110578849 0.003960 0.257E-07 + 6 -231.4110579557 0.003964 0.254E-08 + 7 -231.4110579625 0.003965 0.245E-09 + 8 -231.4110579631 0.003965 0.200E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.667030 GB ] [ VIRT MEM : 16.668987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 292.444091 s ] [ CPU TIME: 26219.962549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.061642 GB ] [ VIRT MEM : 15.809601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 292.494029 s ] [ CPU TIME: 26226.353443 s ] <<<<< .. + +* Energy of state 1 -231.4110579630933 +* S^2 of state 1 0.3965033424055030E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.051823 GB ] [ VIRT MEM : 15.799118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 300.603795 s ] [ CPU TIME: 26433.664550 s ] <<<<< .. + +* Number of generators 655352 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.948154 GB ] [ VIRT MEM : 15.666248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 300.815020 s ] [ CPU TIME: 26456.634024 s ] <<<<< .. + +* Number of selectors 655352 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -231.4110579630933 + +.. >>>>> [ RES MEM : 4.991169 GB ] [ VIRT MEM : 15.714935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.011454 s ] [ CPU TIME: 26481.776746 s ] <<<<< .. + +* Number of generators 655352 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.991169 GB ] [ VIRT MEM : 15.714935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.020117 s ] [ CPU TIME: 26482.886189 s ] <<<<< .. + +* Number of selectors 655352 +* pt2_n_tasks_max 66 +* Number of tasks 894619 +* Number of fragmented tasks 25423 +* Number of threads for PT2 128 +* Memory (Gb) 12.58823360890150 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.548766 0.335E-02 0.755466 0.205E-01 0.026204 0.552E-03 9.9057 + 4 -231.549538 0.240E-02 0.760200 0.147E-01 0.026336 0.398E-03 14.0597 + 5 -231.548759 0.208E-02 0.755324 0.129E-01 0.026218 0.336E-03 16.2300 + 6 -231.548342 0.173E-02 0.751921 0.110E-01 0.026181 0.273E-03 19.3421 + 8 -231.548588 0.143E-02 0.755339 0.895E-02 0.026144 0.248E-03 24.5791 + 9 -231.548447 0.126E-02 0.754633 0.789E-02 0.026121 0.219E-03 26.1098 + 11 -231.548803 0.115E-02 0.759001 0.723E-02 0.026121 0.216E-03 27.7703 + 12 -231.549084 0.108E-02 0.760701 0.694E-02 0.026175 0.194E-03 30.0514 + 13 -231.548899 0.101E-02 0.759535 0.648E-02 0.026146 0.180E-03 32.4516 + 14 -231.549129 0.960E-03 0.759735 0.600E-02 0.026222 0.184E-03 33.7833 + 15 -231.548968 0.907E-03 0.758871 0.564E-02 0.026199 0.172E-03 37.6977 + 18 -231.548837 0.758E-03 0.757150 0.474E-02 0.026209 0.144E-03 39.6440 + 19 -231.548637 0.744E-03 0.756044 0.462E-02 0.026171 0.141E-03 43.0264 + 22 -231.548672 0.648E-03 0.756643 0.409E-02 0.026171 0.122E-03 46.7101 + 23 -231.548542 0.629E-03 0.756188 0.390E-02 0.026139 0.121E-03 48.0524 + 25 -231.548424 0.588E-03 0.755629 0.361E-02 0.026112 0.114E-03 50.3352 + 27 -231.548316 0.551E-03 0.754882 0.338E-02 0.026097 0.106E-03 53.2464 + 28 -231.548315 0.523E-03 0.754722 0.327E-02 0.026105 0.972E-04 55.7377 + 29 -231.548213 0.515E-03 0.754143 0.321E-02 0.026087 0.956E-04 58.0279 + 32 -231.547988 0.497E-03 0.752520 0.313E-02 0.026057 0.915E-04 61.5774 + 34 -231.547925 0.479E-03 0.752212 0.304E-02 0.026043 0.870E-04 65.8973 + 35 -231.547937 0.465E-03 0.752305 0.295E-02 0.026045 0.845E-04 67.9026 + 38 -231.548122 0.485E-03 0.753392 0.294E-02 0.026074 0.907E-04 69.6405 + 40 -231.548054 0.462E-03 0.752966 0.281E-02 0.026064 0.864E-04 71.6160 + 41 -231.548054 0.451E-03 0.752844 0.274E-02 0.026069 0.843E-04 73.5944 + 42 -231.548082 0.441E-03 0.752918 0.267E-02 0.026075 0.826E-04 74.6895 + 43 -231.548071 0.430E-03 0.752824 0.261E-02 0.026074 0.806E-04 76.9391 + 45 -231.547983 0.410E-03 0.752388 0.246E-02 0.026058 0.779E-04 78.2405 + 47 -231.548159 0.421E-03 0.753275 0.248E-02 0.026094 0.807E-04 81.4230 + 48 -231.548144 0.413E-03 0.753101 0.244E-02 0.026094 0.790E-04 84.6670 + 50 -231.548128 0.396E-03 0.752935 0.234E-02 0.026093 0.758E-04 86.0552 + 51 -231.548167 0.390E-03 0.753128 0.228E-02 0.026101 0.760E-04 88.0486 + 55 -231.548172 0.379E-03 0.753276 0.225E-02 0.026100 0.723E-04 90.2096 + 58 -231.548164 0.358E-03 0.752987 0.211E-02 0.026108 0.695E-04 92.4075 + 61 -231.548285 0.351E-03 0.753540 0.206E-02 0.026135 0.684E-04 94.1969 + 63 -231.548268 0.340E-03 0.753397 0.200E-02 0.026134 0.663E-04 97.2074 + 69 -231.548190 0.336E-03 0.752749 0.195E-02 0.026126 0.658E-04 98.8192 + 71 -231.548191 0.342E-03 0.752854 0.201E-02 0.026123 0.658E-04 100.7213 + 72 -231.548165 0.338E-03 0.752695 0.198E-02 0.026118 0.651E-04 101.8240 + 73 -231.548200 0.335E-03 0.752998 0.198E-02 0.026121 0.642E-04 103.4212 + 75 -231.548126 0.327E-03 0.752367 0.195E-02 0.026116 0.619E-04 106.0648 + 77 -231.548151 0.324E-03 0.752458 0.192E-02 0.026122 0.616E-04 107.3195 + 78 -231.548136 0.321E-03 0.752543 0.190E-02 0.026114 0.613E-04 108.4795 + 81 -231.548187 0.317E-03 0.752860 0.190E-02 0.026123 0.601E-04 111.4054 + 82 -231.548198 0.313E-03 0.752859 0.188E-02 0.026127 0.594E-04 113.0965 + 86 -231.548258 0.304E-03 0.753409 0.182E-02 0.026130 0.576E-04 116.1066 + 91 -231.548316 0.299E-03 0.753642 0.176E-02 0.026144 0.576E-04 120.1395 + 95 -231.548342 0.292E-03 0.753773 0.172E-02 0.026150 0.561E-04 121.4526 + 98 -231.548292 0.287E-03 0.753585 0.168E-02 0.026138 0.555E-04 123.8221 + 101 -231.548253 0.280E-03 0.753284 0.164E-02 0.026133 0.540E-04 124.9205 + 103 -231.548267 0.277E-03 0.753375 0.162E-02 0.026135 0.535E-04 125.9353 + 104 -231.548295 0.275E-03 0.753596 0.162E-02 0.026138 0.531E-04 129.8793 + 109 -231.548268 0.264E-03 0.753484 0.155E-02 0.026132 0.508E-04 130.9312 + 110 -231.548274 0.261E-03 0.753544 0.154E-02 0.026132 0.504E-04 133.6948 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.612126076554426E-002 + ------- + +.. >>>>> [ RES MEM : 4.184093 GB ] [ VIRT MEM : 14.946270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.840873 s ] [ CPU TIME: 43731.210402 s ] <<<<< .. + +* Number of generators 655352 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.184105 GB ] [ VIRT MEM : 14.946499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.856430 s ] [ CPU TIME: 43733.200064 s ] <<<<< .. + +* Number of selectors 655352 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8374728098526000 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41105796 +# PT2 -0.13716880 0.00024632 +# rPT2 -0.13367699 0.00024005 +# +# E+PT2 -231.54822677 0.00024632 +# E+rPT2 -231.54473495 0.00024005 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.965033424055030E-003 + E = -231.411057963093 + Variance = 0.753338259822501 +/- 1.457506613767455E-003 + PT norm = 0.161620731236881 +/- 1.464886922695343E-004 + PT2 = -0.137168802351941 +/- 2.463243474616859E-004 + rPT2 = -0.133676990816471 +/- 2.400538385472240E-004 + E+PT2 = -231.548226765445 +/- 2.463243474616859E-004 + E+rPT2 = -231.544734953910 +/- 2.400538385472240E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.292289311279 + Vee = 278.822283266605 + Vecp = 0.000000000000000E+000 + T = 231.179129616586 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1442 -231.57892493 + -0.1611 -231.57744699 + -0.1901 -231.57857026 + -0.2347 -231.57516900 + -0.2888 -231.57432485 + -0.3461 -231.57488654 + -0.4036 -231.57522594 + =========== =================== + +* Number of unique alpha determinants 121682 +* Number of unique beta determinants 121707 + +.. >>>>> [ RES MEM : 4.244312 GB ] [ VIRT MEM : 15.112518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 447.050972 s ] [ CPU TIME: 44344.901094 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.474913075566292 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4110579631 0.003965 0.249E-02 + 1 -231.4213811172 0.004308 0.237E-03 + 2 -231.4216812362 0.004434 0.225E-04 + 3 -231.4217430498 0.004568 0.360E-05 + 4 -231.4217527485 0.004614 0.465E-06 + 5 -231.4217540138 0.004622 0.541E-07 + 6 -231.4217541560 0.004628 0.592E-08 + 7 -231.4217541721 0.004631 0.818E-09 + 8 -231.4217541743 0.004632 0.109E-09 + 9 -231.4217541746 0.004633 0.107E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.772163 GB ] [ VIRT MEM : 17.115929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.833217 s ] [ CPU TIME: 47214.269586 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.502598 GB ] [ VIRT MEM : 15.397167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.926835 s ] [ CPU TIME: 47226.254896 s ] <<<<< .. + +* Energy of state 1 -231.4217541745891 +* S^2 of state 1 0.4632780169579145E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.283470 GB ] [ VIRT MEM : 15.153072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 480.334741 s ] [ CPU TIME: 47400.455938 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.117142 GB ] [ VIRT MEM : 14.963783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 480.771272 s ] [ CPU TIME: 47456.329771 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -231.4217541745891 + +.. >>>>> [ RES MEM : 4.304142 GB ] [ VIRT MEM : 15.165627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.182319 s ] [ CPU TIME: 47508.945894 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.314026 GB ] [ VIRT MEM : 15.176373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.202047 s ] [ CPU TIME: 47511.470590 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* Number of tasks 1704023 +* Number of fragmented tasks 27001 +* Number of threads for PT2 128 +* Memory (Gb) 25.16407060168683 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.551442 0.115E-02 0.733857 0.509E-02 0.023944 0.359E-03 44.5105 + 4 -231.551725 0.834E-03 0.735314 0.377E-02 0.023985 0.245E-03 56.7587 + 5 -231.551745 0.706E-03 0.733452 0.408E-02 0.024041 0.204E-03 67.6067 + 6 -231.551412 0.668E-03 0.730355 0.463E-02 0.024016 0.167E-03 79.8867 + 7 -231.550624 0.103E-02 0.725221 0.680E-02 0.023887 0.199E-03 90.3657 + 8 -231.550473 0.897E-03 0.722583 0.646E-02 0.023915 0.174E-03 101.8667 + 9 -231.550020 0.916E-03 0.720318 0.613E-02 0.023819 0.182E-03 113.2445 + 10 -231.550319 0.872E-03 0.721693 0.565E-02 0.023879 0.174E-03 117.6551 + 11 -231.550482 0.803E-03 0.722469 0.514E-02 0.023916 0.156E-03 121.9947 + 12 -231.550062 0.848E-03 0.719846 0.539E-02 0.023850 0.158E-03 132.5934 + 13 -231.550162 0.785E-03 0.721179 0.513E-02 0.023840 0.145E-03 139.0624 + 14 -231.550190 0.727E-03 0.720736 0.477E-02 0.023868 0.137E-03 150.8052 + 15 -231.550052 0.690E-03 0.719367 0.465E-02 0.023858 0.128E-03 159.5291 + 17 -231.550089 0.621E-03 0.719628 0.418E-02 0.023863 0.114E-03 167.3724 + 18 -231.550038 0.587E-03 0.719311 0.395E-02 0.023854 0.108E-03 171.7305 + 19 -231.549841 0.590E-03 0.717763 0.405E-02 0.023828 0.106E-03 181.4020 + 20 -231.549820 0.560E-03 0.717933 0.384E-02 0.023814 0.101E-03 192.7228 + 21 -231.549982 0.557E-03 0.718890 0.378E-02 0.023842 0.100E-03 195.0228 + 22 -231.550067 0.538E-03 0.719098 0.364E-02 0.023869 0.977E-04 201.0387 + 23 -231.550093 0.514E-03 0.719210 0.347E-02 0.023876 0.935E-04 207.1170 + 24 -231.550205 0.505E-03 0.719919 0.340E-02 0.023891 0.909E-04 214.3188 + 25 -231.550379 0.515E-03 0.720607 0.333E-02 0.023935 0.977E-04 219.9019 + 27 -231.550454 0.480E-03 0.721101 0.310E-02 0.023948 0.918E-04 230.9077 + 28 -231.550468 0.476E-03 0.721337 0.300E-02 0.023944 0.927E-04 241.1710 + 29 -231.550556 0.467E-03 0.722120 0.300E-02 0.023954 0.899E-04 250.1650 + 30 -231.550507 0.454E-03 0.722204 0.290E-02 0.023936 0.886E-04 261.6511 + 32 -231.550327 0.447E-03 0.721235 0.282E-02 0.023901 0.873E-04 274.6247 + 33 -231.550357 0.449E-03 0.721422 0.280E-02 0.023904 0.881E-04 275.7682 + 34 -231.550467 0.450E-03 0.721922 0.276E-02 0.023927 0.886E-04 285.8978 + 35 -231.550454 0.437E-03 0.721734 0.268E-02 0.023929 0.861E-04 290.7203 + 36 -231.550514 0.424E-03 0.721873 0.261E-02 0.023946 0.836E-04 296.1327 + 37 -231.550542 0.413E-03 0.722028 0.254E-02 0.023954 0.816E-04 300.2653 + 38 -231.550535 0.402E-03 0.722288 0.249E-02 0.023945 0.800E-04 304.7887 + 39 -231.550602 0.397E-03 0.722810 0.248E-02 0.023953 0.783E-04 307.2876 + 40 -231.550477 0.407E-03 0.722157 0.250E-02 0.023927 0.805E-04 310.6547 + 41 -231.550447 0.398E-03 0.721967 0.245E-02 0.023922 0.786E-04 317.9548 + 42 -231.550442 0.388E-03 0.721990 0.239E-02 0.023918 0.768E-04 326.5977 + 43 -231.550398 0.386E-03 0.721522 0.238E-02 0.023917 0.758E-04 337.6728 + 45 -231.550464 0.403E-03 0.721991 0.256E-02 0.023925 0.761E-04 342.6566 + 46 -231.550362 0.408E-03 0.721484 0.255E-02 0.023905 0.771E-04 343.7785 + 47 -231.550334 0.405E-03 0.721406 0.254E-02 0.023899 0.768E-04 354.6442 + 48 -231.550269 0.402E-03 0.720877 0.255E-02 0.023893 0.754E-04 357.4378 + 49 -231.550306 0.395E-03 0.721125 0.251E-02 0.023897 0.740E-04 361.3815 + 50 -231.550392 0.397E-03 0.721768 0.254E-02 0.023910 0.735E-04 370.9911 + 51 -231.550389 0.389E-03 0.721738 0.249E-02 0.023909 0.721E-04 373.7180 + 52 -231.550292 0.395E-03 0.721167 0.253E-02 0.023893 0.726E-04 378.7325 + 54 -231.550390 0.387E-03 0.721663 0.246E-02 0.023914 0.714E-04 383.8810 + 55 -231.550428 0.381E-03 0.721683 0.241E-02 0.023928 0.715E-04 389.3433 + 58 -231.550604 0.391E-03 0.722676 0.242E-02 0.023960 0.731E-04 394.8073 + 60 -231.550530 0.382E-03 0.722253 0.236E-02 0.023947 0.716E-04 399.9390 + 61 -231.550438 0.387E-03 0.721788 0.236E-02 0.023928 0.729E-04 428.9330 + 70 -231.550293 0.388E-03 0.721027 0.239E-02 0.023898 0.714E-04 429.9756 + 71 -231.550339 0.386E-03 0.721166 0.236E-02 0.023910 0.714E-04 435.5822 + 72 -231.550328 0.377E-03 0.721127 0.233E-02 0.023906 0.687E-04 437.4858 + 73 -231.550350 0.373E-03 0.721311 0.231E-02 0.023909 0.678E-04 441.5385 + 74 -231.550298 0.371E-03 0.720938 0.231E-02 0.023901 0.674E-04 449.4350 + 76 -231.550250 0.363E-03 0.720634 0.226E-02 0.023895 0.658E-04 451.4474 + 77 -231.550184 0.364E-03 0.720202 0.227E-02 0.023884 0.658E-04 458.8109 + 78 -231.550173 0.360E-03 0.720115 0.224E-02 0.023883 0.650E-04 461.1662 + 80 -231.550288 0.360E-03 0.720570 0.222E-02 0.023909 0.658E-04 472.1744 + 82 -231.550267 0.359E-03 0.720480 0.221E-02 0.023905 0.649E-04 474.5440 + 83 -231.550301 0.357E-03 0.720813 0.221E-02 0.023907 0.642E-04 476.2224 + 84 -231.550280 0.353E-03 0.720848 0.218E-02 0.023899 0.639E-04 480.4909 + 86 -231.550328 0.353E-03 0.721139 0.215E-02 0.023908 0.649E-04 485.9265 + 87 -231.550347 0.350E-03 0.721258 0.213E-02 0.023911 0.642E-04 490.3911 + 89 -231.550404 0.347E-03 0.721543 0.211E-02 0.023923 0.636E-04 494.3609 + 91 -231.550490 0.346E-03 0.722041 0.210E-02 0.023937 0.637E-04 503.5540 + 92 -231.550496 0.343E-03 0.722099 0.210E-02 0.023938 0.627E-04 506.2124 + 93 -231.550530 0.341E-03 0.722262 0.208E-02 0.023945 0.624E-04 509.0536 + 95 -231.550588 0.337E-03 0.722611 0.207E-02 0.023954 0.615E-04 513.1319 + 96 -231.550616 0.335E-03 0.722705 0.205E-02 0.023962 0.613E-04 518.0593 + 100 -231.550480 0.322E-03 0.721922 0.198E-02 0.023938 0.587E-04 522.2961 + 101 -231.550445 0.321E-03 0.721751 0.197E-02 0.023930 0.586E-04 523.8597 + 103 -231.550371 0.319E-03 0.721273 0.196E-02 0.023918 0.581E-04 529.4091 + 104 -231.550368 0.316E-03 0.721322 0.194E-02 0.023916 0.576E-04 536.1288 + 105 -231.550384 0.313E-03 0.721396 0.192E-02 0.023919 0.571E-04 539.5118 + 107 -231.550331 0.314E-03 0.720951 0.194E-02 0.023913 0.568E-04 544.7163 + 110 -231.550444 0.314E-03 0.721678 0.194E-02 0.023932 0.569E-04 548.6638 + 112 -231.550443 0.310E-03 0.721719 0.192E-02 0.023930 0.560E-04 553.5517 + 114 -231.550472 0.305E-03 0.721924 0.189E-02 0.023934 0.551E-04 560.9029 + 115 -231.550478 0.302E-03 0.721986 0.187E-02 0.023934 0.547E-04 565.3970 + 119 -231.550437 0.298E-03 0.721529 0.185E-02 0.023933 0.539E-04 566.6760 + 120 -231.550474 0.298E-03 0.721681 0.184E-02 0.023942 0.542E-04 572.1153 + 121 -231.550473 0.296E-03 0.721654 0.182E-02 0.023943 0.537E-04 573.8081 + 122 -231.550476 0.293E-03 0.721714 0.181E-02 0.023941 0.533E-04 575.6028 + 123 -231.550508 0.293E-03 0.721792 0.180E-02 0.023950 0.536E-04 580.6272 + 124 -231.550508 0.289E-03 0.721863 0.176E-02 0.023948 0.535E-04 586.9130 + 125 -231.550539 0.288E-03 0.722119 0.176E-02 0.023951 0.531E-04 590.0626 + 126 -231.550606 0.294E-03 0.722454 0.178E-02 0.023964 0.544E-04 596.5693 + 128 -231.550540 0.293E-03 0.722029 0.178E-02 0.023954 0.541E-04 600.5110 + 129 -231.550572 0.292E-03 0.722185 0.177E-02 0.023960 0.541E-04 605.6257 + 133 -231.550599 0.287E-03 0.722265 0.174E-02 0.023966 0.529E-04 609.8355 + 134 -231.550632 0.287E-03 0.722460 0.174E-02 0.023972 0.529E-04 611.5054 + 135 -231.550619 0.285E-03 0.722347 0.173E-02 0.023971 0.525E-04 613.7512 + 136 -231.550635 0.285E-03 0.722378 0.173E-02 0.023976 0.527E-04 617.0748 + 137 -231.550607 0.284E-03 0.722192 0.172E-02 0.023973 0.524E-04 619.9943 + 138 -231.550592 0.283E-03 0.722126 0.171E-02 0.023969 0.522E-04 624.7174 + 140 -231.550556 0.280E-03 0.722032 0.169E-02 0.023960 0.519E-04 626.9708 + 141 -231.550555 0.278E-03 0.722067 0.168E-02 0.023958 0.515E-04 628.6610 + 142 -231.550546 0.276E-03 0.722037 0.167E-02 0.023956 0.512E-04 629.9515 + 143 -231.550539 0.274E-03 0.722098 0.166E-02 0.023952 0.510E-04 636.1023 + 145 -231.550541 0.273E-03 0.722151 0.165E-02 0.023951 0.506E-04 639.2292 + 146 -231.550525 0.272E-03 0.722032 0.165E-02 0.023949 0.503E-04 643.5315 + 147 -231.550512 0.272E-03 0.721993 0.163E-02 0.023945 0.505E-04 646.2265 + 148 -231.550522 0.270E-03 0.722073 0.162E-02 0.023946 0.501E-04 650.1867 + 150 -231.550515 0.268E-03 0.722004 0.161E-02 0.023945 0.497E-04 651.7057 + 151 -231.550516 0.266E-03 0.722036 0.160E-02 0.023945 0.494E-04 654.4268 + 152 -231.550522 0.265E-03 0.722073 0.159E-02 0.023946 0.491E-04 657.4861 + 153 -231.550556 0.265E-03 0.722316 0.160E-02 0.023951 0.490E-04 660.2864 + 154 -231.550595 0.266E-03 0.722503 0.160E-02 0.023959 0.493E-04 663.2382 + 155 -231.550590 0.265E-03 0.722515 0.159E-02 0.023956 0.490E-04 667.8306 + 156 -231.550594 0.259E-03 0.722742 0.155E-02 0.023949 0.481E-04 669.3734 + 157 -231.550594 0.257E-03 0.722765 0.154E-02 0.023949 0.478E-04 672.0482 + 158 -231.550613 0.256E-03 0.722893 0.154E-02 0.023951 0.476E-04 674.7704 + 160 -231.550601 0.253E-03 0.722820 0.152E-02 0.023949 0.470E-04 676.5896 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.395268231243670E-002 + ------- + +.. >>>>> [ RES MEM : 5.107666 GB ] [ VIRT MEM : 16.005505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.591119 s ] [ CPU TIME: 134233.907072 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.039272 GB ] [ VIRT MEM : 15.912720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.629530 s ] [ CPU TIME: 134238.821513 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8475208245416194 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.42175417 +# PT2 -0.12886456 0.00025244 +# rPT2 -0.12585011 0.00024653 +# +# E+PT2 -231.55061874 0.00025244 +# E+rPT2 -231.54760429 0.00024653 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.632780169579145E-003 + E = -231.421754174589 + Variance = 0.722916404539237 +/- 1.513721576469792E-003 + PT norm = 0.154766541320909 +/- 1.513273334140450E-004 + PT2 = -0.128864560428801 +/- 2.524368528241675E-004 + rPT2 = -0.125850112661242 +/- 2.465317559929414E-004 + E+PT2 = -231.550618735018 +/- 2.524368528241675E-004 + E+rPT2 = -231.547604287250 +/- 2.465317559929414E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.299516124337 + Vee = 278.797642070243 + Vecp = 0.000000000000000E+000 + T = 231.200301414510 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1337 -231.59374094 + -0.1442 -231.58520986 + -0.1611 -231.58078465 + -0.1901 -231.57998978 + -0.2347 -231.57649994 + -0.2888 -231.57533217 + -0.3461 -231.57558003 + =========== =================== + +* Number of unique alpha determinants 196052 +* Number of unique beta determinants 196160 + +.. >>>>> [ RES MEM : 4.095249 GB ] [ VIRT MEM : 15.398434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1172.124828 s ] [ CPU TIME: 135113.109225 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.701649460941553 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4217541746 0.004633 0.226E-02 + 1 -231.4315357616 0.005133 0.215E-03 + 2 -231.4317642545 0.005244 0.194E-04 + 3 -231.4318144818 0.005389 0.247E-05 + 4 -231.4318217596 0.005439 0.423E-06 + 5 -231.4318229233 0.005449 0.702E-07 + 6 -231.4318231001 0.005453 0.922E-08 + 7 -231.4318231258 0.005456 0.140E-08 + 8 -231.4318231297 0.005457 0.199E-09 + 9 -231.4318231302 0.005457 0.234E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.714169 GB ] [ VIRT MEM : 18.892063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1223.765332 s ] [ CPU TIME: 140906.775327 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.096935 GB ] [ VIRT MEM : 15.368610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1224.007329 s ] [ CPU TIME: 140926.617551 s ] <<<<< .. + +* Energy of state 1 -231.4318231302197 +* S^2 of state 1 0.5457194337907563E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.080708 GB ] [ VIRT MEM : 15.368610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1239.458298 s ] [ CPU TIME: 141132.241109 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.141933 GB ] [ VIRT MEM : 15.435383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1240.166260 s ] [ CPU TIME: 141212.160534 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -231.4318231302197 + +.. >>>>> [ RES MEM : 4.472298 GB ] [ VIRT MEM : 15.796543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1240.935732 s ] [ CPU TIME: 141309.409323 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.472298 GB ] [ VIRT MEM : 15.796543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1240.973398 s ] [ CPU TIME: 141314.229316 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 +* Number of tasks 3290048 +* Number of fragmented tasks 28256 +* Number of threads for PT2 128 +* Memory (Gb) 50.31567802790553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.553812 0.428E-02 0.696245 0.284E-01 0.022212 0.670E-03 138.5929 + 4 -231.554348 0.293E-02 0.703298 0.205E-01 0.022196 0.450E-03 170.3714 + 5 -231.554509 0.219E-02 0.705697 0.155E-01 0.022166 0.336E-03 206.6600 + 6 -231.553943 0.186E-02 0.701350 0.133E-01 0.022108 0.277E-03 241.7912 + 7 -231.552622 0.208E-02 0.693945 0.136E-01 0.021865 0.344E-03 272.8827 + 8 -231.552907 0.180E-02 0.695271 0.116E-01 0.021928 0.300E-03 307.0417 + 9 -231.552836 0.158E-02 0.695630 0.102E-01 0.021891 0.266E-03 341.3535 + 10 -231.552882 0.141E-02 0.696033 0.912E-02 0.021888 0.237E-03 355.6759 + 11 -231.553158 0.130E-02 0.697594 0.838E-02 0.021940 0.220E-03 372.3718 + 12 -231.552993 0.118E-02 0.696768 0.766E-02 0.021908 0.199E-03 394.3661 + 13 -231.553180 0.110E-02 0.697227 0.704E-02 0.021964 0.192E-03 415.7459 + 14 -231.553552 0.109E-02 0.699128 0.679E-02 0.022037 0.192E-03 443.2353 + 15 -231.553231 0.106E-02 0.696910 0.671E-02 0.021991 0.185E-03 468.8736 + 16 -231.553582 0.105E-02 0.699036 0.663E-02 0.022051 0.183E-03 475.2002 + 17 -231.553552 0.989E-03 0.699064 0.622E-02 0.022042 0.172E-03 482.7796 + 18 -231.553790 0.956E-03 0.701182 0.621E-02 0.022063 0.162E-03 506.7849 + 19 -231.553734 0.905E-03 0.700678 0.589E-02 0.022059 0.153E-03 538.0661 + 20 -231.553547 0.879E-03 0.699331 0.575E-02 0.022032 0.148E-03 571.0194 + 21 -231.553230 0.895E-03 0.698045 0.561E-02 0.021960 0.159E-03 576.6298 + 22 -231.553369 0.864E-03 0.699185 0.547E-02 0.021974 0.152E-03 595.9310 + 23 -231.553051 0.885E-03 0.696770 0.577E-02 0.021934 0.151E-03 608.7137 + 24 -231.553086 0.849E-03 0.696795 0.551E-02 0.021946 0.145E-03 631.7542 + 25 -231.552778 0.872E-03 0.694314 0.585E-02 0.021912 0.143E-03 643.0519 + 26 -231.552541 0.871E-03 0.692564 0.589E-02 0.021881 0.141E-03 647.4714 + 27 -231.552497 0.839E-03 0.691933 0.570E-02 0.021885 0.136E-03 674.6356 + 28 -231.552669 0.826E-03 0.692914 0.558E-02 0.021916 0.134E-03 707.6536 + 29 -231.552538 0.808E-03 0.692270 0.542E-02 0.021890 0.132E-03 734.5517 + 30 -231.552457 0.782E-03 0.691553 0.525E-02 0.021883 0.128E-03 762.0868 + 31 -231.552552 0.762E-03 0.691973 0.509E-02 0.021906 0.126E-03 770.4698 + 32 -231.552549 0.738E-03 0.692025 0.493E-02 0.021906 0.122E-03 797.6922 + 33 -231.552414 0.728E-03 0.691403 0.482E-02 0.021879 0.121E-03 807.2603 + 34 -231.552583 0.727E-03 0.692163 0.474E-02 0.021914 0.122E-03 836.4259 + 35 -231.552663 0.711E-03 0.692296 0.461E-02 0.021940 0.121E-03 848.2452 + 36 -231.552566 0.698E-03 0.691833 0.450E-02 0.021920 0.120E-03 862.7680 + 37 -231.552671 0.692E-03 0.692414 0.446E-02 0.021941 0.119E-03 871.7955 + 38 -231.552646 0.674E-03 0.692125 0.435E-02 0.021941 0.115E-03 881.0338 + 39 -231.552683 0.657E-03 0.692518 0.425E-02 0.021941 0.112E-03 887.0698 + 40 -231.552661 0.641E-03 0.692339 0.415E-02 0.021940 0.109E-03 903.5086 + 41 -231.552664 0.625E-03 0.692187 0.405E-02 0.021945 0.107E-03 928.3293 + 42 -231.552662 0.612E-03 0.692591 0.399E-02 0.021931 0.104E-03 959.8207 + 43 -231.552694 0.598E-03 0.692606 0.390E-02 0.021941 0.103E-03 981.6523 + 44 -231.552693 0.585E-03 0.692530 0.381E-02 0.021943 0.100E-03 987.7491 + 45 -231.552620 0.576E-03 0.692052 0.375E-02 0.021932 0.985E-04 996.5860 + 46 -231.552732 0.575E-03 0.692305 0.369E-02 0.021964 0.101E-03 1000.5068 + 47 -231.552595 0.580E-03 0.691453 0.371E-02 0.021942 0.101E-03 1027.1435 + 48 -231.552527 0.571E-03 0.690915 0.367E-02 0.021935 0.994E-04 1035.4534 + 49 -231.552421 0.562E-03 0.690468 0.359E-02 0.021909 0.985E-04 1047.9339 + 50 -231.552398 0.551E-03 0.690166 0.353E-02 0.021911 0.966E-04 1068.6960 + 51 -231.552522 0.554E-03 0.691036 0.357E-02 0.021929 0.964E-04 1080.3816 + 52 -231.552413 0.554E-03 0.690482 0.354E-02 0.021908 0.969E-04 1091.5111 + 53 -231.552433 0.544E-03 0.690494 0.347E-02 0.021914 0.952E-04 1096.3289 + 54 -231.552591 0.556E-03 0.691690 0.361E-02 0.021934 0.956E-04 1108.7785 + 55 -231.552560 0.552E-03 0.691684 0.358E-02 0.021921 0.947E-04 1121.8726 + 56 -231.552675 0.554E-03 0.692354 0.358E-02 0.021941 0.951E-04 1124.3731 + 57 -231.552663 0.544E-03 0.692281 0.352E-02 0.021938 0.935E-04 1127.5700 + 58 -231.552659 0.535E-03 0.692226 0.346E-02 0.021938 0.919E-04 1141.4280 + 59 -231.552735 0.531E-03 0.692563 0.341E-02 0.021954 0.917E-04 1143.2540 + 60 -231.552671 0.526E-03 0.692147 0.338E-02 0.021943 0.908E-04 1156.7863 + 61 -231.552596 0.524E-03 0.691761 0.337E-02 0.021928 0.899E-04 1164.6711 + 62 -231.552722 0.530E-03 0.692480 0.340E-02 0.021951 0.913E-04 1170.3745 + 63 -231.552736 0.522E-03 0.692525 0.334E-02 0.021955 0.899E-04 1187.2430 + 64 -231.552595 0.533E-03 0.691615 0.341E-02 0.021933 0.911E-04 1193.8044 + 65 -231.552575 0.525E-03 0.691285 0.338E-02 0.021936 0.897E-04 1195.2080 + 67 -231.552543 0.510E-03 0.691034 0.328E-02 0.021932 0.872E-04 1206.9131 + 68 -231.552585 0.504E-03 0.691314 0.325E-02 0.021938 0.861E-04 1217.1462 + 69 -231.552555 0.498E-03 0.691238 0.320E-02 0.021931 0.851E-04 1230.0128 + 70 -231.552518 0.493E-03 0.690940 0.317E-02 0.021926 0.840E-04 1232.3025 + 71 -231.552486 0.487E-03 0.690844 0.312E-02 0.021918 0.832E-04 1254.5685 + 73 -231.552449 0.474E-03 0.690697 0.304E-02 0.021909 0.812E-04 1257.9503 + 74 -231.552404 0.470E-03 0.690450 0.301E-02 0.021900 0.806E-04 1281.2865 + 75 -231.552393 0.464E-03 0.690394 0.297E-02 0.021898 0.795E-04 1283.6334 + 76 -231.552449 0.461E-03 0.690774 0.296E-02 0.021907 0.790E-04 1290.9329 + 77 -231.552556 0.467E-03 0.691308 0.297E-02 0.021928 0.808E-04 1311.7596 + 78 -231.552573 0.462E-03 0.691494 0.294E-02 0.021929 0.798E-04 1322.0801 + 79 -231.552593 0.456E-03 0.691720 0.291E-02 0.021928 0.787E-04 1324.4667 + 80 -231.552690 0.464E-03 0.692187 0.292E-02 0.021948 0.799E-04 1342.3871 + 81 -231.552732 0.460E-03 0.692434 0.290E-02 0.021955 0.792E-04 1351.4693 + 82 -231.552733 0.454E-03 0.692409 0.286E-02 0.021956 0.782E-04 1361.2106 + 84 -231.552692 0.445E-03 0.692261 0.280E-02 0.021947 0.767E-04 1374.2180 + 85 -231.552734 0.442E-03 0.692566 0.278E-02 0.021952 0.760E-04 1378.1753 + 86 -231.552704 0.438E-03 0.692299 0.276E-02 0.021950 0.752E-04 1389.4925 + 87 -231.552776 0.439E-03 0.692594 0.275E-02 0.021966 0.762E-04 1399.1401 + 88 -231.552741 0.435E-03 0.692372 0.272E-02 0.021961 0.755E-04 1400.1738 + 89 -231.552688 0.436E-03 0.692196 0.274E-02 0.021946 0.754E-04 1410.4629 + 90 -231.552678 0.431E-03 0.692215 0.270E-02 0.021942 0.747E-04 1412.4745 + 91 -231.552656 0.427E-03 0.692090 0.268E-02 0.021938 0.740E-04 1434.2555 + 92 -231.552659 0.422E-03 0.692126 0.265E-02 0.021938 0.732E-04 1437.0699 + 93 -231.552709 0.421E-03 0.692316 0.263E-02 0.021950 0.734E-04 1444.7443 + 95 -231.552737 0.413E-03 0.692600 0.259E-02 0.021951 0.719E-04 1452.9046 + 96 -231.552788 0.412E-03 0.692979 0.259E-02 0.021958 0.715E-04 1465.3794 + 97 -231.552745 0.418E-03 0.692819 0.261E-02 0.021947 0.724E-04 1473.6027 + 98 -231.552765 0.414E-03 0.692951 0.258E-02 0.021950 0.718E-04 1476.5865 + 99 -231.552735 0.411E-03 0.692788 0.256E-02 0.021944 0.712E-04 1480.0641 + 100 -231.552792 0.410E-03 0.693113 0.256E-02 0.021955 0.713E-04 1482.7271 + 101 -231.552799 0.406E-03 0.693166 0.253E-02 0.021956 0.706E-04 1486.8826 + 102 -231.552785 0.403E-03 0.693095 0.251E-02 0.021953 0.699E-04 1488.9336 + 103 -231.552761 0.399E-03 0.692919 0.249E-02 0.021950 0.693E-04 1502.8166 + 104 -231.552762 0.396E-03 0.692958 0.247E-02 0.021949 0.687E-04 1522.2854 + 105 -231.552758 0.392E-03 0.692984 0.244E-02 0.021947 0.680E-04 1532.6605 + 106 -231.552755 0.388E-03 0.692942 0.242E-02 0.021947 0.674E-04 1536.2310 + 107 -231.552703 0.388E-03 0.692655 0.241E-02 0.021938 0.674E-04 1540.4287 + 109 -231.552673 0.379E-03 0.692620 0.235E-02 0.021928 0.664E-04 1546.0943 + 110 -231.552650 0.377E-03 0.692546 0.233E-02 0.021922 0.660E-04 1555.4814 + 111 -231.552726 0.381E-03 0.692943 0.235E-02 0.021937 0.672E-04 1559.5420 + 112 -231.552776 0.381E-03 0.693197 0.234E-02 0.021948 0.675E-04 1566.6208 + 113 -231.552737 0.379E-03 0.692892 0.234E-02 0.021943 0.670E-04 1572.3235 + 114 -231.552753 0.376E-03 0.692944 0.232E-02 0.021948 0.666E-04 1579.1566 + 115 -231.552758 0.373E-03 0.692950 0.230E-02 0.021949 0.660E-04 1590.5079 + 118 -231.552851 0.376E-03 0.693549 0.231E-02 0.021964 0.664E-04 1595.3507 + 119 -231.552892 0.375E-03 0.693753 0.230E-02 0.021973 0.664E-04 1597.0758 + 120 -231.552884 0.372E-03 0.693740 0.229E-02 0.021970 0.659E-04 1610.4244 + 121 -231.552907 0.372E-03 0.694015 0.229E-02 0.021970 0.659E-04 1613.2130 + 122 -231.552873 0.370E-03 0.693798 0.228E-02 0.021964 0.656E-04 1622.0863 + 123 -231.552889 0.368E-03 0.693820 0.226E-02 0.021969 0.652E-04 1636.3348 + 124 -231.552861 0.366E-03 0.693630 0.225E-02 0.021965 0.648E-04 1650.0425 + 125 -231.552879 0.363E-03 0.693686 0.223E-02 0.021970 0.645E-04 1658.1494 + 126 -231.552890 0.360E-03 0.693782 0.222E-02 0.021970 0.640E-04 1668.0951 + 127 -231.552900 0.358E-03 0.693832 0.220E-02 0.021972 0.635E-04 1674.7279 + 128 -231.552879 0.356E-03 0.693688 0.219E-02 0.021969 0.631E-04 1681.4646 + 129 -231.552895 0.353E-03 0.693826 0.217E-02 0.021971 0.626E-04 1684.9146 + 130 -231.552904 0.351E-03 0.693853 0.216E-02 0.021973 0.622E-04 1688.8998 + 131 -231.552877 0.349E-03 0.693748 0.214E-02 0.021967 0.620E-04 1698.8861 + 132 -231.552885 0.348E-03 0.693717 0.213E-02 0.021971 0.619E-04 1708.0207 + 134 -231.552954 0.346E-03 0.694085 0.211E-02 0.021985 0.617E-04 1712.9097 + 135 -231.552925 0.345E-03 0.693932 0.210E-02 0.021979 0.615E-04 1721.1042 + 136 -231.552947 0.343E-03 0.694136 0.210E-02 0.021981 0.611E-04 1724.9918 + 137 -231.552906 0.343E-03 0.693897 0.210E-02 0.021974 0.610E-04 1737.3378 + 138 -231.552882 0.341E-03 0.693822 0.208E-02 0.021968 0.609E-04 1744.4098 + 139 -231.552890 0.339E-03 0.693879 0.207E-02 0.021969 0.605E-04 1748.3062 + 140 -231.552897 0.336E-03 0.693944 0.205E-02 0.021970 0.600E-04 1753.0037 + 141 -231.552951 0.336E-03 0.694122 0.204E-02 0.021984 0.606E-04 1756.8956 + 142 -231.552981 0.335E-03 0.694309 0.203E-02 0.021989 0.603E-04 1762.1658 + 143 -231.552987 0.333E-03 0.694389 0.202E-02 0.021989 0.599E-04 1774.1327 + 144 -231.552958 0.332E-03 0.694224 0.201E-02 0.021984 0.597E-04 1777.0407 + 145 -231.552962 0.330E-03 0.694136 0.200E-02 0.021988 0.595E-04 1778.7801 + 146 -231.552930 0.329E-03 0.693978 0.199E-02 0.021981 0.594E-04 1789.7445 + 147 -231.552923 0.327E-03 0.693988 0.198E-02 0.021979 0.590E-04 1793.2317 + 148 -231.552935 0.325E-03 0.693990 0.196E-02 0.021983 0.588E-04 1799.8884 + 149 -231.552924 0.323E-03 0.693940 0.195E-02 0.021980 0.584E-04 1803.3632 + 150 -231.552852 0.322E-03 0.693525 0.194E-02 0.021967 0.582E-04 1807.7732 + 151 -231.552830 0.321E-03 0.693428 0.193E-02 0.021963 0.580E-04 1813.0874 + 152 -231.552829 0.319E-03 0.693436 0.192E-02 0.021962 0.576E-04 1823.1369 + 153 -231.552783 0.320E-03 0.693161 0.193E-02 0.021954 0.578E-04 1830.7861 + 154 -231.552777 0.318E-03 0.693141 0.191E-02 0.021953 0.575E-04 1838.9377 + 155 -231.552756 0.316E-03 0.692988 0.191E-02 0.021950 0.572E-04 1848.3505 + 156 -231.552723 0.316E-03 0.692738 0.191E-02 0.021946 0.570E-04 1851.4931 + 157 -231.552732 0.314E-03 0.692845 0.190E-02 0.021946 0.566E-04 1858.8030 + 158 -231.552739 0.312E-03 0.692953 0.189E-02 0.021946 0.562E-04 1862.7361 + 159 -231.552699 0.313E-03 0.692777 0.189E-02 0.021937 0.565E-04 1865.8698 + 160 -231.552699 0.312E-03 0.692789 0.188E-02 0.021937 0.562E-04 1878.3662 + 162 -231.552674 0.310E-03 0.692598 0.187E-02 0.021934 0.557E-04 1879.4803 + 163 -231.552648 0.309E-03 0.692386 0.187E-02 0.021931 0.555E-04 1888.8327 + 164 -231.552616 0.309E-03 0.692206 0.187E-02 0.021925 0.554E-04 1890.9482 + 165 -231.552594 0.308E-03 0.692082 0.186E-02 0.021921 0.552E-04 1896.2820 + 166 -231.552601 0.306E-03 0.692170 0.185E-02 0.021921 0.549E-04 1901.0380 + 167 -231.552616 0.304E-03 0.692261 0.184E-02 0.021924 0.548E-04 1905.9045 + 168 -231.552615 0.302E-03 0.692234 0.183E-02 0.021924 0.544E-04 1909.0697 + 169 -231.552632 0.301E-03 0.692318 0.182E-02 0.021928 0.542E-04 1915.4897 + 170 -231.552659 0.301E-03 0.692433 0.181E-02 0.021934 0.542E-04 1926.0625 + 171 -231.552635 0.300E-03 0.692277 0.181E-02 0.021930 0.541E-04 1930.3116 + 172 -231.552605 0.300E-03 0.692067 0.181E-02 0.021926 0.539E-04 1935.6926 + 173 -231.552592 0.298E-03 0.692052 0.180E-02 0.021922 0.537E-04 1938.8852 + 174 -231.552604 0.297E-03 0.692107 0.179E-02 0.021924 0.535E-04 1944.9557 + 175 -231.552589 0.295E-03 0.692024 0.178E-02 0.021921 0.532E-04 1951.0985 + 176 -231.552567 0.294E-03 0.691918 0.177E-02 0.021917 0.531E-04 1959.8024 + 178 -231.552576 0.290E-03 0.691886 0.175E-02 0.021922 0.521E-04 1962.3320 + 179 -231.552553 0.289E-03 0.691751 0.175E-02 0.021918 0.520E-04 1964.7388 + 180 -231.552518 0.289E-03 0.691547 0.175E-02 0.021911 0.521E-04 1966.9206 + 182 -231.552570 0.289E-03 0.691775 0.174E-02 0.021923 0.522E-04 1974.9961 + 185 -231.552605 0.287E-03 0.691935 0.173E-02 0.021930 0.519E-04 1980.6144 + 186 -231.552628 0.286E-03 0.692066 0.172E-02 0.021934 0.518E-04 1981.6786 + 188 -231.552560 0.278E-03 0.691675 0.168E-02 0.021923 0.505E-04 1986.4829 + 189 -231.552601 0.280E-03 0.691932 0.169E-02 0.021929 0.506E-04 1992.1288 + 190 -231.552662 0.285E-03 0.692262 0.171E-02 0.021941 0.517E-04 1995.3481 + 191 -231.552663 0.284E-03 0.692291 0.170E-02 0.021940 0.515E-04 1999.0617 + 192 -231.552691 0.284E-03 0.692505 0.171E-02 0.021944 0.513E-04 2004.9442 + 193 -231.552692 0.282E-03 0.692510 0.170E-02 0.021944 0.510E-04 2009.2250 + 194 -231.552714 0.282E-03 0.692583 0.169E-02 0.021949 0.511E-04 2010.7863 + 195 -231.552737 0.281E-03 0.692673 0.169E-02 0.021955 0.511E-04 2013.8940 + 196 -231.552758 0.280E-03 0.692832 0.168E-02 0.021958 0.507E-04 2016.8339 + 197 -231.552784 0.280E-03 0.692999 0.168E-02 0.021962 0.506E-04 2023.5705 + 198 -231.552798 0.279E-03 0.693137 0.168E-02 0.021962 0.504E-04 2024.9792 + 201 -231.552819 0.275E-03 0.693265 0.166E-02 0.021966 0.497E-04 2029.9354 + 202 -231.552835 0.274E-03 0.693377 0.165E-02 0.021969 0.495E-04 2031.2392 + 203 -231.552851 0.273E-03 0.693479 0.165E-02 0.021971 0.493E-04 2034.5638 + 204 -231.552841 0.272E-03 0.693422 0.164E-02 0.021969 0.491E-04 2039.5222 + 206 -231.552848 0.270E-03 0.693498 0.163E-02 0.021970 0.487E-04 2041.2296 + 207 -231.552854 0.268E-03 0.693554 0.162E-02 0.021970 0.484E-04 2046.3035 + 210 -231.552786 0.267E-03 0.693091 0.162E-02 0.021961 0.481E-04 2048.7217 + 212 -231.552756 0.266E-03 0.692935 0.161E-02 0.021954 0.478E-04 2051.1272 + 213 -231.552756 0.265E-03 0.692921 0.160E-02 0.021955 0.476E-04 2060.4319 + 215 -231.552768 0.265E-03 0.693040 0.161E-02 0.021956 0.474E-04 2061.9730 + 216 -231.552801 0.265E-03 0.693242 0.161E-02 0.021961 0.475E-04 2066.8382 + 217 -231.552828 0.266E-03 0.693386 0.161E-02 0.021966 0.475E-04 2069.9045 + 218 -231.552843 0.265E-03 0.693443 0.160E-02 0.021970 0.475E-04 2075.1213 + 220 -231.552860 0.263E-03 0.693576 0.159E-02 0.021972 0.471E-04 2078.8112 + 221 -231.552851 0.262E-03 0.693518 0.159E-02 0.021971 0.469E-04 2080.8570 + 222 -231.552823 0.262E-03 0.693333 0.159E-02 0.021966 0.469E-04 2086.2900 + 223 -231.552821 0.261E-03 0.693264 0.159E-02 0.021968 0.467E-04 2087.3996 + 224 -231.552809 0.260E-03 0.693216 0.158E-02 0.021965 0.465E-04 2092.7840 + 227 -231.552827 0.260E-03 0.693411 0.158E-02 0.021964 0.464E-04 2099.9129 + 228 -231.552846 0.260E-03 0.693520 0.158E-02 0.021968 0.463E-04 2101.2022 + 229 -231.552835 0.259E-03 0.693491 0.157E-02 0.021965 0.462E-04 2106.8650 + 230 -231.552821 0.258E-03 0.693413 0.156E-02 0.021962 0.461E-04 2112.1064 + 232 -231.552780 0.258E-03 0.693167 0.156E-02 0.021955 0.460E-04 2115.7635 + 234 -231.552799 0.256E-03 0.693260 0.155E-02 0.021959 0.457E-04 2121.0807 + 235 -231.552805 0.255E-03 0.693330 0.154E-02 0.021959 0.456E-04 2126.1545 + 236 -231.552803 0.254E-03 0.693307 0.154E-02 0.021959 0.454E-04 2127.8895 + 239 -231.552787 0.248E-03 0.693111 0.149E-02 0.021959 0.444E-04 2130.5800 + 241 -231.552780 0.246E-03 0.693080 0.148E-02 0.021958 0.441E-04 2133.1637 + 242 -231.552782 0.245E-03 0.693114 0.148E-02 0.021957 0.439E-04 2138.8279 + 243 -231.552772 0.244E-03 0.693095 0.147E-02 0.021955 0.438E-04 2143.0550 + 244 -231.552797 0.244E-03 0.693247 0.147E-02 0.021959 0.438E-04 2145.9076 + 247 -231.552792 0.242E-03 0.693252 0.146E-02 0.021957 0.434E-04 2148.2006 + 248 -231.552763 0.243E-03 0.693054 0.147E-02 0.021953 0.435E-04 2154.9245 + 251 -231.552770 0.241E-03 0.693064 0.146E-02 0.021955 0.431E-04 2156.3499 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.195492907272302E-002 + ------- + +.. >>>>> [ RES MEM : 5.838390 GB ] [ VIRT MEM : 16.853752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3409.625209 s ] [ CPU TIME: 417254.233158 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.838390 GB ] [ VIRT MEM : 16.853752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3409.674032 s ] [ CPU TIME: 417259.227419 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8570540333513798 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.43182313 +# PT2 -0.12094717 0.00024074 +# rPT2 -0.11834883 0.00023557 +# +# E+PT2 -231.55277030 0.00024074 +# E+rPT2 -231.55017196 0.00023557 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.457194337907563E-003 + E = -231.431823130220 + Variance = 0.693064292210609 +/- 1.455889765028582E-003 + PT norm = 0.148171957781231 +/- 1.455280388303351E-004 + PT2 = -0.120947167973864 +/- 2.407407424490911E-004 + rPT2 = -0.118348827852522 +/- 2.355688451618201E-004 + E+PT2 = -231.552770298194 +/- 2.407407424490911E-004 + E+rPT2 = -231.550171958072 +/- 2.355688451618201E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.310963937616 + Vee = 278.777191043013 + Vecp = 0.000000000000000E+000 + T = 231.222131299389 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1259 -231.59068246 + -0.1337 -231.59219296 + -0.1442 -231.58751453 + -0.1611 -231.58316160 + -0.1901 -231.58140208 + -0.2347 -231.57780299 + -0.2888 -231.57635659 + =========== =================== + +* Number of unique alpha determinants 314331 +* Number of unique beta determinants 314407 + +.. >>>>> [ RES MEM : 5.283680 GB ] [ VIRT MEM : 17.081200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3429.820387 s ] [ CPU TIME: 419441.071087 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.994195163249969 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4318231302 0.005457 0.222E-02 + 1 -231.4418354299 0.006043 0.205E-03 + 2 -231.4420462784 0.006104 0.108E-04 + 3 -231.4420792893 0.006223 0.195E-05 + 4 -231.4420840227 0.006262 0.287E-06 + 5 -231.4420848186 0.006263 0.508E-07 + 6 -231.4420849573 0.006261 0.895E-08 + 7 -231.4420849825 0.006261 0.153E-08 + 8 -231.4420849871 0.006260 0.281E-09 + 9 -231.4420849879 0.006260 0.445E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.677517 GB ] [ VIRT MEM : 24.292831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3565.231787 s ] [ CPU TIME: 433961.562195 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.443096 GB ] [ VIRT MEM : 17.245941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3565.691886 s ] [ CPU TIME: 433977.368677 s ] <<<<< .. + +* Energy of state 1 -231.4420849879496 +* S^2 of state 1 0.6260118962988040E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.999500 GB ] [ VIRT MEM : 16.773243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3594.249705 s ] [ CPU TIME: 434361.803184 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.210209 GB ] [ VIRT MEM : 17.004410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3595.809402 s ] [ CPU TIME: 434496.894207 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -231.4420849879496 + +.. >>>>> [ RES MEM : 5.989765 GB ] [ VIRT MEM : 17.840363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3597.894311 s ] [ CPU TIME: 434751.640752 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.028786 GB ] [ VIRT MEM : 17.883335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3597.973849 s ] [ CPU TIME: 434756.157722 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 +* Number of tasks 6328941 +* Number of fragmented tasks 28939 +* Number of threads for PT2 128 +* Memory (Gb) 73.36915623258800 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds 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213 -231.554469 0.286E-03 0.656255 0.170E-02 0.019984 0.516E-04 5650.5212 + 214 -231.554482 0.285E-03 0.656340 0.169E-02 0.019986 0.514E-04 5657.4163 + 215 -231.554482 0.284E-03 0.656373 0.168E-02 0.019985 0.512E-04 5669.7447 + 216 -231.554490 0.283E-03 0.656403 0.167E-02 0.019987 0.510E-04 5679.1091 + 217 -231.554470 0.282E-03 0.656304 0.167E-02 0.019983 0.509E-04 5686.8477 + 218 -231.554459 0.281E-03 0.656234 0.166E-02 0.019981 0.507E-04 5700.8102 + 220 -231.554508 0.282E-03 0.656524 0.166E-02 0.019990 0.510E-04 5709.3684 + 221 -231.554526 0.281E-03 0.656633 0.166E-02 0.019993 0.508E-04 5716.6133 + 223 -231.554528 0.279E-03 0.656659 0.164E-02 0.019993 0.504E-04 5726.2348 + 224 -231.554531 0.277E-03 0.656729 0.164E-02 0.019992 0.502E-04 5736.7675 + 225 -231.554505 0.277E-03 0.656521 0.164E-02 0.019989 0.501E-04 5739.5195 + 226 -231.554543 0.279E-03 0.656764 0.166E-02 0.019995 0.502E-04 5745.8807 + 227 -231.554530 0.278E-03 0.656684 0.165E-02 0.019993 0.500E-04 5756.3340 + 228 -231.554509 0.277E-03 0.656563 0.165E-02 0.019989 0.499E-04 5765.9741 + 229 -231.554492 0.277E-03 0.656446 0.164E-02 0.019987 0.498E-04 5775.4339 + 230 -231.554512 0.274E-03 0.656647 0.163E-02 0.019988 0.493E-04 5785.7344 + 231 -231.554544 0.275E-03 0.656781 0.163E-02 0.019995 0.496E-04 5796.0998 + 232 -231.554521 0.275E-03 0.656653 0.163E-02 0.019991 0.495E-04 5805.0083 + 234 -231.554533 0.273E-03 0.656730 0.161E-02 0.019993 0.491E-04 5817.9003 + 235 -231.554536 0.271E-03 0.656758 0.161E-02 0.019993 0.489E-04 5825.7976 + 236 -231.554513 0.271E-03 0.656609 0.161E-02 0.019989 0.489E-04 5830.8467 + 237 -231.554492 0.271E-03 0.656506 0.160E-02 0.019985 0.488E-04 5834.4404 + 239 -231.554503 0.269E-03 0.656642 0.159E-02 0.019985 0.484E-04 5843.4552 + 240 -231.554489 0.268E-03 0.656590 0.159E-02 0.019981 0.483E-04 5846.0719 + 241 -231.554454 0.269E-03 0.656404 0.159E-02 0.019975 0.486E-04 5848.5361 + 242 -231.554439 0.268E-03 0.656328 0.159E-02 0.019972 0.485E-04 5862.5729 + 243 -231.554455 0.268E-03 0.656390 0.158E-02 0.019976 0.484E-04 5863.7460 + 244 -231.554452 0.267E-03 0.656372 0.158E-02 0.019975 0.482E-04 5875.2896 + 245 -231.554444 0.266E-03 0.656289 0.157E-02 0.019975 0.480E-04 5886.1039 + 247 -231.554435 0.264E-03 0.656243 0.156E-02 0.019973 0.476E-04 5891.9146 + 248 -231.554458 0.264E-03 0.656311 0.156E-02 0.019979 0.476E-04 5902.9306 + 250 -231.554446 0.262E-03 0.656243 0.155E-02 0.019977 0.472E-04 5907.8693 + 251 -231.554430 0.261E-03 0.656133 0.155E-02 0.019975 0.471E-04 5920.9081 + 252 -231.554421 0.260E-03 0.656100 0.154E-02 0.019973 0.469E-04 5922.8782 + 253 -231.554409 0.260E-03 0.656009 0.154E-02 0.019971 0.468E-04 5935.8696 + 254 -231.554410 0.259E-03 0.656000 0.154E-02 0.019972 0.466E-04 5937.6001 + 255 -231.554429 0.258E-03 0.656082 0.153E-02 0.019976 0.466E-04 5950.1903 + 256 -231.554444 0.258E-03 0.656189 0.153E-02 0.019978 0.464E-04 5953.1998 + 257 -231.554435 0.257E-03 0.656139 0.152E-02 0.019976 0.463E-04 5961.6230 + 258 -231.554463 0.257E-03 0.656330 0.153E-02 0.019981 0.463E-04 5975.1790 + 259 -231.554454 0.257E-03 0.656300 0.152E-02 0.019978 0.462E-04 5981.9010 + 260 -231.554438 0.256E-03 0.656203 0.152E-02 0.019976 0.461E-04 5991.4794 + 261 -231.554431 0.255E-03 0.656207 0.152E-02 0.019973 0.460E-04 5996.4251 + 263 -231.554431 0.253E-03 0.656210 0.150E-02 0.019974 0.456E-04 6005.0726 + 264 -231.554454 0.251E-03 0.656424 0.149E-02 0.019975 0.451E-04 6019.3304 + 266 -231.554442 0.249E-03 0.656367 0.148E-02 0.019972 0.448E-04 6027.1692 + 267 -231.554435 0.248E-03 0.656348 0.147E-02 0.019970 0.447E-04 6041.7991 + 269 -231.554438 0.246E-03 0.656382 0.146E-02 0.019970 0.444E-04 6048.5059 + 270 -231.554419 0.246E-03 0.656283 0.146E-02 0.019967 0.444E-04 6056.1962 + 271 -231.554442 0.246E-03 0.656371 0.146E-02 0.019972 0.445E-04 6067.3379 + 272 -231.554442 0.245E-03 0.656394 0.145E-02 0.019971 0.444E-04 6078.7551 + 275 -231.554451 0.243E-03 0.656445 0.144E-02 0.019973 0.439E-04 6085.8061 + 276 -231.554437 0.242E-03 0.656359 0.144E-02 0.019971 0.438E-04 6099.5689 + 277 -231.554432 0.242E-03 0.656344 0.143E-02 0.019969 0.437E-04 6107.2008 + 279 -231.554454 0.240E-03 0.656508 0.143E-02 0.019972 0.434E-04 6115.4808 + 280 -231.554440 0.240E-03 0.656419 0.142E-02 0.019970 0.433E-04 6122.9769 + 281 -231.554457 0.240E-03 0.656545 0.142E-02 0.019972 0.432E-04 6130.1714 + 282 -231.554447 0.239E-03 0.656470 0.142E-02 0.019971 0.431E-04 6139.2984 + 283 -231.554449 0.237E-03 0.656449 0.141E-02 0.019973 0.428E-04 6141.4511 + 284 -231.554439 0.236E-03 0.656381 0.140E-02 0.019971 0.427E-04 6148.2870 + 285 -231.554443 0.235E-03 0.656382 0.140E-02 0.019973 0.425E-04 6152.2450 + 286 -231.554449 0.235E-03 0.656421 0.139E-02 0.019974 0.424E-04 6156.1887 + 287 -231.554431 0.235E-03 0.656344 0.139E-02 0.019970 0.424E-04 6159.8383 + 288 -231.554419 0.234E-03 0.656245 0.139E-02 0.019968 0.423E-04 6175.2178 + 289 -231.554407 0.234E-03 0.656181 0.139E-02 0.019966 0.422E-04 6177.3719 + 290 -231.554408 0.233E-03 0.656179 0.138E-02 0.019966 0.421E-04 6189.5090 + 292 -231.554431 0.232E-03 0.656365 0.138E-02 0.019969 0.419E-04 6198.5054 + 293 -231.554441 0.232E-03 0.656455 0.138E-02 0.019970 0.418E-04 6210.3102 + 294 -231.554434 0.231E-03 0.656413 0.137E-02 0.019969 0.417E-04 6218.9214 + 296 -231.554447 0.230E-03 0.656495 0.137E-02 0.019971 0.415E-04 6228.3525 + 297 -231.554447 0.229E-03 0.656507 0.136E-02 0.019971 0.413E-04 6237.4154 + 298 -231.554450 0.228E-03 0.656539 0.136E-02 0.019971 0.412E-04 6244.8723 + 299 -231.554452 0.227E-03 0.656579 0.135E-02 0.019970 0.410E-04 6248.0096 + 300 -231.554448 0.227E-03 0.656549 0.135E-02 0.019970 0.409E-04 6257.3621 + 302 -231.554440 0.226E-03 0.656517 0.134E-02 0.019968 0.407E-04 6270.7552 + 303 -231.554409 0.226E-03 0.656318 0.134E-02 0.019963 0.406E-04 6274.4617 + 304 -231.554398 0.225E-03 0.656251 0.134E-02 0.019961 0.405E-04 6280.9333 + 306 -231.554390 0.225E-03 0.656215 0.134E-02 0.019960 0.404E-04 6294.6603 + 307 -231.554398 0.224E-03 0.656305 0.134E-02 0.019960 0.403E-04 6303.1306 + 308 -231.554381 0.224E-03 0.656194 0.134E-02 0.019957 0.402E-04 6313.5392 + 310 -231.554366 0.223E-03 0.656144 0.133E-02 0.019954 0.400E-04 6318.6983 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.995356541697095E-002 + ------- + +.. >>>>> [ RES MEM : 7.340321 GB ] [ VIRT MEM : 18.578224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9939.482613 s ] [ CPU TIME: 1242311.865748 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.418232 GB ] [ VIRT MEM : 18.664169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9939.611710 s ] [ CPU TIME: 1242311.994724 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8673557126454552 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.44208499 +# PT2 -0.11228137 0.00022273 +# rPT2 -0.11008479 0.00021838 +# +# E+PT2 -231.55436636 0.00022273 +# E+rPT2 -231.55216978 0.00021838 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 6.260118962988040E-003 + E = -231.442084987950 + Variance = 0.656144086782027 +/- 1.329984680478716E-003 + PT norm = 0.141257089793649 +/- 1.417427488503043E-004 + PT2 = -0.112281372449637 +/- 2.227348929164643E-004 + rPT2 = -0.110084788422437 +/- 2.183774835135825E-004 + E+PT2 = -231.554366360399 +/- 2.227348929164643E-004 + E+rPT2 = -231.552169776372 +/- 2.183774835135825E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.321228182952 + Vee = 278.755846391318 + Vecp = 0.000000000000000E+000 + T = 231.243478338691 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1183 -231.57878260 + -0.1259 -231.58408563 + -0.1337 -231.58737434 + -0.1442 -231.58610836 + -0.1611 -231.58344049 + -0.1901 -231.58188169 + -0.2347 -231.57857380 + =========== =================== + +* Number of unique alpha determinants 508822 +* Number of unique beta determinants 509215 + +.. >>>>> [ RES MEM : 8.071507 GB ] [ VIRT MEM : 20.420982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10006.219905 s ] [ CPU TIME: 1249438.126510 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.36047950387001 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4420849879 0.006260 0.226E-02 + 1 -231.4526676831 0.006668 0.238E-03 + 2 -231.4528904067 0.006734 0.101E-04 + 3 -231.4529222680 0.006847 0.139E-05 + 4 -231.4529261318 0.006881 0.211E-06 + 5 -231.4529266975 0.006877 0.281E-07 + 6 -231.4529267786 0.006873 0.485E-08 + 7 -231.4529267921 0.006871 0.731E-09 + 8 -231.4529267943 0.006870 0.115E-09 + 9 -231.4529267946 0.006870 0.201E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.411541 GB ] [ VIRT MEM : 34.357418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10455.563693 s ] [ CPU TIME: 1298694.565810 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.864609 GB ] [ VIRT MEM : 20.177711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10456.458584 s ] [ CPU TIME: 1298700.129343 s ] <<<<< .. + +* Energy of state 1 -231.4529267946070 +* S^2 of state 1 0.6869832520645425E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.854397 GB ] [ VIRT MEM : 20.177711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10515.991729 s ] [ CPU TIME: 1299243.413523 s ] <<<<< .. + +* Number of generators 10485753 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.508732 GB ] [ VIRT MEM : 19.005505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10519.495993 s ] [ CPU TIME: 1299483.844570 s ] <<<<< .. + +* Number of selectors 10485753 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4529267946070 + +.. >>>>> [ RES MEM : 9.163773 GB ] [ VIRT MEM : 20.786774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10524.630096 s ] [ CPU TIME: 1300011.007003 s ] <<<<< .. + +* Number of generators 10485753 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 9.163773 GB ] [ VIRT MEM : 20.786774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10524.856012 s ] [ CPU TIME: 1300011.232801 s ] <<<<< .. + +* Number of selectors 10485753 +* pt2_n_tasks_max 870 +* Number of tasks 12081863 +* Number of fragmented tasks 29311 +* Number of threads for PT2 128 +* Memory (Gb) 73.96371563639492 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.557720 0.220E-02 0.619555 0.112E-01 0.018375 0.432E-03 789.0348 + 4 -231.557491 0.150E-02 0.618897 0.753E-02 0.018313 0.297E-03 998.0142 + 5 -231.558299 0.142E-02 0.625619 0.926E-02 0.018400 0.239E-03 1205.5787 + 6 -231.557344 0.152E-02 0.620579 0.916E-02 0.018223 0.268E-03 1412.6731 + 7 -231.556096 0.180E-02 0.613092 0.108E-01 0.018012 0.309E-03 1594.9370 + 8 -231.555581 0.164E-02 0.609756 0.995E-02 0.017930 0.279E-03 1792.8154 + 9 -231.557224 0.222E-02 0.619405 0.133E-01 0.018219 0.386E-03 1996.8076 + 10 -231.557349 0.199E-02 0.620001 0.118E-01 0.018246 0.345E-03 2079.5800 + 11 -231.557280 0.179E-02 0.620297 0.107E-01 0.018220 0.312E-03 2144.0719 + 12 -231.557603 0.166E-02 0.623491 0.103E-01 0.018237 0.285E-03 2323.8033 + 13 -231.557884 0.155E-02 0.625036 0.954E-02 0.018283 0.266E-03 2441.0642 + 14 -231.558128 0.146E-02 0.626684 0.898E-02 0.018317 0.248E-03 2592.5206 + 15 -231.558564 0.142E-02 0.629515 0.881E-02 0.018386 0.242E-03 2748.2806 + 16 -231.558435 0.134E-02 0.628478 0.830E-02 0.018371 0.226E-03 2764.7480 + 17 -231.558293 0.126E-02 0.627966 0.780E-02 0.018334 0.216E-03 2825.9367 + 18 -231.558407 0.119E-02 0.628677 0.738E-02 0.018352 0.204E-03 2966.3147 + 19 -231.558288 0.114E-02 0.627970 0.703E-02 0.018332 0.194E-03 3154.0684 + 20 -231.558722 0.116E-02 0.629765 0.691E-02 0.018432 0.210E-03 3323.6317 + 21 -231.558574 0.112E-02 0.629144 0.660E-02 0.018403 0.202E-03 3368.3579 + 22 -231.558363 0.108E-02 0.627977 0.639E-02 0.018364 0.195E-03 3468.0461 + 23 -231.558523 0.105E-02 0.629192 0.623E-02 0.018386 0.187E-03 3537.0725 + 24 -231.558522 0.100E-02 0.629185 0.596E-02 0.018386 0.179E-03 3622.2964 + 25 -231.558548 0.960E-03 0.629283 0.572E-02 0.018391 0.172E-03 3698.5973 + 26 -231.558575 0.922E-03 0.629565 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0.131E-02 0.017960 0.391E-04 14230.6966 + 449 -231.556332 0.220E-03 0.617598 0.131E-02 0.017962 0.390E-04 14237.9369 + 450 -231.556332 0.220E-03 0.617602 0.131E-02 0.017962 0.390E-04 14243.6638 + 451 -231.556318 0.220E-03 0.617519 0.131E-02 0.017960 0.389E-04 14254.6241 + 453 -231.556329 0.219E-03 0.617600 0.130E-02 0.017961 0.388E-04 14276.3803 + 454 -231.556322 0.218E-03 0.617539 0.130E-02 0.017961 0.387E-04 14300.0981 + 455 -231.556316 0.218E-03 0.617496 0.130E-02 0.017960 0.386E-04 14307.1920 + 456 -231.556308 0.218E-03 0.617449 0.130E-02 0.017958 0.386E-04 14327.2364 + 457 -231.556317 0.217E-03 0.617524 0.129E-02 0.017959 0.385E-04 14336.5125 + 459 -231.556344 0.216E-03 0.617701 0.129E-02 0.017964 0.383E-04 14351.8813 + 460 -231.556343 0.216E-03 0.617699 0.128E-02 0.017963 0.382E-04 14357.5903 + 462 -231.556376 0.216E-03 0.617903 0.129E-02 0.017969 0.383E-04 14378.6424 + 463 -231.556377 0.216E-03 0.617895 0.128E-02 0.017969 0.383E-04 14386.7908 + 466 -231.556343 0.215E-03 0.617739 0.128E-02 0.017962 0.382E-04 14396.7942 + 467 -231.556340 0.215E-03 0.617720 0.128E-02 0.017962 0.381E-04 14408.8225 + 470 -231.556360 0.214E-03 0.617886 0.127E-02 0.017964 0.379E-04 14425.2533 + 471 -231.556356 0.213E-03 0.617873 0.127E-02 0.017963 0.378E-04 14430.4461 + 472 -231.556357 0.213E-03 0.617879 0.127E-02 0.017964 0.378E-04 14436.3613 + 473 -231.556361 0.212E-03 0.617923 0.127E-02 0.017964 0.377E-04 14454.5990 + 474 -231.556351 0.212E-03 0.617869 0.126E-02 0.017962 0.376E-04 14460.0164 + 475 -231.556359 0.212E-03 0.617908 0.126E-02 0.017963 0.376E-04 14486.2025 + 477 -231.556334 0.212E-03 0.617781 0.126E-02 0.017959 0.376E-04 14498.6887 + 478 -231.556341 0.211E-03 0.617821 0.126E-02 0.017960 0.375E-04 14499.9958 + 479 -231.556330 0.211E-03 0.617760 0.126E-02 0.017958 0.375E-04 14509.9870 + 480 -231.556319 0.211E-03 0.617708 0.126E-02 0.017956 0.375E-04 14527.0417 + 481 -231.556333 0.211E-03 0.617782 0.125E-02 0.017958 0.375E-04 14536.8061 + 482 -231.556342 0.211E-03 0.617834 0.125E-02 0.017960 0.375E-04 14551.1965 + 483 -231.556340 0.211E-03 0.617811 0.125E-02 0.017960 0.374E-04 14559.7577 + 484 -231.556346 0.210E-03 0.617842 0.125E-02 0.017961 0.373E-04 14580.9251 + 485 -231.556348 0.210E-03 0.617859 0.125E-02 0.017961 0.373E-04 14585.5990 + 487 -231.556358 0.208E-03 0.617855 0.124E-02 0.017965 0.370E-04 14609.2812 + 489 -231.556355 0.208E-03 0.617837 0.123E-02 0.017964 0.368E-04 14636.5418 + 490 -231.556351 0.207E-03 0.617811 0.123E-02 0.017963 0.368E-04 14651.4730 + 491 -231.556342 0.207E-03 0.617762 0.123E-02 0.017962 0.367E-04 14659.7130 + 492 -231.556350 0.207E-03 0.617803 0.123E-02 0.017963 0.367E-04 14678.6792 + 493 -231.556344 0.206E-03 0.617774 0.123E-02 0.017962 0.366E-04 14699.8286 + 494 -231.556336 0.206E-03 0.617732 0.122E-02 0.017961 0.366E-04 14703.8784 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.796074657888583E-002 + ------- + +.. >>>>> [ RES MEM : 10.051319 GB ] [ VIRT MEM : 21.907612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25270.860507 s ] [ CPU TIME: 3175504.485279 s ] <<<<< .. + +* Number of generators 10485753 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.051319 GB ] [ VIRT MEM : 21.907612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25271.108196 s ] [ CPU TIME: 3175504.732821 s ] <<<<< .. + +* Number of selectors 10485753 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8779444568479182 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.45292679 +# PT2 -0.10340697 0.00020567 +# rPT2 -0.10158247 0.00020204 +# +# E+PT2 -231.55633377 0.00020567 +# E+rPT2 -231.55450927 0.00020204 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.869832520645425E-003 + E = -231.452926794607 + Variance = 0.617703878236644 +/- 1.221193556254015E-003 + PT norm = 0.134017709944939 +/- 1.362821525276248E-004 + PT2 = -0.103406971794385 +/- 2.056717819068402E-004 + rPT2 = -0.101582474709276 +/- 2.020429398658564E-004 + E+PT2 = -231.556333766401 +/- 2.056717819068402E-004 + E+rPT2 = -231.554509269316 +/- 2.020429398658564E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.332689792233 + Vee = 278.734166430212 + Vecp = 0.000000000000000E+000 + T = 231.265778102420 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1101 -231.58246066 + -0.1183 -231.58074981 + -0.1259 -231.58299043 + -0.1337 -231.58533388 + -0.1442 -231.58508621 + -0.1611 -231.58343896 + -0.1901 -231.58216671 + =========== =================== + +* Number of unique alpha determinants 835141 +* Number of unique beta determinants 834794 + +.. >>>>> [ RES MEM : 13.114407 GB ] [ VIRT MEM : 26.868420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25498.698860 s ] [ CPU TIME: 3199081.383408 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.75874357670546 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4529267946 0.006870 0.232E-02 + 1 -231.4643099267 0.007185 0.148E-03 + 2 -231.4644949991 0.007181 0.101E-04 + 3 -231.4645238692 0.007248 0.156E-05 + 4 -231.4645281994 0.007262 0.268E-06 + 5 -231.4645289141 0.007251 0.452E-07 + 6 -231.4645290475 0.007243 0.102E-07 + 7 -231.4645290778 0.007239 0.209E-08 + 8 -231.4645290840 0.007238 0.387E-09 + 9 -231.4645290852 0.007237 0.715E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.053558 GB ] [ VIRT MEM : 55.032864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27161.705486 s ] [ CPU TIME: 3377848.889050 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.959751 GB ] [ VIRT MEM : 26.673470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27163.365951 s ] [ CPU TIME: 3377850.807282 s ] <<<<< .. + +* Energy of state 1 -231.4645290851816 +* S^2 of state 1 0.7236683024487789E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.951118 GB ] [ VIRT MEM : 26.673470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27287.354769 s ] [ CPU TIME: 3378815.612793 s ] <<<<< .. + +* Number of generators 20971503 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.320499 GB ] [ VIRT MEM : 24.402771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27294.657552 s ] [ CPU TIME: 3379187.521543 s ] <<<<< .. + +* Number of selectors 20971503 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4645290851816 + +.. >>>>> [ RES MEM : 15.502499 GB ] [ VIRT MEM : 27.793232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27303.195891 s ] [ CPU TIME: 3379934.963043 s ] <<<<< .. + +* Number of generators 20971503 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.502499 GB ] [ VIRT MEM : 27.793232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27303.657145 s ] [ CPU TIME: 3379935.424129 s ] <<<<< .. + +* Number of selectors 20971503 +* pt2_n_tasks_max 870 +* Number of tasks 22564213 +* Number of fragmented tasks 29550 +* Number of threads for PT2 128 +* Memory (Gb) 75.10707466606051 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.558399 0.211E-02 0.575231 0.149E-01 0.015873 0.299E-03 1531.2311 + 4 -231.560563 0.276E-02 0.590741 0.197E-01 0.016175 0.387E-03 1938.9686 + 5 -231.559123 0.258E-02 0.581176 0.180E-01 0.015965 0.365E-03 2339.7616 + 6 -231.558436 0.220E-02 0.575160 0.158E-01 0.015896 0.302E-03 2740.7962 + 7 -231.559249 0.204E-02 0.579989 0.142E-01 0.016047 0.300E-03 3094.9966 + 8 -231.559105 0.176E-02 0.579000 0.123E-01 0.016031 0.259E-03 3501.9237 + 9 -231.558853 0.156E-02 0.577677 0.109E-01 0.015981 0.233E-03 3888.0738 + 10 -231.558276 0.152E-02 0.574617 0.102E-01 0.015871 0.236E-03 4003.9779 + 11 -231.557753 0.147E-02 0.570953 0.989E-02 0.015795 0.227E-03 4126.6009 + 12 -231.558594 0.159E-02 0.575338 0.101E-01 0.015958 0.266E-03 4478.3859 + 13 -231.558476 0.146E-02 0.573720 0.939E-02 0.015964 0.244E-03 4678.0227 + 14 -231.557969 0.145E-02 0.570763 0.918E-02 0.015873 0.244E-03 5024.7010 + 15 -231.558035 0.135E-02 0.570639 0.854E-02 0.015897 0.228E-03 5288.8185 + 16 -231.557871 0.127E-02 0.569420 0.807E-02 0.015875 0.214E-03 5295.1614 + 17 -231.558066 0.121E-02 0.570808 0.770E-02 0.015901 0.203E-03 5411.8762 + 18 -231.557791 0.117E-02 0.569223 0.743E-02 0.015855 0.197E-03 5691.4758 + 19 -231.557484 0.115E-02 0.567311 0.728E-02 0.015805 0.193E-03 6050.3261 + 20 -231.557533 0.109E-02 0.567519 0.690E-02 0.015814 0.183E-03 6387.1024 + 21 -231.557433 0.104E-02 0.566489 0.664E-02 0.015811 0.174E-03 6445.2842 + 22 -231.557489 0.994E-03 0.566920 0.634E-02 0.015818 0.165E-03 6625.8600 + 23 -231.557497 0.949E-03 0.567079 0.606E-02 0.015818 0.158E-03 6753.2393 + 24 -231.557317 0.926E-03 0.565982 0.591E-02 0.015788 0.154E-03 6928.2837 + 25 -231.557322 0.888E-03 0.565779 0.567E-02 0.015797 0.148E-03 7050.3653 + 26 -231.557394 0.856E-03 0.566618 0.551E-02 0.015799 0.142E-03 7096.5498 + 27 -231.557510 0.831E-03 0.567114 0.532E-02 0.015824 0.139E-03 7427.7249 + 28 -231.557253 0.841E-03 0.565688 0.533E-02 0.015776 0.142E-03 7705.6397 + 29 -231.557690 0.924E-03 0.568474 0.586E-02 0.015844 0.154E-03 8024.1783 + 30 -231.557697 0.892E-03 0.568635 0.566E-02 0.015841 0.148E-03 8313.9087 + 31 -231.557603 0.868E-03 0.568127 0.550E-02 0.015823 0.145E-03 8385.2485 + 32 -231.557805 0.864E-03 0.569316 0.545E-02 0.015856 0.144E-03 8681.2418 + 33 -231.557652 0.852E-03 0.568714 0.533E-02 0.015822 0.143E-03 8863.8531 + 34 -231.557364 0.876E-03 0.567190 0.539E-02 0.015769 0.149E-03 9156.0994 + 35 -231.557269 0.856E-03 0.566645 0.527E-02 0.015750 0.146E-03 9277.2993 + 36 -231.557389 0.841E-03 0.567400 0.517E-02 0.015770 0.143E-03 9392.3699 + 37 -231.557354 0.818E-03 0.567416 0.503E-02 0.015758 0.140E-03 9477.6267 + 38 -231.557492 0.807E-03 0.568476 0.501E-02 0.015776 0.137E-03 9519.9942 + 39 -231.557561 0.789E-03 0.569138 0.492E-02 0.015779 0.133E-03 9655.2399 + 40 -231.557696 0.781E-03 0.569689 0.483E-02 0.015809 0.133E-03 9796.9709 + 41 -231.557859 0.779E-03 0.570607 0.480E-02 0.015838 0.133E-03 10034.2733 + 42 -231.557935 0.764E-03 0.570881 0.469E-02 0.015855 0.131E-03 10290.5006 + 43 -231.558072 0.758E-03 0.571637 0.463E-02 0.015882 0.131E-03 10574.0006 + 44 -231.557942 0.752E-03 0.570925 0.458E-02 0.015857 0.130E-03 10620.2633 + 45 -231.557950 0.735E-03 0.571005 0.448E-02 0.015857 0.127E-03 10757.6497 + 46 -231.557928 0.719E-03 0.570871 0.438E-02 0.015853 0.124E-03 10794.3720 + 47 -231.558056 0.714E-03 0.571631 0.435E-02 0.015874 0.123E-03 11066.9290 + 48 -231.558227 0.720E-03 0.573026 0.448E-02 0.015894 0.122E-03 11155.5071 + 49 -231.558142 0.710E-03 0.572439 0.443E-02 0.015883 0.120E-03 11299.7388 + 50 -231.558200 0.699E-03 0.572860 0.435E-02 0.015891 0.119E-03 11470.8770 + 51 -231.558271 0.689E-03 0.573109 0.427E-02 0.015910 0.118E-03 11584.8502 + 52 -231.558338 0.678E-03 0.573520 0.421E-02 0.015921 0.116E-03 11688.6299 + 53 -231.558298 0.667E-03 0.573331 0.414E-02 0.015913 0.114E-03 11729.5922 + 54 -231.558435 0.669E-03 0.574127 0.414E-02 0.015937 0.115E-03 11875.5088 + 55 -231.558324 0.666E-03 0.573242 0.416E-02 0.015924 0.114E-03 11968.9163 + 56 -231.558611 0.715E-03 0.574878 0.440E-02 0.015977 0.124E-03 12039.4323 + 57 -231.558543 0.706E-03 0.574464 0.434E-02 0.015965 0.122E-03 12063.1270 + 58 -231.558472 0.697E-03 0.574166 0.427E-02 0.015950 0.121E-03 12232.4165 + 59 -231.558613 0.699E-03 0.575158 0.432E-02 0.015970 0.120E-03 12248.5607 + 60 -231.558458 0.706E-03 0.574238 0.436E-02 0.015942 0.121E-03 12305.9988 + 61 -231.558582 0.705E-03 0.575013 0.436E-02 0.015963 0.121E-03 12389.7105 + 62 -231.558617 0.695E-03 0.575117 0.429E-02 0.015972 0.120E-03 12446.2964 + 63 -231.558504 0.693E-03 0.574561 0.426E-02 0.015949 0.120E-03 12583.5187 + 64 -231.558549 0.684E-03 0.574835 0.420E-02 0.015956 0.118E-03 12615.6888 + 65 -231.558631 0.678E-03 0.575353 0.417E-02 0.015969 0.117E-03 12671.2200 + 66 -231.558660 0.668E-03 0.575430 0.410E-02 0.015978 0.116E-03 12676.3686 + 67 -231.558605 0.660E-03 0.574973 0.407E-02 0.015972 0.114E-03 12738.8013 + 68 -231.558641 0.652E-03 0.575109 0.401E-02 0.015981 0.113E-03 12837.2809 + 69 -231.558637 0.640E-03 0.574979 0.394E-02 0.015982 0.111E-03 12941.5305 + 70 -231.558778 0.647E-03 0.575897 0.399E-02 0.016004 0.111E-03 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-231.558834 0.190E-03 0.577166 0.117E-02 0.015989 0.324E-04 30870.8975 + 748 -231.558827 0.189E-03 0.577127 0.116E-02 0.015988 0.324E-04 30910.5686 + 752 -231.558810 0.189E-03 0.577011 0.116E-02 0.015985 0.323E-04 30920.0710 + 756 -231.558796 0.188E-03 0.576943 0.116E-02 0.015982 0.321E-04 30955.8922 + 757 -231.558797 0.188E-03 0.576951 0.115E-02 0.015982 0.321E-04 30999.3225 + 764 -231.558787 0.188E-03 0.576902 0.116E-02 0.015980 0.322E-04 31005.8778 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.597833336037031E-002 + ------- + +.. >>>>> [ RES MEM : 23.130009 GB ] [ VIRT MEM : 36.401894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58385.911596 s ] [ CPU TIME: 7330348.906283 s ] <<<<< .. + +* Number of generators 20971503 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.130009 GB ] [ VIRT MEM : 36.401894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58386.392026 s ] [ CPU TIME: 7330349.386532 s ] <<<<< .. + +* Number of selectors 20971503 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8889104824364634 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.46452909 +# PT2 -0.09424747 0.00018803 +# rPT2 -0.09276523 0.00018507 +# +# E+PT2 -231.55877655 0.00018803 +# E+rPT2 -231.55729432 0.00018507 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 7.236683024487789E-003 + E = -231.464529085182 + Variance = 0.576841975282750 +/- 1.155706010878157E-003 + PT norm = 0.126405432479662 +/- 1.271317756664499E-004 + PT2 = -9.424746626512512E-002 +/- 1.880281251921803E-004 + rPT2 = -9.276523245668004E-002 +/- 1.850709990736448E-004 + E+PT2 = -231.558776551447 +/- 1.880281251921803E-004 + E+rPT2 = -231.557294317638 +/- 1.850709990736448E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.346713238480 + Vee = 278.712776332944 + Vecp = 0.000000000000000E+000 + T = 231.289589355360 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1016 -231.58659550 + -0.1101 -231.58469564 + -0.1183 -231.58295290 + -0.1259 -231.58371757 + -0.1337 -231.58508415 + -0.1442 -231.58497204 + -0.1611 -231.58376200 + =========== =================== + +* Number of unique alpha determinants 1390834 +* Number of unique beta determinants 1390269 + +.. >>>>> [ RES MEM : 24.057014 GB ] [ VIRT MEM : 40.105820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59172.968549 s ] [ CPU TIME: 7410982.988374 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 66.05053947493434 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4645290852 0.007237 0.236E-02 + 1 -231.4766488302 0.007305 0.660E-04 + 2 -231.4767961036 0.007256 0.664E-05 + 3 -231.4768158892 0.007297 0.112E-05 + 4 -231.4768194215 0.007307 0.245E-06 + 5 -231.4768201071 0.007299 0.412E-07 + 6 -231.4768202440 0.007294 0.977E-08 + 7 -231.4768202739 0.007292 0.218E-08 + 8 -231.4768202804 0.007291 0.427E-09 + 9 -231.4768202817 0.007291 0.939E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.964531 GB ] [ VIRT MEM : 96.480835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65103.476276 s ] [ CPU TIME: 8028280.797524 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.776974 GB ] [ VIRT MEM : 39.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65107.152534 s ] [ CPU TIME: 8028284.461495 s ] <<<<< .. + +* Energy of state 1 -231.4768202817439 +* S^2 of state 1 0.7290905507512230E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.769997 GB ] [ VIRT MEM : 39.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65315.056499 s ] [ CPU TIME: 8030147.462936 s ] <<<<< .. + +* Number of generators 41942993 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.459316 GB ] [ VIRT MEM : 35.462254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65328.938271 s ] [ CPU TIME: 8030659.661063 s ] <<<<< .. + +* Number of selectors 41942993 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4768202817439 + +.. >>>>> [ RES MEM : 28.802673 GB ] [ VIRT MEM : 42.126324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65350.897954 s ] [ CPU TIME: 8032733.371030 s ] <<<<< .. + +* Number of generators 41942993 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.802673 GB ] [ VIRT MEM : 42.126324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65351.826822 s ] [ CPU TIME: 8032734.299621 s ] <<<<< .. + +* Number of selectors 41942993 +* pt2_n_tasks_max 870 +* Number of tasks 43551362 +* Number of fragmented tasks 29899 +* Number of threads for PT2 128 +* Memory (Gb) 77.39379238005728 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.563990 0.423E-02 0.542318 0.242E-01 0.014557 0.791E-03 3058.5246 + 4 -231.563196 0.297E-02 0.536270 0.175E-01 0.014439 0.546E-03 3835.0209 + 5 -231.563182 0.223E-02 0.538404 0.133E-01 0.014390 0.413E-03 4639.9695 + 6 -231.562222 0.206E-02 0.533815 0.118E-01 0.014203 0.386E-03 5450.4619 + 7 -231.560977 0.215E-02 0.526916 0.121E-01 0.013969 0.404E-03 6190.2997 + 8 -231.560748 0.186E-02 0.525283 0.106E-01 0.013936 0.349E-03 6937.9703 + 9 -231.560652 0.164E-02 0.525275 0.929E-02 0.013911 0.307E-03 7723.2339 + 10 -231.560173 0.154E-02 0.521925 0.897E-02 0.013841 0.283E-03 8008.4209 + 11 -231.560073 0.139E-02 0.521121 0.812E-02 0.013827 0.254E-03 8198.3555 + 12 -231.560499 0.134E-02 0.523140 0.768E-02 0.013913 0.248E-03 8804.2898 + 13 -231.560181 0.127E-02 0.521386 0.728E-02 0.013853 0.236E-03 9194.8182 + 14 -231.560945 0.141E-02 0.526247 0.835E-02 0.013974 0.251E-03 9894.6405 + 15 -231.560899 0.131E-02 0.526271 0.777E-02 0.013957 0.234E-03 10468.6286 + 16 -231.560444 0.131E-02 0.523433 0.781E-02 0.013883 0.231E-03 10499.1896 + 17 -231.560764 0.127E-02 0.526075 0.780E-02 0.013918 0.220E-03 10782.8220 + 18 -231.560417 0.125E-02 0.523783 0.771E-02 0.013864 0.214E-03 11360.2503 + 19 -231.560442 0.118E-02 0.524171 0.729E-02 0.013861 0.203E-03 12062.8469 + 20 -231.560348 0.112E-02 0.523839 0.692E-02 0.013839 0.194E-03 12729.7649 + 21 -231.559873 0.117E-02 0.520978 0.718E-02 0.013759 0.201E-03 12803.5575 + 22 -231.559794 0.112E-02 0.520483 0.687E-02 0.013748 0.192E-03 13176.5165 + 23 -231.559637 0.108E-02 0.519608 0.662E-02 0.013721 0.186E-03 13462.1127 + 24 -231.559481 0.105E-02 0.518529 0.643E-02 0.013697 0.179E-03 13903.0302 + 25 -231.559188 0.105E-02 0.516724 0.643E-02 0.013647 0.179E-03 14183.1943 + 26 -231.559247 0.101E-02 0.517294 0.620E-02 0.013652 0.172E-03 14309.0362 + 27 -231.559385 0.978E-03 0.518222 0.604E-02 0.013671 0.167E-03 14942.4121 + 28 -231.559370 0.943E-03 0.518168 0.581E-02 0.013667 0.161E-03 15585.3364 + 29 -231.559738 0.983E-03 0.520550 0.610E-02 0.013726 0.166E-03 16191.7586 + 30 -231.560023 0.992E-03 0.522474 0.620E-02 0.013769 0.166E-03 16750.3890 + 31 -231.559692 0.102E-02 0.520185 0.643E-02 0.013720 0.168E-03 16889.9711 + 32 -231.559667 0.983E-03 0.519992 0.623E-02 0.013718 0.163E-03 17473.5564 + 33 -231.559605 0.954E-03 0.519688 0.604E-02 0.013704 0.158E-03 17704.9710 + 34 -231.559507 0.931E-03 0.519151 0.587E-02 0.013686 0.155E-03 18316.6378 + 35 -231.559462 0.905E-03 0.518700 0.572E-02 0.013683 0.151E-03 18497.3814 + 36 -231.559694 0.910E-03 0.520202 0.576E-02 0.013718 0.151E-03 18804.7588 + 37 -231.559514 0.903E-03 0.519170 0.569E-02 0.013688 0.150E-03 18972.6043 + 38 -231.559385 0.888E-03 0.518148 0.564E-02 0.013672 0.146E-03 19057.7606 + 39 -231.559436 0.865E-03 0.518541 0.549E-02 0.013678 0.142E-03 19332.9533 + 40 -231.559333 0.850E-03 0.517884 0.540E-02 0.013661 0.140E-03 19608.5042 + 41 -231.559665 0.893E-03 0.520124 0.572E-02 0.013710 0.145E-03 20147.6521 diff --git a/output/benzene.nofci2.out b/output/benzene.nofci2.out new file mode 100644 index 0000000..8d689ed --- /dev/null +++ b/output/benzene.nofci2.out @@ -0,0 +1,1399 @@ +Master : irene4630 +Slaves : irene4636,irene4637,irene4650,irene4654,irene4643,irene4631,irene4642,irene4645,irene4639,irene4640,irene4635,irene4634,irene4652,irene4651,irene4647,irene4648,irene4638,irene4649,irene4632 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform benzene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:48:31 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : benzene + + +Task server running : tcp://10.131.4.129:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.034448 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038853 s ] [ CPU TIME: 0.277685 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045042 s ] [ CPU TIME: 1.062959 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050139 s ] [ CPU TIME: 1.710388 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056238 s ] [ CPU TIME: 2.484734 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063378 s ] [ CPU TIME: 3.387537 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064285 s ] [ CPU TIME: 3.503250 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065126 s ] [ CPU TIME: 3.610243 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073156 s ] [ CPU TIME: 4.570332 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017166 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081104 s ] [ CPU TIME: 5.558288 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089859 s ] [ CPU TIME: 6.615631 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090988 s ] [ CPU TIME: 6.759987 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017384 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094242 s ] [ CPU TIME: 7.166052 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.750160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157306 s ] [ CPU TIME: 11.619019 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020092 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160103 s ] [ CPU TIME: 11.680256 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020119 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165032 s ] [ CPU TIME: 12.239934 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168092 s ] [ CPU TIME: 12.630514 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020145 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171216 s ] [ CPU TIME: 13.028245 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 457.803662000000 s + wall time : 4.15598821640015 s ( x 110.155187686394 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.201153 GB ] [ VIRT MEM : 9.001137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.213974 s ] [ CPU TIME: 460.356937 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.535702 GB ] [ VIRT MEM : 14.024124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.518178 s ] [ CPU TIME: 487.766450 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.535702 GB ] [ VIRT MEM : 14.024124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.519570 s ] [ CPU TIME: 487.947359 s ] <<<<< .. + + 10.83333 % in 3.46183896064758 s 172.469093322754 MB + Molecular integrals provided: + Size of MO map 172.539340972900 MB + Number of MO integrals: 11322634 + cpu time : 439.451421000000 s + wall time : 4.10089015960693 s ( x 107.160007680411 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.358489 s ] [ CPU TIME: 905.491282 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.382314 s ] [ CPU TIME: 908.519057 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.478235 s ] [ CPU TIME: 920.701857 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.518749 GB ] [ VIRT MEM : 9.424545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.479147 s ] [ CPU TIME: 920.817613 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.030476 GB ] [ VIRT MEM : 12.174553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.160351 s ] [ CPU TIME: 2601.520242 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.234890 s ] [ CPU TIME: 2994.678337 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.239738 s ] [ CPU TIME: 2994.678713 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.655716 GB ] [ VIRT MEM : 12.862061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.244667 s ] [ CPU TIME: 2994.678994 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1390834 +* Number of unique beta determinants 1390269 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.947390 s ] [ CPU TIME: 4354.052422 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.950249 s ] [ CPU TIME: 4354.380645 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 11.257660 GB ] [ VIRT MEM : 24.693554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.952458 s ] [ CPU TIME: 4354.630516 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 11.268684 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.101591 s ] [ CPU TIME: 4373.423322 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.268841 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.169869 s ] [ CPU TIME: 4382.151383 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.268841 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.254799 s ] [ CPU TIME: 4390.561816 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 11.270229 GB ] [ VIRT MEM : 24.753685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.338882 s ] [ CPU TIME: 4401.253825 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 13.278950 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.058699 s ] [ CPU TIME: 44667.774498 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.278954 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.058953 s ] [ CPU TIME: 44667.812045 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 13.278954 GB ] [ VIRT MEM : 27.119644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 587.059963 s ] [ CPU TIME: 44667.939141 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.622799 GB ] [ VIRT MEM : 29.700729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.396728 s ] [ CPU TIME: 44736.989432 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.622910 GB ] [ VIRT MEM : 29.700729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 588.432639 s ] [ CPU TIME: 44740.023962 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.195185 s ] [ CPU TIME: 44967.899393 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.197168 s ] [ CPU TIME: 44967.899737 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.198024 s ] [ CPU TIME: 44967.900114 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.201479 s ] [ CPU TIME: 44967.900374 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.202220 s ] [ CPU TIME: 44967.900612 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.206657 s ] [ CPU TIME: 44967.900894 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.209726 s ] [ CPU TIME: 44967.901186 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.856644 GB ] [ VIRT MEM : 31.075733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.210287 s ] [ CPU TIME: 44967.901428 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.986198 GB ] [ VIRT MEM : 28.964077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.321984 s ] [ CPU TIME: 44972.835694 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.209602 GB ] [ VIRT MEM : 30.274616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 591.667521 s ] [ CPU TIME: 44994.661308 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.048992 s ] [ CPU TIME: 45043.424787 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.056538 s ] [ CPU TIME: 45044.387678 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.060527 s ] [ CPU TIME: 45044.894138 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.068443 s ] [ CPU TIME: 45045.898408 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.517376 GB ] [ VIRT MEM : 30.618370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.068745 s ] [ CPU TIME: 45045.938877 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 66.05053947493434 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4768202817 0.007291 0.968E-10 + 1 -231.4768202820 0.007291 0.305E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 45.358112 GB ] [ VIRT MEM : 89.264194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1314.859011 s ] [ CPU TIME: 115271.055526 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.170555 GB ] [ VIRT MEM : 32.545425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1316.138594 s ] [ CPU TIME: 115272.334953 s ] <<<<< .. + +* Energy of state 1 -231.4768202819828 +* S^2 of state 1 0.7290795494736491E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 16.601246 GB ] [ VIRT MEM : 30.826668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1526.972164 s ] [ CPU TIME: 117346.867278 s ] <<<<< .. + +* Number of generators 41942993 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 18.320065 GB ] [ VIRT MEM : 32.717304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1528.404355 s ] [ CPU TIME: 117363.645093 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 18.637699 GB ] [ VIRT MEM : 33.061058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1528.764063 s ] [ CPU TIME: 117409.638505 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 18.637699 GB ] [ VIRT MEM : 33.061058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1528.765205 s ] [ CPU TIME: 117409.787937 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.399178 GB ] [ VIRT MEM : 27.683475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1540.403608 s ] [ CPU TIME: 117869.365276 s ] <<<<< .. + +* Number of selectors 41942993 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 22.032867 GB ] [ VIRT MEM : 33.496002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1542.924386 s ] [ CPU TIME: 117895.965855 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4768202819828 + +.. >>>>> [ RES MEM : 25.950569 GB ] [ VIRT MEM : 37.718510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1560.954001 s ] [ CPU TIME: 119876.885487 s ] <<<<< .. + +* Number of generators 41942993 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.950569 GB ] [ VIRT MEM : 37.718510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1561.798828 s ] [ CPU TIME: 119877.730155 s ] <<<<< .. + +* Number of selectors 41942993 +* pt2_n_tasks_max 870 +* Number of tasks 43551362 +* Number of fragmented tasks 29899 +* Number of threads for PT2 128 +* Memory (Gb) 77.39379238005728 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* 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 virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 66.324448 GB ] [ VIRT MEM : 90.372478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1676.898882 s ] [ CPU TIME: 121753.467873 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 84.612404 GB ] [ VIRT MEM : 111.771778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1683.134922 s ] [ CPU TIME: 122534.300331 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 84.631145 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1683.143354 s ] [ CPU TIME: 122535.244187 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 84.633915 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1683.144284 s ] [ CPU TIME: 122535.364763 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 84.644993 GB ] [ VIRT MEM : 111.789364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1683.147942 s ] [ CPU TIME: 122535.834384 s ] <<<<< .. + + 3 -231.561123 0.286E-02 0.531961 0.233E-01 0.013918 0.352E-03 1479.7116 + 4 -231.560441 0.206E-02 0.526635 0.167E-01 0.013828 0.256E-03 1838.3153 + 5 -231.560404 0.154E-02 0.526525 0.125E-01 0.013814 0.192E-03 2225.8586 + 6 -231.561157 0.147E-02 0.530709 0.110E-01 0.013950 0.210E-03 2621.1874 + 7 -231.560344 0.149E-02 0.526213 0.103E-01 0.013793 0.240E-03 2970.0573 + 8 -231.559313 0.167E-02 0.520224 0.108E-01 0.013618 0.275E-03 3330.4324 + 9 -231.558487 0.170E-02 0.514360 0.113E-01 0.013498 0.271E-03 3699.0002 + 10 -231.558222 0.154E-02 0.512882 0.101E-01 0.013446 0.247E-03 3832.4118 + 11 -231.558807 0.152E-02 0.515973 0.969E-02 0.013551 0.250E-03 3920.7385 + 12 -231.558640 0.139E-02 0.514776 0.891E-02 0.013529 0.229E-03 4224.2321 + 13 -231.558917 0.131E-02 0.516343 0.834E-02 0.013576 0.215E-03 4415.9375 + 14 -231.559011 0.121E-02 0.517371 0.778E-02 0.013579 0.199E-03 4751.4962 + 15 -231.558984 0.113E-02 0.517088 0.722E-02 0.013575 0.186E-03 5016.8718 + 17 -231.559154 0.999E-03 0.517504 0.636E-02 0.013620 0.166E-03 5163.2969 + 18 -231.558962 0.961E-03 0.515930 0.620E-02 0.013598 0.158E-03 5447.8995 + 19 -231.558963 0.908E-03 0.516136 0.585E-02 0.013595 0.150E-03 5798.5443 + 20 -231.559051 0.866E-03 0.516742 0.558E-02 0.013605 0.142E-03 6116.2759 + 21 -231.559320 0.867E-03 0.518325 0.554E-02 0.013650 0.143E-03 6148.1773 + 22 -231.559612 0.876E-03 0.519882 0.551E-02 0.013703 0.146E-03 6315.3830 + 23 -231.559777 0.853E-03 0.521498 0.551E-02 0.013715 0.140E-03 6454.2898 + 24 -231.559680 0.822E-03 0.520729 0.533E-02 0.013704 0.134E-03 6690.3318 + 25 -231.559737 0.791E-03 0.520837 0.511E-02 0.013719 0.130E-03 6832.1077 + 26 -231.559949 0.789E-03 0.522196 0.510E-02 0.013755 0.130E-03 6840.8339 + 27 -231.560445 0.910E-03 0.524991 0.566E-02 0.013844 0.154E-03 7164.6625 + 28 -231.560268 0.894E-03 0.524078 0.553E-02 0.013810 0.152E-03 7486.9607 + 29 -231.560254 0.862E-03 0.524027 0.532E-02 0.013806 0.147E-03 7776.5662 + 30 -231.560448 0.855E-03 0.525823 0.545E-02 0.013822 0.143E-03 8073.5452 + 31 -231.560372 0.831E-03 0.525453 0.528E-02 0.013808 0.139E-03 8099.6025 + 32 -231.560399 0.804E-03 0.525632 0.511E-02 0.013812 0.134E-03 8379.5486 + 33 -231.560231 0.798E-03 0.525008 0.500E-02 0.013774 0.136E-03 8495.0612 + 34 -231.560250 0.774E-03 0.525250 0.485E-02 0.013774 0.132E-03 8786.1569 + 35 -231.560603 0.832E-03 0.527174 0.509E-02 0.013840 0.144E-03 8852.4572 + 36 -231.560812 0.835E-03 0.528282 0.507E-02 0.013878 0.145E-03 9020.2304 + 37 -231.560958 0.825E-03 0.529416 0.506E-02 0.013897 0.142E-03 9132.5624 + 38 -231.560659 0.858E-03 0.527455 0.531E-02 0.013851 0.146E-03 9148.8049 + 39 -231.560843 0.855E-03 0.528224 0.522E-02 0.013890 0.148E-03 9272.8980 + 40 -231.560794 0.834E-03 0.528008 0.509E-02 0.013881 0.145E-03 9418.3898 + 41 -231.560733 0.816E-03 0.527621 0.498E-02 0.013871 0.141E-03 9697.6303 + 42 -231.560743 0.797E-03 0.527804 0.486E-02 0.013869 0.138E-03 9946.6280 + 43 -231.560711 0.778E-03 0.527599 0.475E-02 0.013863 0.135E-03 10230.2870 + 44 -231.560916 0.788E-03 0.528771 0.479E-02 0.013901 0.137E-03 10247.5290 + 45 -231.560925 0.770E-03 0.528779 0.468E-02 0.013902 0.134E-03 10429.7257 + 46 -231.560971 0.756E-03 0.529277 0.460E-02 0.013905 0.131E-03 10448.2011 + 47 -231.561012 0.740E-03 0.529589 0.451E-02 0.013911 0.129E-03 10707.3462 + 48 -231.561250 0.763E-03 0.531048 0.465E-02 0.013952 0.132E-03 10787.6319 + 49 -231.561234 0.747E-03 0.530939 0.455E-02 0.013949 0.130E-03 10860.5202 + 50 -231.561254 0.732E-03 0.530884 0.445E-02 0.013957 0.127E-03 11041.5318 + 51 -231.561258 0.718E-03 0.531014 0.437E-02 0.013956 0.125E-03 11180.4989 + 52 -231.561303 0.705E-03 0.531339 0.430E-02 0.013962 0.122E-03 11255.6446 + 53 -231.561377 0.697E-03 0.531752 0.424E-02 0.013975 0.121E-03 11293.7010 + 54 -231.561369 0.684E-03 0.531643 0.417E-02 0.013975 0.119E-03 11429.0628 + 55 -231.561284 0.676E-03 0.531168 0.412E-02 0.013959 0.118E-03 11547.2142 + 56 -231.561128 0.682E-03 0.530077 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31434.0224 + 945 -231.561087 0.174E-03 0.529551 0.107E-02 0.013932 0.296E-04 31447.1722 + 947 -231.561096 0.174E-03 0.529611 0.107E-02 0.013933 0.296E-04 31484.7013 + 948 -231.561091 0.174E-03 0.529583 0.107E-02 0.013932 0.296E-04 31514.5300 + 951 -231.561085 0.174E-03 0.529537 0.107E-02 0.013931 0.295E-04 31542.2170 + 952 -231.561077 0.173E-03 0.529490 0.107E-02 0.013930 0.295E-04 31550.0962 + 954 -231.561086 0.173E-03 0.529548 0.107E-02 0.013931 0.294E-04 31562.1984 + 957 -231.561072 0.173E-03 0.529473 0.107E-02 0.013929 0.294E-04 31598.9753 + 958 -231.561066 0.173E-03 0.529435 0.107E-02 0.013928 0.294E-04 31608.0139 + 959 -231.561065 0.173E-03 0.529425 0.107E-02 0.013928 0.294E-04 31618.9379 + 961 -231.561059 0.173E-03 0.529393 0.106E-02 0.013926 0.294E-04 31640.6441 + 962 -231.561063 0.173E-03 0.529423 0.106E-02 0.013927 0.293E-04 31666.2035 + 965 -231.561072 0.173E-03 0.529451 0.106E-02 0.013929 0.293E-04 31686.4398 + 966 -231.561079 0.173E-03 0.529491 0.106E-02 0.013930 0.293E-04 31712.0047 + 967 -231.561077 0.172E-03 0.529469 0.106E-02 0.013930 0.293E-04 31723.3226 + 969 -231.561075 0.172E-03 0.529477 0.106E-02 0.013929 0.293E-04 31731.2184 + 971 -231.561065 0.172E-03 0.529415 0.106E-02 0.013928 0.293E-04 31763.7265 + 974 -231.561059 0.172E-03 0.529384 0.106E-02 0.013926 0.292E-04 31801.2706 + 978 -231.561056 0.171E-03 0.529369 0.106E-02 0.013926 0.291E-04 31813.2086 + 979 -231.561067 0.172E-03 0.529434 0.106E-02 0.013928 0.291E-04 31831.7165 + 980 -231.561072 0.171E-03 0.529455 0.106E-02 0.013929 0.291E-04 31839.4723 + 982 -231.561077 0.171E-03 0.529486 0.105E-02 0.013930 0.291E-04 31860.4759 + 985 -231.561074 0.171E-03 0.529480 0.105E-02 0.013929 0.290E-04 31900.7126 + 986 -231.561074 0.171E-03 0.529484 0.105E-02 0.013929 0.290E-04 31902.4080 + 987 -231.561071 0.171E-03 0.529465 0.105E-02 0.013928 0.290E-04 31945.2593 + 988 -231.561068 0.170E-03 0.529449 0.105E-02 0.013928 0.289E-04 31964.3743 + 994 -231.561068 0.170E-03 0.529469 0.105E-02 0.013927 0.288E-04 31970.7352 + 996 -231.561072 0.169E-03 0.529501 0.104E-02 0.013928 0.288E-04 32013.2970 + 999 -231.561086 0.169E-03 0.529573 0.104E-02 0.013931 0.287E-04 32029.2398 + 1000 -231.561081 0.169E-03 0.529537 0.104E-02 0.013930 0.287E-04 32035.3755 + 1003 -231.561092 0.169E-03 0.529613 0.104E-02 0.013931 0.287E-04 32075.5150 + 1011 -231.561083 0.168E-03 0.529571 0.103E-02 0.013930 0.285E-04 32108.3457 + 1012 -231.561093 0.168E-03 0.529632 0.104E-02 0.013931 0.286E-04 32198.4693 + 1021 -231.561058 0.168E-03 0.529424 0.103E-02 0.013925 0.285E-04 32199.8797 + 1028 -231.561073 0.167E-03 0.529525 0.103E-02 0.013928 0.283E-04 32204.6361 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.392882926395402E-002 + ------- + +.. >>>>> [ RES MEM : 26.820213 GB ] [ VIRT MEM : 40.133820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33990.833365 s ] [ CPU TIME: 4229832.089177 s ] <<<<< .. + +* Number of generators 41942993 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.820213 GB ] [ VIRT MEM : 40.133820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33991.780823 s ] [ CPU TIME: 4229833.036474 s ] <<<<< .. + +* Number of selectors 41942993 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9007926881243868 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.47682028 +# PT2 -0.08426145 0.00016687 +# rPT2 -0.08310391 0.00016458 +# +# E+PT2 -231.56108173 0.00016687 +# E+rPT2 -231.55992419 0.00016458 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 7.290795494736491E-003 + E = -231.476820281983 + Variance = 0.529580615791965 +/- 1.028451744080931E-003 + PT norm = 0.118020461208868 +/- 1.199268217128390E-004 + PT2 = -8.426144652810422E-002 +/- 1.668731463839329E-004 + rPT2 = -8.310390640462655E-002 +/- 1.645807295025549E-004 + E+PT2 = -231.561081728511 +/- 1.668731463839329E-004 + E+rPT2 = -231.559924188387 +/- 1.645807295025549E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 28.325882 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34006.853446 s ] [ CPU TIME: 4231415.562237 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 = 203.879818464995 + Ven = -945.361888448256 + Vee = 278.690622315262 + Vecp = 0.000000000000000E+000 + T = 231.314627386017 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.325909 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34075.803053 s ] [ CPU TIME: 4240240.464112 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34075.829048 s ] [ CPU TIME: 4240243.762956 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34075.842617 s ] [ CPU TIME: 4240245.480171 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 28.325912 GB ] [ VIRT MEM : 40.075222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34075.928627 s ] [ CPU TIME: 4240256.385370 s ] <<<<< .. + +* Number of unique alpha determinants 2350502 +* Number of unique beta determinants 2350645 + +.. >>>>> [ RES MEM : 45.166889 GB ] [ VIRT MEM : 63.154255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35625.495070 s ] [ CPU TIME: 4391157.132560 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 129.8385240957141 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4768202820 0.007291 0.234E-02 + 1 -231.4892932360 0.006984 0.178E-03 + 2 -231.4895033076 0.006965 0.119E-04 + 3 -231.4895370607 0.006999 0.148E-05 + 4 -231.4895424782 0.007007 0.380E-06 + 5 -231.4895435623 0.006998 0.631E-07 + 6 -231.4895437670 0.006993 0.137E-07 + 7 -231.4895438077 0.006993 0.260E-08 + 8 -231.4895438156 0.006993 0.469E-09 + 9 -231.4895438170 0.006993 0.907E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 128.255142 GB ] [ VIRT MEM : 175.204414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48847.845405 s ] [ CPU TIME: 5688424.892627 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.880085 GB ] [ VIRT MEM : 61.766895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48854.688569 s ] [ CPU TIME: 5688431.735433 s ] <<<<< .. + +* Energy of state 1 -231.4895438170276 +* S^2 of state 1 0.6992924656129721E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 43.871414 GB ] [ VIRT MEM : 61.766895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49275.317156 s ] [ CPU TIME: 5692330.432900 s ] <<<<< .. + +* Number of generators 83885979 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 42.041294 GB ] [ VIRT MEM : 55.341652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49304.247580 s ] [ CPU TIME: 5693159.467947 s ] <<<<< .. + +* Number of selectors 83885979 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4895438170276 + +.. >>>>> [ RES MEM : 54.713375 GB ] [ VIRT MEM : 68.810410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49358.216268 s ] [ CPU TIME: 5698309.800907 s ] <<<<< .. + +* Number of generators 83885979 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 54.713375 GB ] [ VIRT MEM : 68.810410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49360.514288 s ] [ CPU TIME: 5698312.098679 s ] <<<<< .. + +* Number of selectors 83885979 +* pt2_n_tasks_max 870 +* Number of tasks 85514545 +* Number of fragmented tasks 30350 +* Number of threads for PT2 128 +* Memory (Gb) 81.96722801525146 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== diff --git a/output/benzene.scf.out b/output/benzene.scf.out new file mode 100644 index 0000000..108294c --- /dev/null +++ b/output/benzene.scf.out @@ -0,0 +1,374 @@ +Date: 11/05/2021 17:27:31 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : benzene + + +Task server running : tcp://10.131.12.49:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053364 s ] [ CPU TIME: 0.031117 s ] <<<<< .. + +* mo_num 114 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.374700 s ] [ CPU TIME: 24.198488 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.375538 s ] [ CPU TIME: 24.198780 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.481192 s ] [ CPU TIME: 32.580997 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.481981 s ] [ CPU TIME: 32.684429 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.496642 s ] [ CPU TIME: 34.545110 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.615876 s ] [ CPU TIME: 49.618355 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017460 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.766555 s ] [ CPU TIME: 68.730728 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.814109 s ] [ CPU TIME: 74.701803 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017654 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.820773 s ] [ CPU TIME: 75.537598 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017654 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.836300 s ] [ CPU TIME: 77.509156 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017681 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.841157 s ] [ CPU TIME: 78.126729 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.964833 s ] [ CPU TIME: 93.836244 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017700 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.969237 s ] [ CPU TIME: 94.394021 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.080140 s ] [ CPU TIME: 108.458582 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.095024 s ] [ CPU TIME: 110.353449 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.111715 s ] [ CPU TIME: 112.475785 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.134105 s ] [ CPU TIME: 115.319967 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021286 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.173005 s ] [ CPU TIME: 120.264903 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.187300 s ] [ CPU TIME: 122.081144 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022041 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.189649 s ] [ CPU TIME: 122.377873 s ] <<<<< .. + + AO map initialized : 26357430 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022957 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.192038 s ] [ CPU TIME: 122.684716 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022957 GB ] [ VIRT MEM : 8.905048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.196450 s ] [ CPU TIME: 123.245517 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.029167 GB ] [ VIRT MEM : 9.069336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.284003 s ] [ CPU TIME: 129.332458 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 446.362884000000 s + wall time : 4.30883312225342 s ( x 103.592520604874 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.527121 s ] [ CPU TIME: 572.340779 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.527407 s ] [ CPU TIME: 572.382895 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.530093 s ] [ CPU TIME: 572.723072 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.530909 s ] [ CPU TIME: 572.826905 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.258438 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.531686 s ] [ CPU TIME: 572.924974 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.259762 GB ] [ VIRT MEM : 9.349159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.541867 s ] [ CPU TIME: 574.221420 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.263790 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.618757 s ] [ CPU TIME: 584.050941 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.793972 s ] [ CPU TIME: 606.457291 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.837065 s ] [ CPU TIME: 608.273724 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.837952 s ] [ CPU TIME: 608.274225 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.265896 GB ] [ VIRT MEM : 9.363335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.838767 s ] [ CPU TIME: 608.274486 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.269127 GB ] [ VIRT MEM : 9.366562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.843293 s ] [ CPU TIME: 608.506282 s ] <<<<< .. + + Energy of the guess = -230.722244982503 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -230.7222449857 -0.0000000032 0.0000046324 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.270409 GB ] [ VIRT MEM : 9.366562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.364264 s ] [ CPU TIME: 671.705037 s ] <<<<< .. + + 2 -230.7222449857 -0.0000000000 0.0000011732 0.0000000000 2 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.279972 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.050391 s ] [ CPU TIME: 739.896838 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2379098624 + 2 -11.2373498164 + 3 -11.2373494954 + 4 -11.2361426765 + 5 -11.2361420878 + 6 -11.2355548046 + 7 -1.1494996507 + 8 -1.0137846481 + 9 -1.0137846119 + 10 -0.8223064055 + 11 -0.8223064046 + 12 -0.7069566846 + 13 -0.6416989118 + 14 -0.6158085031 + 15 -0.5852685470 + 16 -0.5852682993 + 17 -0.4997750193 + 18 -0.4911424569 + 19 -0.4911424372 + 20 -0.3338438372 + 21 -0.3338436375 + 22 0.1379133655 + 23 0.1379133721 + 24 0.1829848502 + 25 0.2202640125 + 26 0.2202641195 + 27 0.2561040785 + 28 0.2561040855 + 29 0.2732602421 + 30 0.3519954882 + 31 0.4383079111 + 32 0.4383079165 + 33 0.4707683658 + 34 0.4707683663 + 35 0.5847657789 + 36 0.5901850156 + 37 0.6762554036 + 38 0.6801811621 + 39 0.7128895480 + 40 0.7315802444 + 41 0.7315804538 + 42 0.7415985246 + 43 0.7415986088 + 44 0.7448381024 + 45 0.7452001173 + 46 0.7452001196 + 47 0.8231943766 + 48 0.8231944023 + 49 0.8536231382 + 50 0.8536232451 + 51 0.8902954049 + 52 0.8902956006 + 53 0.9110483849 + 54 0.9901291320 + 55 0.9984369967 + 56 1.0484687774 + 57 1.1071751868 + 58 1.1071752113 + 59 1.1279939647 + 60 1.1528401304 + 61 1.2043615750 + 62 1.2043616320 + 63 1.2460389253 + 64 1.2460391474 + 65 1.2470982891 + 66 1.2470983679 + 67 1.3156355917 + 68 1.3210417390 + 69 1.3210417421 + 70 1.4722193194 + 71 1.5170676819 + 72 1.5170676829 + 73 1.7199385908 + 74 1.7450739868 + 75 1.7450739903 + 76 1.7690395501 + 77 1.8154838205 + 78 1.8732575841 + 79 1.8732576410 + 80 1.9015753901 + 81 1.9015753930 + 82 1.9016451409 + 83 1.9542326409 + 84 1.9542327700 + 85 1.9655627471 + 86 1.9655627494 + 87 1.9656459706 + 88 2.0940985808 + 89 2.0940986609 + 90 2.1291124067 + 91 2.1504136774 + 92 2.1504136828 + 93 2.1691224648 + 94 2.1716120020 + 95 2.1716120123 + 96 2.2706942344 + 97 2.2706943275 + 98 2.2889851806 + 99 2.2889852084 + 100 2.3355834235 + 101 2.5032347554 + 102 2.5688362045 + 103 2.7159959358 + 104 2.7699367317 + 105 2.7699367427 + 106 2.7993652926 + 107 2.7993653229 + 108 2.9761622506 + 109 2.9761622722 + 110 3.0083510621 + 111 3.1448316711 + 112 3.2885498840 + 113 3.2885499192 + 114 4.0471872449 +======== ================ + + +.. >>>>> [ RES MEM : 0.280117 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.063104 s ] [ CPU TIME: 741.526937 s ] <<<<< .. + +* SCF energy -230.7222449856861 + +.. >>>>> [ RES MEM : 0.280342 GB ] [ VIRT MEM : 9.366688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.070491 s ] [ CPU TIME: 840.755349 s ] <<<<< .. + +Wall time: 0:00:21 + diff --git a/output/cyclopentadiene.fci.out b/output/cyclopentadiene.fci.out new file mode 100644 index 0000000..83149e2 --- /dev/null +++ b/output/cyclopentadiene.fci.out @@ -0,0 +1,4504 @@ +Master : irene4720 +Slaves : irene4723,irene4721,irene4722,irene4724 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform cyclopentadiene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:27:54 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : cyclopentadiene + + +Task server running : tcp://10.131.5.1:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.025068 s ] <<<<< .. + +* mo_num 100 + MO map initialized: 12753775 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016373 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088491 s ] [ CPU TIME: 2.588971 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093673 s ] [ CPU TIME: 3.246883 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095498 s ] [ CPU TIME: 3.479798 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097006 s ] [ CPU TIME: 3.671260 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101820 s ] [ CPU TIME: 4.277195 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102561 s ] [ CPU TIME: 4.371593 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103306 s ] [ CPU TIME: 4.464198 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107479 s ] [ CPU TIME: 4.955482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016987 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111455 s ] [ CPU TIME: 5.441424 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116493 s ] [ CPU TIME: 6.033685 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117660 s ] [ CPU TIME: 6.182563 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017193 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121488 s ] [ CPU TIME: 6.659719 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.198363 s ] [ CPU TIME: 11.589091 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200861 s ] [ CPU TIME: 11.891342 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.204417 s ] [ CPU TIME: 12.343570 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207705 s ] [ CPU TIME: 12.762248 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210873 s ] [ CPU TIME: 13.165252 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0783 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10511221 + cpu time : 267.109881000000 s + wall time : 2.76077198982239 s ( x 96.7518802656297 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.173985 GB ] [ VIRT MEM : 8.963657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.864304 s ] [ CPU TIME: 270.827274 s ] <<<<< .. + + Read mo_coef + Buffers : 34.28730 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.957386 GB ] [ VIRT MEM : 12.199894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.992526 s ] [ CPU TIME: 279.665550 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.957386 GB ] [ VIRT MEM : 12.199894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.993710 s ] [ CPU TIME: 279.819266 s ] <<<<< .. + + 32.38095 % in 2.88697791099548 s 132.194458007812 MB + Molecular integrals provided: + Size of MO map 151.104217529297 MB + Number of MO integrals: 7060199 + cpu time : 365.989504000000 s + wall time : 3.84703087806702 s ( x 95.1355774362527 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.744916 s ] [ CPU TIME: 641.857264 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.874470 s ] [ CPU TIME: 658.310759 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.906279 s ] [ CPU TIME: 660.609484 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.909432 s ] [ CPU TIME: 660.609753 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.924026 GB ] [ VIRT MEM : 9.852612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.005980 s ] [ CPU TIME: 660.705263 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.963039 GB ] [ VIRT MEM : 9.895584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.103975 s ] [ CPU TIME: 660.715933 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.963039 GB ] [ VIRT MEM : 9.895584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.104584 s ] [ CPU TIME: 660.716218 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.437231 s ] [ CPU TIME: 701.517409 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.438343 s ] [ CPU TIME: 701.631695 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.462525 s ] [ CPU TIME: 704.026437 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.572431 s ] [ CPU TIME: 717.987810 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.606375 s ] [ CPU TIME: 722.329607 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.607074 s ] [ CPU TIME: 722.419635 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.642371 s ] [ CPU TIME: 726.932758 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.643635 s ] [ CPU TIME: 727.093719 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.643876 s ] [ CPU TIME: 727.125501 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900159770432 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.644793 s ] [ CPU TIME: 727.241783 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 12.402267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.975200 s ] [ CPU TIME: 769.292886 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.402401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.007251 s ] [ CPU TIME: 772.510715 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.008126 s ] [ CPU TIME: 772.624816 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.008867 s ] [ CPU TIME: 772.719077 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.009642 s ] [ CPU TIME: 772.817080 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.010386 s ] [ CPU TIME: 772.912306 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.011054 s ] [ CPU TIME: 772.998351 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.011889 s ] [ CPU TIME: 773.103320 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.012668 s ] [ CPU TIME: 773.202814 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.013470 s ] [ CPU TIME: 773.305356 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.014106 s ] [ CPU TIME: 773.387669 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.140121 GB ] [ VIRT MEM : 12.615376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.030377 s ] [ CPU TIME: 775.297060 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.140121 GB ] [ VIRT MEM : 12.615376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.030807 s ] [ CPU TIME: 775.353455 s ] <<<<< .. + +* Energy of state 1 -192.8083197854752 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.128716 s ] [ CPU TIME: 787.829660 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.129504 s ] [ CPU TIME: 787.931574 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.130346 s ] [ CPU TIME: 788.039327 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.131109 s ] [ CPU TIME: 788.137892 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.140751 GB ] [ VIRT MEM : 13.174183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.131756 s ] [ CPU TIME: 788.219438 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.140976 GB ] [ VIRT MEM : 13.432098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.132840 s ] [ CPU TIME: 788.357351 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8083197854752 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 95 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.142910 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.625400 s ] [ CPU TIME: 836.233524 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.749321 s ] [ CPU TIME: 836.357056 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.749948 s ] [ CPU TIME: 836.357315 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.750626 s ] [ CPU TIME: 836.357562 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.751206 s ] [ CPU TIME: 836.357790 s ] <<<<< .. + + Overlap of perturbed states: + 0.420291901602726 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.1276629947999061E-11 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.80831979 +# PT2 -0.82212173 0.00000000 +# rPT2 -0.57883997 0.00000000 +# +# E+PT2 -193.63044151 0.00000000 +# E+rPT2 -193.38715976 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.808319785475 + Variance = 2.06876511637881 +/- 0.000000000000000E+000 + PT norm = 0.648299237700250 +/- 0.000000000000000E+000 + PT2 = -0.822121726599618 +/- 0.000000000000000E+000 + rPT2 = -0.578839973439190 +/- 0.000000000000000E+000 + E+PT2 = -193.630441512075 +/- 0.000000000000000E+000 + E+rPT2 = -193.387159758914 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.141674 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.048223 s ] [ CPU TIME: 836.654952 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 = 156.890015977043 + Ven = -762.516857095454 + Vee = 220.156694978603 + Vecp = 0.000000000000000E+000 + T = 192.661826354333 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.157722 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.192074 s ] [ CPU TIME: 854.857179 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.196329 s ] [ CPU TIME: 855.395442 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.200353 s ] [ CPU TIME: 855.901631 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.273890 s ] [ CPU TIME: 865.218592 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.159199 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.428495 s ] [ CPU TIME: 885.003826 s ] <<<<< .. + +* Energy of state 1 -192.8283768573108 +* S^2 of state 1 0.1820347637535823E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.159424 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.946832 s ] [ CPU TIME: 913.142280 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 2.159424 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.947279 s ] [ CPU TIME: 913.200440 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8283768573108 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.360963401591195 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3387281363900307E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.82837686 +# PT2 -0.77856882 0.00000000 +# rPT2 -0.57207183 0.00000000 +# +# E+PT2 -193.60694568 0.00000000 +# E+rPT2 -193.40044868 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.820347637535823E-002 + E = -192.828376857311 + Variance = 2.03875788646923 +/- 0.000000000000000E+000 + PT norm = 0.600802298257251 +/- 0.000000000000000E+000 + PT2 = -0.778568819401604 +/- 0.000000000000000E+000 + rPT2 = -0.572071826833350 +/- 0.000000000000000E+000 + E+PT2 = -193.606945676712 +/- 0.000000000000000E+000 + E+rPT2 = -193.400448684144 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.454469335264 + Vee = 220.071405281162 + Vecp = 0.000000000000000E+000 + T = 192.664671219748 + + +Starting slaves + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5788 -194.52368377 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.376671 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.281621 s ] [ CPU TIME: 1050.896088 s ] <<<<< .. + +* Energy of state 1 -192.8393991865325 +* S^2 of state 1 0.9156508296991680E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.376789 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.384662 s ] [ CPU TIME: 1149.041947 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + +.. >>>>> [ RES MEM : 2.376789 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.385070 s ] [ CPU TIME: 1149.096450 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8393991865325 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.335548396431266 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5208428832300611E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.83939919 +# PT2 -0.75543179 0.00000000 +# rPT2 -0.56563416 0.00000000 +# +# E+PT2 -193.59483098 0.00000000 +# E+rPT2 -193.40503334 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 9.156508296991680E-003 + E = -192.839399186533 + Variance = 2.01866079795267 +/- 0.000000000000000E+000 + PT norm = 0.579265393780145 +/- 0.000000000000000E+000 + PT2 = -0.755431792694168 +/- 0.000000000000000E+000 + rPT2 = -0.565634158007876 +/- 0.000000000000000E+000 + E+PT2 = -193.594830979227 +/- 0.000000000000000E+000 + E+rPT2 = -193.405033344540 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.421605694302 + Vee = 220.023820184073 + Vecp = 0.000000000000000E+000 + T = 192.668370346653 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5721 -193.80785626 + -0.5788 -194.17495824 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.377342 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.433069 s ] [ CPU TIME: 1290.779993 s ] <<<<< .. + +* Energy of state 1 -192.8479521819131 +* S^2 of state 1 0.1752693840245459E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.377453 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.419448 s ] [ CPU TIME: 1376.643960 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 12 +* Number of unique alpha determinants 13 + +.. >>>>> [ RES MEM : 2.377525 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.419869 s ] [ CPU TIME: 1376.701292 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8479521819131 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.320285651825332 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6623875053794871E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.84795218 +# PT2 -0.73763574 0.00000000 +# rPT2 -0.55869405 0.00000000 +# +# E+PT2 -193.58558792 0.00000000 +# E+rPT2 -193.40664624 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.752693840245459E-002 + E = -192.847952181913 + Variance = 2.00104724961701 +/- 0.000000000000000E+000 + PT norm = 0.565937851557335 +/- 0.000000000000000E+000 + PT2 = -0.737635742186237 +/- 0.000000000000000E+000 + rPT2 = -0.558694053189501 +/- 0.000000000000000E+000 + E+PT2 = -193.585587924099 +/- 0.000000000000000E+000 + E+rPT2 = -193.406646235103 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.491948123739 + Vee = 220.050244354826 + Vecp = 0.000000000000000E+000 + T = 192.703735609956 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5656 -193.53648755 + -0.5721 -193.66431280 + -0.5788 -193.93527419 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.383530 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.750495 s ] [ CPU TIME: 1594.063264 s ] <<<<< .. + +* Energy of state 1 -192.8581877357379 +* S^2 of state 1 0.7538379459112014E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.383991 GB ] [ VIRT MEM : 13.930252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.560052 s ] [ CPU TIME: 1700.388131 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 23 +* Number of unique alpha determinants 23 + +.. >>>>> [ RES MEM : 2.383991 GB ] [ VIRT MEM : 13.930252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.560591 s ] [ CPU TIME: 1700.458666 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8581877357379 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.305385108086305 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8302689771927727E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.85818774 +# PT2 -0.71894879 0.00000000 +# rPT2 -0.55075608 0.00000000 +# +# E+PT2 -193.57713653 0.00000000 +# E+rPT2 -193.40894382 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 7.538379459112014E-003 + E = -192.858187735738 + Variance = 1.97888601173496 +/- 0.000000000000000E+000 + PT norm = 0.552616601348806 +/- 0.000000000000000E+000 + PT2 = -0.718948790265052 +/- 0.000000000000000E+000 + rPT2 = -0.550756084018019 +/- 0.000000000000000E+000 + E+PT2 = -193.577136526003 +/- 0.000000000000000E+000 + E+rPT2 = -193.408943819756 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.532178386840 + Vee = 220.058263213519 + Vecp = 0.000000000000000E+000 + T = 192.725711460540 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5587 -193.56835597 + -0.5656 -193.55398516 + -0.5721 -193.61782268 + -0.5788 -193.80101950 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.388836 GB ] [ VIRT MEM : 14.088352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.600731 s ] [ CPU TIME: 1791.985726 s ] <<<<< .. + +* Energy of state 1 -192.8688492856418 +* S^2 of state 1 0.2392091296877913E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.388950 GB ] [ VIRT MEM : 14.088535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.126422 s ] [ CPU TIME: 1858.731559 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 41 +* Number of unique alpha determinants 41 + +.. >>>>> [ RES MEM : 2.388950 GB ] [ VIRT MEM : 14.088535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.126888 s ] [ CPU TIME: 1858.794400 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8688492856418 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.292272657959606 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1004191636534090 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.86884929 +# PT2 -0.70072052 0.00000000 +# rPT2 -0.54223892 0.00000000 +# +# E+PT2 -193.56956981 0.00000000 +# E+rPT2 -193.41108820 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.392091296877913E-003 + E = -192.868849285642 + Variance = 1.95565603431227 +/- 0.000000000000000E+000 + PT norm = 0.540622472673497 +/- 0.000000000000000E+000 + PT2 = -0.700720524427079 +/- 0.000000000000000E+000 + rPT2 = -0.542238915379870 +/- 0.000000000000000E+000 + E+PT2 = -193.569569810069 +/- 0.000000000000000E+000 + E+rPT2 = -193.411088201022 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.570449164025 + Vee = 220.064747772627 + Vecp = 0.000000000000000E+000 + T = 192.746836128713 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5508 -193.54760857 + -0.5587 -193.55739247 + -0.5656 -193.55323047 + -0.5721 -193.59283539 + -0.5788 -193.72102758 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.394264 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.110131 s ] [ CPU TIME: 1958.197378 s ] <<<<< .. + +* Energy of state 1 -192.8827031057685 +* S^2 of state 1 0.1251145745184865E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.394318 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.221900 s ] [ CPU TIME: 1972.336060 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 72 +* Number of unique alpha determinants 72 + +.. >>>>> [ RES MEM : 2.394318 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.222444 s ] [ CPU TIME: 1972.409459 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8827031057685 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.277849472488507 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1228602242923606 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.88270311 +# PT2 -0.67859829 0.00000000 +# rPT2 -0.53104712 0.00000000 +# +# E+PT2 -193.56130139 0.00000000 +# E+rPT2 -193.41375023 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.251145745184865E-002 + E = -192.882703105768 + Variance = 1.92420132113278 +/- 0.000000000000000E+000 + PT norm = 0.527114287881203 +/- 0.000000000000000E+000 + PT2 = -0.678598288448314 +/- 0.000000000000000E+000 + rPT2 = -0.531047124922155 +/- 0.000000000000000E+000 + E+PT2 = -193.561301394217 +/- 0.000000000000000E+000 + E+rPT2 = -193.413750230691 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.554791393719 + Vee = 220.031588692883 + Vecp = 0.000000000000000E+000 + T = 192.750483618024 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5422 -193.54006275 + -0.5508 -193.54311255 + -0.5587 -193.54958219 + -0.5656 -193.54928586 + -0.5721 -193.57495321 + -0.5788 -193.66393975 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.402313 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.217229 s ] [ CPU TIME: 2183.995296 s ] <<<<< .. + +* Energy of state 1 -192.9018454886031 +* S^2 of state 1 0.2088573442773078E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.402454 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.797355 s ] [ CPU TIME: 2230.366940 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 122 +* Number of unique alpha determinants 122 + +.. >>>>> [ RES MEM : 2.402454 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.797945 s ] [ CPU TIME: 2230.444577 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9018454886031 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.258759105503331 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1535653341830933 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.90184549 +# PT2 -0.64889415 0.00000000 +# rPT2 -0.51550304 0.00000000 +# +# E+PT2 -193.55073964 0.00000000 +# E+rPT2 -193.41734853 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.088573442773078E-002 + E = -192.901845488603 + Variance = 1.88101164734146 +/- 0.000000000000000E+000 + PT norm = 0.508683698877142 +/- 0.000000000000000E+000 + PT2 = -0.648894150938441 +/- 0.000000000000000E+000 + rPT2 = -0.515503044308842 +/- 0.000000000000000E+000 + E+PT2 = -193.550739639542 +/- 0.000000000000000E+000 + E+rPT2 = -193.417348532912 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.681505331236 + Vee = 220.086424003942 + Vecp = 0.000000000000000E+000 + T = 192.803219861647 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5310 -193.53668243 + -0.5422 -193.53798158 + -0.5508 -193.53998005 + -0.5587 -193.54413036 + -0.5656 -193.54505673 + -0.5721 -193.56157015 + -0.5788 -193.62135904 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.419952 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.082464 s ] [ CPU TIME: 2491.677501 s ] <<<<< .. + +* Energy of state 1 -192.9284862087562 +* S^2 of state 1 0.2602500585343028E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.419975 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.887322 s ] [ CPU TIME: 2529.080840 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 217 +* Number of unique alpha determinants 218 + +.. >>>>> [ RES MEM : 2.419975 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.888084 s ] [ CPU TIME: 2529.181021 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9284862087562 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.234006733471806 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1957694821236973 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.92848621 +# PT2 -0.60916679 0.00000000 +# rPT2 -0.49364949 0.00000000 +# +# E+PT2 -193.53765300 0.00000000 +# E+rPT2 -193.42213570 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.602500585343028E-002 + E = -192.928486208756 + Variance = 1.82205046339568 +/- 0.000000000000000E+000 + PT norm = 0.483742424717747 +/- 0.000000000000000E+000 + PT2 = -0.609166793487923 +/- 0.000000000000000E+000 + rPT2 = -0.493649489070508 +/- 0.000000000000000E+000 + E+PT2 = -193.537653002244 +/- 0.000000000000000E+000 + E+rPT2 = -193.422135697827 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.678302482146 + Vee = 220.035012368672 + Vecp = 0.000000000000000E+000 + T = 192.824787927674 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5155 -193.53027286 + -0.5310 -193.53268892 + -0.5422 -193.53433183 + -0.5508 -193.53606102 + -0.5587 -193.53896949 + -0.5656 -193.54026446 + -0.5721 -193.55082470 + =========== =================== + +* Number of unique alpha determinants 349 +* Number of unique beta determinants 349 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.422298 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.051750 s ] [ CPU TIME: 2720.830024 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.074772 s ] [ CPU TIME: 2723.757596 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.075659 s ] [ CPU TIME: 2723.870270 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.076361 s ] [ CPU TIME: 2723.959792 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.138050 s ] [ CPU TIME: 2731.795091 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.138340 s ] [ CPU TIME: 2731.831594 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3768347203731537E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -192.9284862088 0.026025 0.190E-01 + 1 -192.9640934494 0.035531 0.100E-03 + 2 -192.9642300508 0.036370 0.173E-05 + 3 -192.9642322029 0.036429 0.346E-07 + 4 -192.9642322481 0.036438 0.503E-09 + 5 -192.9642322488 0.036439 0.785E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.424171 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.156356 s ] [ CPU TIME: 2734.133658 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.424171 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.156619 s ] [ CPU TIME: 2734.169226 s ] <<<<< .. + +* Energy of state 1 -192.9642322487828 +* S^2 of state 1 0.3643876518747932E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.424385 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.293644 s ] [ CPU TIME: 2751.182526 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.424385 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.349497 s ] [ CPU TIME: 2758.329353 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9642322487828 + +.. >>>>> [ RES MEM : 2.424580 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.388867 s ] [ CPU TIME: 2763.368150 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + +.. >>>>> [ RES MEM : 2.424580 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.439156 s ] [ CPU TIME: 2769.802314 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3415827304124832E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.523923 0.247E-03 1.743507 0.127E-02 0.205209 0.777E-04 1.5222 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.205172293349881 + ------- + +.. >>>>> [ RES MEM : 2.442722 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.509735 s ] [ CPU TIME: 3012.096289 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.442722 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.557192 s ] [ CPU TIME: 3018.164731 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2513333516786306 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.96423225 +# PT2 -0.55971679 0.00009242 +# rPT2 -0.46442886 0.00007668 +# +# E+PT2 -193.52394904 0.00009242 +# E+rPT2 -193.42866111 0.00007668 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.643876518747932E-002 + E = -192.964232248783 + Variance = 1.74423719664379 +/- 3.844959747324440E-004 + PT norm = 0.452959483121704 +/- 3.475808581850396E-005 + PT2 = -0.559716791116900 +/- 9.241680914353732E-005 + rPT2 = -0.464428857355423 +/- 7.668348306170961E-005 + E+PT2 = -193.523949039900 +/- 9.241680914353732E-005 + E+rPT2 = -193.428661106138 +/- 7.668348306170961E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.655735320026 + Vee = 219.956515422827 + Vecp = 0.000000000000000E+000 + T = 192.844971671373 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4936 -193.53237508 + -0.5155 -193.53155999 + -0.5310 -193.53232611 + -0.5422 -193.53322402 + -0.5508 -193.53431460 + -0.5587 -193.53616444 + -0.5656 -193.53722614 + =========== =================== + +* Number of unique alpha determinants 589 +* Number of unique beta determinants 589 + +.. >>>>> [ RES MEM : 2.443932 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.940217 s ] [ CPU TIME: 3134.460364 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6820999085903168E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -192.9642322488 0.036439 0.218E-01 + 1 -193.0082167079 0.042798 0.218E-03 + 2 -193.0084496430 0.043247 0.241E-05 + 3 -193.0084533038 0.043309 0.565E-07 + 4 -193.0084533849 0.043309 0.816E-09 + 5 -193.0084533862 0.043309 0.113E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.445431 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.971213 s ] [ CPU TIME: 3138.419350 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.445431 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.971478 s ] [ CPU TIME: 3138.455946 s ] <<<<< .. + +* Energy of state 1 -193.0084533861605 +* S^2 of state 1 0.4330908493325520E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.445595 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.385201 s ] [ CPU TIME: 3190.168675 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.445595 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.428876 s ] [ CPU TIME: 3195.758509 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0084533861605 + +.. >>>>> [ RES MEM : 2.445660 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.470260 s ] [ CPU TIME: 3201.052518 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + +.. >>>>> [ RES MEM : 2.445660 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.518963 s ] [ CPU TIME: 3207.286098 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5871238261461258E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.510456 0.789E-03 1.644289 0.336E-02 0.173985 0.244E-03 2.4029 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.174298319408041 + ------- + +.. >>>>> [ RES MEM : 2.501152 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.565619 s ] [ CPU TIME: 3575.922572 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.501152 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.614908 s ] [ CPU TIME: 3582.229732 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3185152376046112 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.00845339 +# PT2 -0.50283371 0.00013386 +# rPT2 -0.42819929 0.00011399 +# +# E+PT2 -193.51128710 0.00013386 +# E+rPT2 -193.43665268 0.00011399 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.330908493325520E-002 + E = -193.008453386161 + Variance = 1.64616229654429 +/- 7.570566659423920E-004 + PT norm = 0.417490502177044 +/- 4.671386247793465E-005 + PT2 = -0.502833709248693 +/- 1.338638989894357E-004 + rPT2 = -0.428199292239616 +/- 1.139947973841230E-004 + E+PT2 = -193.511287095409 +/- 1.338638989894357E-004 + E+rPT2 = -193.436652678400 +/- 1.139947973841230E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.696081309608 + Vee = 219.913307499981 + Vecp = 0.000000000000000E+000 + T = 192.884304446423 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4644 -193.53110553 + -0.4936 -193.53162065 + -0.5155 -193.53144178 + -0.5310 -193.53186629 + -0.5422 -193.53243093 + -0.5508 -193.53314855 + -0.5587 -193.53435413 + =========== =================== + +* Number of unique alpha determinants 1014 +* Number of unique beta determinants 1014 + +.. >>>>> [ RES MEM : 2.502083 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.608758 s ] [ CPU TIME: 3707.984072 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1263761147856712E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.0084533862 0.043309 0.241E-01 + 1 -193.0611790241 0.048013 0.211E-03 + 2 -193.0614616834 0.048232 0.283E-05 + 3 -193.0614663866 0.048319 0.623E-07 + 4 -193.0614664901 0.048320 0.118E-08 + 5 -193.0614664920 0.048322 0.170E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.505760 GB ] [ VIRT MEM : 15.102203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.647763 s ] [ CPU TIME: 3712.974635 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.504208 GB ] [ VIRT MEM : 15.098518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.648305 s ] [ CPU TIME: 3713.045796 s ] <<<<< .. + +* Energy of state 1 -193.0614664920411 +* S^2 of state 1 0.4832249308103995E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.504486 GB ] [ VIRT MEM : 15.098759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.628055 s ] [ CPU TIME: 3796.877687 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.504486 GB ] [ VIRT MEM : 15.098759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.700604 s ] [ CPU TIME: 3806.160892 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0614664920411 + +.. >>>>> [ RES MEM : 2.502239 GB ] [ VIRT MEM : 15.097935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.745701 s ] [ CPU TIME: 3811.932282 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + +.. >>>>> [ RES MEM : 2.502239 GB ] [ VIRT MEM : 15.097935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.792404 s ] [ CPU TIME: 3817.909636 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1078201547265053 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.501768 0.868E-04 1.531620 0.160E-02 0.142682 0.867E-04 4.1543 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.142680760334906 + ------- + +.. >>>>> [ RES MEM : 2.614059 GB ] [ VIRT MEM : 15.211338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.615456 s ] [ CPU TIME: 4420.809200 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.614059 GB ] [ VIRT MEM : 15.211338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.662082 s ] [ CPU TIME: 4426.775799 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3967029667298540 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.06146649 +# PT2 -0.43990909 0.00021582 +# rPT2 -0.38497987 0.00018887 +# +# E+PT2 -193.50137558 0.00021582 +# E+rPT2 -193.44644636 0.00018887 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.832249308103995E-002 + E = -193.061466492041 + Variance = 1.52818783524569 +/- 9.584127156702961E-004 + PT norm = 0.377731068797506 +/- 7.604494670645190E-005 + PT2 = -0.439909091984066 +/- 2.158186116861224E-004 + rPT2 = -0.384979871241671 +/- 1.888704344885168E-004 + E+PT2 = -193.501375584025 +/- 2.158186116861224E-004 + E+rPT2 = -193.446446363283 +/- 1.888704344885168E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.656279827882 + Vee = 219.807098109230 + Vecp = 0.000000000000000E+000 + T = 192.897699249567 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4282 -193.53368426 + -0.4644 -193.53262468 + -0.4936 -193.53243112 + -0.5155 -193.53216390 + -0.5310 -193.53229505 + -0.5422 -193.53258020 + -0.5508 -193.53300350 + =========== =================== + +* Number of unique alpha determinants 1695 +* Number of unique beta determinants 1695 + +.. >>>>> [ RES MEM : 2.614632 GB ] [ VIRT MEM : 15.209839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.335465 s ] [ CPU TIME: 4508.533001 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2338376641273499E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.0614664920 0.048322 0.252E-01 + 1 -193.1221925017 0.048599 0.943E-03 + 2 -193.1227118366 0.047139 0.192E-04 + 3 -193.1227362382 0.047197 0.304E-06 + 4 -193.1227367258 0.047179 0.608E-08 + 5 -193.1227367368 0.047175 0.144E-09 + 6 -193.1227367370 0.047176 0.297E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.622673 GB ] [ VIRT MEM : 15.219627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.424722 s ] [ CPU TIME: 4519.931444 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.620224 GB ] [ VIRT MEM : 15.214733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.425376 s ] [ CPU TIME: 4520.018051 s ] <<<<< .. + +* Energy of state 1 -193.1227367370415 +* S^2 of state 1 0.4717562912624106E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.621433 GB ] [ VIRT MEM : 15.215210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.312619 s ] [ CPU TIME: 4603.104108 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.621635 GB ] [ VIRT MEM : 15.215210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.357682 s ] [ CPU TIME: 4608.870126 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -193.1227367370415 + +.. >>>>> [ RES MEM : 2.615795 GB ] [ VIRT MEM : 15.210140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.399794 s ] [ CPU TIME: 4614.259991 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.612099 GB ] [ VIRT MEM : 15.206406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.443132 s ] [ CPU TIME: 4619.808246 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10732 +* Number of fragmented tasks 492 +* Number of threads for PT2 128 +* Memory (Gb) 0.2061014503240585 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.496279 0.492E-03 1.390310 0.233E-02 0.112211 0.214E-03 4.4531 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.112269076674070 + ------- + +.. >>>>> [ RES MEM : 2.841793 GB ] [ VIRT MEM : 15.441284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.637062 s ] [ CPU TIME: 5249.404007 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.841793 GB ] [ VIRT MEM : 15.441284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.679932 s ] [ CPU TIME: 5254.891880 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4834461492059787 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.12273674 +# PT2 -0.37366577 0.00020237 +# rPT2 -0.33594908 0.00018194 +# +# E+PT2 -193.49640251 0.00020237 +# E+rPT2 -193.45868581 0.00018194 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.717562912624106E-002 + E = -193.122736737042 + Variance = 1.38999648809668 +/- 1.173795135717218E-003 + PT norm = 0.335065779622554 +/- 8.479173928107364E-005 + PT2 = -0.373665768490556 +/- 2.023670037422012E-004 + rPT2 = -0.335949075926752 +/- 1.819406904193751E-004 + E+PT2 = -193.496402505532 +/- 2.023670037422012E-004 + E+rPT2 = -193.458685812968 +/- 1.819406904193751E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.642519648843 + Vee = 219.715159797498 + Vecp = 0.000000000000000E+000 + T = 192.914607137261 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3850 -193.54254804 + -0.4282 -193.53884004 + -0.4644 -193.53676674 + -0.4936 -193.53574122 + -0.5155 -193.53504159 + -0.5310 -193.53476979 + -0.5422 -193.53471804 + =========== =================== + +* Number of unique alpha determinants 2856 +* Number of unique beta determinants 2856 + +.. >>>>> [ RES MEM : 2.844353 GB ] [ VIRT MEM : 15.437374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.375857 s ] [ CPU TIME: 5343.464634 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4382104054093361E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.1227367370 0.047176 0.250E-01 + 1 -193.1899585155 0.042778 0.424E-03 + 2 -193.1903897888 0.042155 0.781E-05 + 3 -193.1904023973 0.042096 0.141E-06 + 4 -193.1904026471 0.042073 0.294E-08 + 5 -193.1904026526 0.042070 0.807E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.857620 GB ] [ VIRT MEM : 15.463760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.537435 s ] [ CPU TIME: 5364.138754 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.851223 GB ] [ VIRT MEM : 15.448120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.538655 s ] [ CPU TIME: 5364.297390 s ] <<<<< .. + +* Energy of state 1 -193.1904026526046 +* S^2 of state 1 0.4207037208454435E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.850990 GB ] [ VIRT MEM : 15.445164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.237840 s ] [ CPU TIME: 5437.474166 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.850990 GB ] [ VIRT MEM : 15.445164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.294739 s ] [ CPU TIME: 5444.755715 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -193.1904026526046 + +.. >>>>> [ RES MEM : 2.844208 GB ] [ VIRT MEM : 15.439384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.344322 s ] [ CPU TIME: 5451.100297 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.840477 GB ] [ VIRT MEM : 15.435650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.389863 s ] [ CPU TIME: 5456.930749 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21884 +* Number of fragmented tasks 702 +* Number of threads for PT2 128 +* Memory (Gb) 0.4025968298316002 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.495148 0.103E-02 1.231395 0.537E-02 0.083743 0.231E-03 5.8923 + 22 -193.495755 0.304E-03 1.228903 0.157E-02 0.084125 0.788E-04 6.9116 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.413525941144577E-002 + ------- + +.. >>>>> [ RES MEM : 3.170258 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.801233 s ] [ CPU TIME: 6488.351011 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.170258 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.850752 s ] [ CPU TIME: 6494.691880 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5756036894483069 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.19040265 +# PT2 -0.30541409 0.00028376 +# rPT2 -0.28171216 0.00026174 +# +# E+PT2 -193.49581674 0.00028376 +# E+rPT2 -193.47211481 0.00026174 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.207037208454435E-002 + E = -193.190402652605 + Variance = 1.22932286558143 +/- 1.465059748306106E-003 + PT norm = 0.290060785718176 +/- 1.287598902213354E-004 + PT2 = -0.305414086557423 +/- 2.837609363870304E-004 + rPT2 = -0.281712160826893 +/- 2.617394222018739E-004 + E+PT2 = -193.495816739162 +/- 2.837609363870304E-004 + E+rPT2 = -193.472114813432 +/- 2.617394222018739E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.625525591716 + Vee = 219.596567413392 + Vecp = 0.000000000000000E+000 + T = 192.948539548677 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3359 -193.54186643 + -0.3850 -193.54214955 + -0.4282 -193.54042160 + -0.4644 -193.53891792 + -0.4936 -193.53794290 + -0.5155 -193.53722518 + -0.5310 -193.53683716 + =========== =================== + +* Number of unique alpha determinants 5006 +* Number of unique beta determinants 5006 + +.. >>>>> [ RES MEM : 3.173286 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.257709 s ] [ CPU TIME: 6546.610039 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8379277214407921E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.1904026526 0.042070 0.228E-01 + 1 -193.2596636201 0.033682 0.538E-03 + 2 -193.2601782027 0.032785 0.844E-05 + 3 -193.2601939545 0.032624 0.188E-06 + 4 -193.2601943279 0.032596 0.587E-08 + 5 -193.2601943394 0.032593 0.181E-09 + 6 -193.2601943397 0.032592 0.513E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.199726 GB ] [ VIRT MEM : 15.809715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.671345 s ] [ CPU TIME: 6599.550749 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.185135 GB ] [ VIRT MEM : 15.777481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.673526 s ] [ CPU TIME: 6599.833625 s ] <<<<< .. + +* Energy of state 1 -193.2601943397122 +* S^2 of state 1 0.3259244738138721E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.166653 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.496056 s ] [ CPU TIME: 6695.405439 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.166653 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.543894 s ] [ CPU TIME: 6701.528289 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -193.2601943397122 + +.. >>>>> [ RES MEM : 3.170658 GB ] [ VIRT MEM : 15.761635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.587857 s ] [ CPU TIME: 6707.154703 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.167130 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.632989 s ] [ CPU TIME: 6712.931296 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 56813 +* Number of fragmented tasks 12988 +* Number of threads for PT2 128 +* Memory (Gb) 0.7955875888466835 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.497950 0.174E-02 1.046684 0.107E-01 0.059543 0.455E-03 6.8450 + 18 -193.498936 0.581E-03 1.045747 0.276E-02 0.059992 0.157E-03 8.0612 + 20 -193.498769 0.534E-03 1.044896 0.255E-02 0.059966 0.143E-03 9.2615 + 25 -193.498491 0.433E-03 1.043850 0.212E-02 0.059888 0.116E-03 10.4511 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.986709631075616E-002 + ------- + +.. >>>>> [ RES MEM : 3.770657 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.146583 s ] [ CPU TIME: 8131.663295 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.770657 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.209967 s ] [ CPU TIME: 8139.777426 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6678614431817484 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.26019434 +# PT2 -0.23817832 0.00043312 +# rPT2 -0.22472470 0.00040865 +# +# E+PT2 -193.49837265 0.00043312 +# E+rPT2 -193.48491904 0.00040865 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.259244738138721E-002 + E = -193.260194339712 + Variance = 1.04314146548635 +/- 2.156144887829058E-003 + PT norm = 0.244677535361864 +/- 2.313318616050844E-004 + PT2 = -0.238178315014423 +/- 4.331156292488487E-004 + rPT2 = -0.224724699769893 +/- 4.086508872258244E-004 + E+PT2 = -193.498372654727 +/- 4.331156292488487E-004 + E+rPT2 = -193.484919039482 +/- 4.086508872258244E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.653889392096 + Vee = 219.505685752157 + Vecp = 0.000000000000000E+000 + T = 192.997993323183 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2817 -193.53541130 + -0.3359 -193.53810805 + -0.3850 -193.53938515 + -0.4282 -193.53905844 + -0.4644 -193.53840554 + -0.4936 -193.53786972 + -0.5155 -193.53741681 + =========== =================== + +* Number of unique alpha determinants 9482 +* Number of unique beta determinants 9482 + +.. >>>>> [ RES MEM : 3.776909 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.931789 s ] [ CPU TIME: 8231.837235 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1646600477397442 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.2601943397 0.032592 0.189E-01 + 1 -193.3249344985 0.021169 0.420E-03 + 2 -193.3254142463 0.020552 0.749E-05 + 3 -193.3254293643 0.020435 0.193E-06 + 4 -193.3254297701 0.020414 0.649E-08 + 5 -193.3254297837 0.020411 0.220E-09 + 6 -193.3254297841 0.020411 0.756E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.845825 GB ] [ VIRT MEM : 16.457092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.448958 s ] [ CPU TIME: 8425.826284 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.816570 GB ] [ VIRT MEM : 16.392632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.453071 s ] [ CPU TIME: 8426.355590 s ] <<<<< .. + +* Energy of state 1 -193.3254297841038 +* S^2 of state 1 0.2041101757722676E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.777828 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.579915 s ] [ CPU TIME: 8534.495564 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.777828 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.635708 s ] [ CPU TIME: 8541.635772 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -193.3254297841038 + +.. >>>>> [ RES MEM : 3.789307 GB ] [ VIRT MEM : 16.359447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.690367 s ] [ CPU TIME: 8548.630734 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.789307 GB ] [ VIRT MEM : 16.359447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.735292 s ] [ CPU TIME: 8554.378650 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 130516 +* Number of fragmented tasks 20605 +* Number of threads for PT2 128 +* Memory (Gb) 1.581569106876850 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.502928 0.378E-02 0.844398 0.216E-01 0.040731 0.742E-03 7.7949 + 5 -193.503588 0.186E-02 0.849091 0.112E-01 0.040843 0.340E-03 9.0294 + 6 -193.503503 0.150E-02 0.850495 0.914E-02 0.040768 0.285E-03 10.5095 + 7 -193.503492 0.127E-02 0.850159 0.779E-02 0.040796 0.239E-03 11.9659 + 8 -193.503881 0.117E-02 0.851167 0.678E-02 0.040922 0.244E-03 13.4172 + 9 -193.503969 0.101E-02 0.852958 0.620E-02 0.040882 0.203E-03 14.8136 + 11 -193.504211 0.842E-03 0.854198 0.506E-02 0.040934 0.183E-03 16.7675 + 12 -193.504662 0.828E-03 0.857237 0.532E-02 0.041003 0.164E-03 18.1928 + 13 -193.504558 0.767E-03 0.857005 0.489E-02 0.040969 0.155E-03 19.5319 + 14 -193.504783 0.745E-03 0.858383 0.473E-02 0.041004 0.147E-03 21.1177 + 15 -193.504844 0.696E-03 0.859631 0.458E-02 0.040990 0.138E-03 22.1534 + 18 -193.504951 0.688E-03 0.861476 0.456E-02 0.040954 0.139E-03 24.6106 + 19 -193.505020 0.654E-03 0.861973 0.434E-02 0.040961 0.131E-03 25.7259 + 20 -193.504783 0.664E-03 0.860725 0.431E-02 0.040916 0.132E-03 27.1941 + 22 -193.504648 0.621E-03 0.859646 0.405E-02 0.040897 0.122E-03 29.0537 + 24 -193.504435 0.592E-03 0.857486 0.407E-02 0.040891 0.112E-03 31.2260 + 26 -193.504115 0.590E-03 0.854802 0.403E-02 0.040866 0.111E-03 32.6956 + 27 -193.504213 0.576E-03 0.854893 0.388E-02 0.040902 0.112E-03 34.1149 + 28 -193.504181 0.556E-03 0.854691 0.375E-02 0.040897 0.108E-03 35.9574 + 30 -193.504251 0.530E-03 0.854819 0.350E-02 0.040923 0.107E-03 38.2640 + 32 -193.504172 0.499E-03 0.854401 0.329E-02 0.040910 0.101E-03 40.8436 + 34 -193.504144 0.471E-03 0.854403 0.312E-02 0.040896 0.951E-04 43.1642 + 36 -193.504172 0.433E-03 0.854405 0.287E-02 0.040907 0.863E-04 45.0128 + 37 -193.504247 0.428E-03 0.854777 0.282E-02 0.040925 0.857E-04 46.0162 + 39 -193.504339 0.420E-03 0.855539 0.275E-02 0.040935 0.841E-04 47.3767 + 41 -193.504303 0.401E-03 0.855097 0.267E-02 0.040935 0.800E-04 49.5240 + 42 -193.504321 0.392E-03 0.855313 0.262E-02 0.040931 0.782E-04 50.9413 + 43 -193.504334 0.375E-03 0.855718 0.250E-02 0.040915 0.743E-04 52.5104 + 45 -193.504444 0.366E-03 0.856388 0.244E-02 0.040933 0.721E-04 53.7147 + 47 -193.504482 0.321E-03 0.856706 0.226E-02 0.040939 0.589E-04 55.5265 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.094456409733820E-002 + ------- + +.. >>>>> [ RES MEM : 4.964809 GB ] [ VIRT MEM : 17.532722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.914335 s ] [ CPU TIME: 15797.759914 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.964809 GB ] [ VIRT MEM : 17.532722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.984731 s ] [ CPU TIME: 15806.769583 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7503709701886189 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.32542978 +# PT2 -0.17907279 0.00031516 +# rPT2 -0.17202913 0.00030277 +# +# E+PT2 -193.50450257 0.00031516 +# E+rPT2 -193.49745892 0.00030277 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.041101757722676E-002 + E = -193.325429784104 + Variance = 0.856755332880216 +/- 2.208206161730032E-003 + PT norm = 0.202347631805609 +/- 1.431404229439584E-004 + PT2 = -0.179072790631477 +/- 3.151629186363774E-004 + rPT2 = -0.172029132777845 +/- 3.027662850707837E-004 + E+PT2 = -193.504502574735 +/- 3.151629186363774E-004 + E+rPT2 = -193.497458916882 +/- 3.027662850707837E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.725079253223 + Vee = 219.452286136474 + Vecp = 0.000000000000000E+000 + T = 193.057347355602 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2247 -193.53839641 + -0.2817 -193.53706835 + -0.3359 -193.53796059 + -0.3850 -193.53872973 + -0.4282 -193.53864740 + -0.4644 -193.53828777 + -0.4936 -193.53794752 + =========== =================== + +* Number of unique alpha determinants 20174 +* Number of unique beta determinants 20174 + +.. >>>>> [ RES MEM : 4.940296 GB ] [ VIRT MEM : 17.496117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.702452 s ] [ CPU TIME: 16017.921506 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3355277441442013 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3254297841 0.020411 0.130E-01 + 1 -193.3745717286 0.008572 0.304E-03 + 2 -193.3749415640 0.008211 0.657E-05 + 3 -193.3749543857 0.008155 0.194E-06 + 4 -193.3749548260 0.008146 0.681E-08 + 5 -193.3749548409 0.008144 0.273E-09 + 6 -193.3749548415 0.008144 0.113E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.035305 GB ] [ VIRT MEM : 17.678204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.378703 s ] [ CPU TIME: 16723.596999 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.898617 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.393036 s ] [ CPU TIME: 16725.444430 s ] <<<<< .. + +* Energy of state 1 -193.3749548414950 +* S^2 of state 1 0.8144273950659352E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.893360 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.173568 s ] [ CPU TIME: 16821.581542 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.893360 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.262921 s ] [ CPU TIME: 16833.017393 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -193.3749548414950 + +.. >>>>> [ RES MEM : 4.914654 GB ] [ VIRT MEM : 17.484840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.334743 s ] [ CPU TIME: 16842.209613 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.914654 GB ] [ VIRT MEM : 17.484840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.380860 s ] [ CPU TIME: 16848.111658 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 270631 +* Number of fragmented tasks 29149 +* Number of threads for PT2 128 +* Memory (Gb) 3.153532142937183 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.510883 0.774E-03 0.708656 0.470E-02 0.028306 0.407E-03 8.0444 + 13 -193.509498 0.571E-03 0.700911 0.351E-02 0.028054 0.142E-03 10.0414 + 14 -193.509763 0.593E-03 0.702373 0.357E-02 0.028098 0.139E-03 11.2968 + 17 -193.510366 0.581E-03 0.704849 0.337E-02 0.028248 0.131E-03 12.9971 + 22 -193.510041 0.512E-03 0.704791 0.331E-02 0.028140 0.111E-03 14.0221 + 25 -193.509800 0.501E-03 0.702889 0.325E-02 0.028111 0.101E-03 16.1797 + 29 -193.510172 0.480E-03 0.705163 0.306E-02 0.028176 0.984E-04 17.4826 + 31 -193.510145 0.449E-03 0.704527 0.291E-02 0.028188 0.930E-04 18.8758 + 34 -193.510090 0.418E-03 0.703878 0.270E-02 0.028184 0.868E-04 20.4642 + 35 -193.510166 0.413E-03 0.704366 0.267E-02 0.028193 0.847E-04 22.6925 + 42 -193.510320 0.366E-03 0.704928 0.229E-02 0.028240 0.776E-04 23.9743 + 44 -193.510287 0.352E-03 0.704607 0.223E-02 0.028238 0.741E-04 25.0145 + 45 -193.510185 0.359E-03 0.704183 0.223E-02 0.028214 0.765E-04 26.7241 + 50 -193.510019 0.327E-03 0.702993 0.204E-02 0.028191 0.699E-04 27.9139 + 54 -193.509965 0.306E-03 0.703017 0.191E-02 0.028170 0.657E-04 29.5572 + 60 -193.509962 0.280E-03 0.703173 0.171E-02 0.028162 0.604E-04 31.3664 + 67 -193.510054 0.262E-03 0.703486 0.158E-02 0.028188 0.572E-04 32.4422 + 69 -193.509942 0.238E-03 0.702870 0.150E-02 0.028169 0.517E-04 33.5381 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.817227622904072E-002 + ------- + +.. >>>>> [ RES MEM : 6.035744 GB ] [ VIRT MEM : 18.699268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.683769 s ] [ CPU TIME: 21233.192808 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.035744 GB ] [ VIRT MEM : 18.699268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.754596 s ] [ CPU TIME: 21242.258176 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8118604888168121 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.37495484 +# PT2 -0.13501062 0.00023594 +# rPT2 -0.13131128 0.00022947 +# +# E+PT2 -193.50996546 0.00023594 +# E+rPT2 -193.50626612 0.00022947 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 8.144273950659352E-003 + E = -193.374954841495 + Variance = 0.703007695095987 +/- 1.488990005506780E-003 + PT norm = 0.167845989612623 +/- 1.520753351631246E-004 + PT2 = -0.135010620806485 +/- 2.359366238175047E-004 + rPT2 = -0.131311283067906 +/- 2.294718786649586E-004 + E+PT2 = -193.509965462301 +/- 2.359366238175047E-004 + E+rPT2 = -193.506266124563 +/- 2.294718786649586E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.805107520133 + Vee = 219.431036277344 + Vecp = 0.000000000000000E+000 + T = 193.109100424251 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1720 -193.53466855 + -0.2247 -193.53651938 + -0.2817 -193.53641800 + -0.3359 -193.53713635 + -0.3850 -193.53779395 + -0.4282 -193.53787533 + -0.4644 -193.53771457 + =========== =================== + +* Number of unique alpha determinants 44862 +* Number of unique beta determinants 44863 + +.. >>>>> [ RES MEM : 4.503532 GB ] [ VIRT MEM : 17.066795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.222999 s ] [ CPU TIME: 21543.180165 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6946108639240265 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3749548415 0.008144 0.606E-02 + 1 -193.3989572760 0.002208 0.112E-03 + 2 -193.3991718415 0.002162 0.552E-05 + 3 -193.3991839398 0.002176 0.394E-06 + 4 -193.3991847475 0.002177 0.180E-07 + 5 -193.3991847883 0.002178 0.706E-09 + 6 -193.3991847899 0.002177 0.244E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.637516 GB ] [ VIRT MEM : 17.354317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.432717 s ] [ CPU TIME: 22668.443277 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.364044 GB ] [ VIRT MEM : 16.924618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.462062 s ] [ CPU TIME: 22672.199080 s ] <<<<< .. + +* Energy of state 1 -193.3991847898905 +* S^2 of state 1 0.2177473228016249E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.350811 GB ] [ VIRT MEM : 16.920708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.775175 s ] [ CPU TIME: 22798.939145 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.356255 GB ] [ VIRT MEM : 16.920708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.886997 s ] [ CPU TIME: 22813.253923 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -193.3991847898905 + +.. >>>>> [ RES MEM : 4.414631 GB ] [ VIRT MEM : 16.972271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.008292 s ] [ CPU TIME: 22828.776884 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.414631 GB ] [ VIRT MEM : 16.972271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.049823 s ] [ CPU TIME: 22834.094240 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 510684 +* Number of fragmented tasks 34509 +* Number of threads for PT2 128 +* Memory (Gb) 6.297458215057850 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.516644 0.333E-03 0.647380 0.121E-01 0.022981 0.429E-03 9.3252 + 6 -193.514824 0.104E-02 0.635275 0.855E-02 0.022687 0.247E-03 11.3571 + 7 -193.514335 0.101E-02 0.632485 0.773E-02 0.022583 0.234E-03 14.0284 + 8 -193.514400 0.838E-03 0.634256 0.697E-02 0.022547 0.193E-03 15.7899 + 10 -193.515169 0.837E-03 0.638267 0.625E-02 0.022720 0.184E-03 16.8794 + 11 -193.514937 0.792E-03 0.636078 0.607E-02 0.022704 0.167E-03 18.3680 + 12 -193.514571 0.812E-03 0.634674 0.571E-02 0.022611 0.179E-03 19.6392 + 13 -193.514732 0.764E-03 0.634423 0.525E-02 0.022684 0.180E-03 21.1622 + 14 -193.514663 0.709E-03 0.632783 0.513E-02 0.022714 0.170E-03 22.7533 + 15 -193.514889 0.668E-03 0.633469 0.475E-02 0.022774 0.158E-03 23.7730 + 17 -193.515147 0.663E-03 0.635234 0.469E-02 0.022820 0.147E-03 25.0788 + 18 -193.514862 0.688E-03 0.632841 0.504E-02 0.022788 0.142E-03 28.0186 + 20 -193.514429 0.687E-03 0.630502 0.481E-02 0.022696 0.142E-03 29.2682 + 22 -193.514331 0.632E-03 0.629966 0.445E-02 0.022676 0.130E-03 31.1895 + 24 -193.514286 0.617E-03 0.629804 0.434E-02 0.022668 0.120E-03 33.0803 + 25 -193.514372 0.598E-03 0.630540 0.423E-02 0.022677 0.116E-03 35.9429 + 28 -193.514335 0.541E-03 0.629828 0.384E-02 0.022691 0.105E-03 37.2924 + 29 -193.514315 0.522E-03 0.629525 0.372E-02 0.022693 0.102E-03 38.8078 + 31 -193.514379 0.493E-03 0.629841 0.349E-02 0.022713 0.968E-04 40.9084 + 32 -193.514323 0.481E-03 0.629412 0.341E-02 0.022705 0.940E-04 42.1011 + 33 -193.514252 0.471E-03 0.628876 0.334E-02 0.022696 0.915E-04 43.3130 + 34 -193.514040 0.442E-03 0.627963 0.320E-02 0.022644 0.825E-04 44.3723 + 35 -193.514032 0.429E-03 0.627600 0.313E-02 0.022654 0.807E-04 45.9740 + 37 -193.514032 0.415E-03 0.627884 0.300E-02 0.022643 0.792E-04 47.3017 + 39 -193.514134 0.401E-03 0.628861 0.294E-02 0.022647 0.752E-04 48.8332 + 41 -193.514100 0.389E-03 0.628952 0.281E-02 0.022630 0.751E-04 50.9205 + 42 -193.514055 0.382E-03 0.628831 0.275E-02 0.022619 0.743E-04 52.3125 + 43 -193.514040 0.373E-03 0.628792 0.268E-02 0.022614 0.727E-04 53.5399 + 45 -193.514058 0.344E-03 0.628806 0.256E-02 0.022619 0.677E-04 55.1004 + 47 -193.514088 0.332E-03 0.628830 0.245E-02 0.022627 0.660E-04 56.5930 + 48 -193.514111 0.326E-03 0.629100 0.241E-02 0.022632 0.648E-04 57.9445 + 50 -193.514091 0.315E-03 0.628760 0.239E-02 0.022636 0.623E-04 59.1879 + 51 -193.514073 0.310E-03 0.628539 0.235E-02 0.022636 0.611E-04 60.3541 + 53 -193.513950 0.307E-03 0.628157 0.234E-02 0.022591 0.565E-04 61.5897 + 55 -193.513941 0.305E-03 0.628035 0.232E-02 0.022590 0.554E-04 63.2202 + 58 -193.514045 0.296E-03 0.628726 0.226E-02 0.022606 0.534E-04 65.9254 + 63 -193.514209 0.293E-03 0.629463 0.222E-02 0.022644 0.513E-04 67.7154 + 67 -193.514110 0.280E-03 0.628904 0.212E-02 0.022625 0.500E-04 69.1447 + 69 -193.514108 0.272E-03 0.628959 0.207E-02 0.022622 0.486E-04 71.0862 + 71 -193.514030 0.274E-03 0.628350 0.207E-02 0.022613 0.486E-04 72.4461 + 74 -193.514029 0.265E-03 0.628171 0.200E-02 0.022617 0.469E-04 73.6511 + 76 -193.514026 0.257E-03 0.627923 0.193E-02 0.022625 0.451E-04 74.6847 + 77 -193.513995 0.255E-03 0.627767 0.191E-02 0.022617 0.452E-04 75.7979 + 78 -193.513989 0.252E-03 0.627683 0.189E-02 0.022618 0.446E-04 77.3698 + 80 -193.513958 0.250E-03 0.627411 0.187E-02 0.022615 0.437E-04 78.5539 + 84 -193.514036 0.247E-03 0.628138 0.187E-02 0.022619 0.427E-04 80.3090 + 86 -193.514070 0.243E-03 0.628337 0.183E-02 0.022623 0.418E-04 81.6418 + 87 -193.514069 0.240E-03 0.628209 0.182E-02 0.022627 0.415E-04 83.1939 + 91 -193.514066 0.235E-03 0.628328 0.177E-02 0.022625 0.395E-04 86.1415 + 93 -193.514082 0.232E-03 0.628515 0.174E-02 0.022624 0.390E-04 88.2123 + 100 -193.514121 0.211E-03 0.628312 0.159E-02 0.022643 0.365E-04 90.9406 + 104 -193.514099 0.210E-03 0.628210 0.157E-02 0.022639 0.361E-04 92.3679 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.264103657298031E-002 + ------- + +.. >>>>> [ RES MEM : 4.544891 GB ] [ VIRT MEM : 17.275620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 303.313668 s ] [ CPU TIME: 34788.774333 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.544891 GB ] [ VIRT MEM : 17.275620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 303.385390 s ] [ CPU TIME: 34797.953746 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8402054701604874 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.39918479 +# PT2 -0.11491795 0.00020640 +# rPT2 -0.11237370 0.00020183 +# +# E+PT2 -193.51410274 0.00020640 +# E+rPT2 -193.51155849 0.00020183 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.177473228016249E-003 + E = -193.399184789890 + Variance = 0.628177910809404 +/- 1.541060254587295E-003 + PT norm = 0.150469387494534 +/- 1.179214247075861E-004 + PT2 = -0.114917954783842 +/- 2.063994019782926E-004 + rPT2 = -0.112373697782507 +/- 2.018297668456248E-004 + E+PT2 = -193.514102744674 +/- 2.063994019782926E-004 + E+rPT2 = -193.511558487673 +/- 2.018297668456248E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.832377860841 + Vee = 219.410490997399 + Vecp = 0.000000000000000E+000 + T = 193.132686096508 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1313 -193.54296283 + -0.1720 -193.53740390 + -0.2247 -193.53750440 + -0.2817 -193.53713111 + -0.3359 -193.53750980 + -0.3850 -193.53794486 + -0.4282 -193.53798821 + =========== =================== + +* Number of unique alpha determinants 76752 +* Number of unique beta determinants 76744 + +.. >>>>> [ RES MEM : 4.473442 GB ] [ VIRT MEM : 16.938530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.715376 s ] [ CPU TIME: 35263.831654 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.320978496223688 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3991847899 0.002177 0.227E-02 + 1 -193.4079415520 0.002651 0.194E-03 + 2 -193.4082920656 0.002955 0.197E-04 + 3 -193.4083405408 0.003076 0.160E-05 + 4 -193.4083438830 0.003052 0.102E-06 + 5 -193.4083441079 0.003042 0.576E-08 + 6 -193.4083441199 0.003041 0.314E-09 + 7 -193.4083441206 0.003040 0.161E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.066124 GB ] [ VIRT MEM : 17.797577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.574189 s ] [ CPU TIME: 37326.308491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.489933 GB ] [ VIRT MEM : 16.938190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.620864 s ] [ CPU TIME: 37332.284583 s ] <<<<< .. + +* Energy of state 1 -193.4083441205876 +* S^2 of state 1 0.3040426247321368E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.490959 GB ] [ VIRT MEM : 16.938190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.125514 s ] [ CPU TIME: 37552.085496 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.484829 GB ] [ VIRT MEM : 16.916702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.444662 s ] [ CPU TIME: 37583.445551 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -193.4083441205876 + +.. >>>>> [ RES MEM : 4.593895 GB ] [ VIRT MEM : 17.020248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.653341 s ] [ CPU TIME: 37610.154509 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.593895 GB ] [ VIRT MEM : 17.020248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.701581 s ] [ CPU TIME: 37616.330682 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 1005048 +* Number of fragmented tasks 36748 +* Number of threads for PT2 128 +* Memory (Gb) 12.58537667691708 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.516418 0.163E-02 0.605765 0.490E-02 0.020639 0.441E-03 18.7323 + 4 -193.516104 0.115E-02 0.601744 0.587E-02 0.020666 0.296E-03 23.3922 + 5 -193.517043 0.133E-02 0.607308 0.742E-02 0.020819 0.277E-03 28.2112 + 6 -193.516878 0.108E-02 0.605147 0.640E-02 0.020824 0.223E-03 32.9468 + 7 -193.517205 0.968E-03 0.606747 0.558E-02 0.020902 0.204E-03 37.9127 + 8 -193.516748 0.958E-03 0.605224 0.505E-02 0.020773 0.221E-03 43.4268 + 9 -193.516846 0.818E-03 0.605593 0.444E-02 0.020792 0.182E-03 48.8609 + 10 -193.517036 0.755E-03 0.605873 0.397E-02 0.020856 0.175E-03 50.2481 + 11 -193.516747 0.742E-03 0.603619 0.426E-02 0.020812 0.164E-03 52.2104 + 12 -193.516785 0.677E-03 0.604257 0.393E-02 0.020812 0.150E-03 56.4241 + 13 -193.516543 0.654E-03 0.603728 0.369E-02 0.020735 0.148E-03 60.6454 + 14 -193.516675 0.619E-03 0.604436 0.348E-02 0.020771 0.142E-03 64.8834 + 15 -193.516462 0.615E-03 0.603349 0.342E-02 0.020726 0.140E-03 69.6425 + 17 -193.516582 0.569E-03 0.603956 0.323E-02 0.020758 0.128E-03 71.9962 + 18 -193.516833 0.593E-03 0.606656 0.410E-02 0.020767 0.121E-03 76.6838 + 19 -193.516955 0.574E-03 0.607872 0.406E-02 0.020765 0.114E-03 80.5877 + 20 -193.516626 0.605E-03 0.605933 0.407E-02 0.020711 0.121E-03 84.9887 + 21 -193.516737 0.586E-03 0.607182 0.407E-02 0.020712 0.115E-03 86.8961 + 22 -193.516715 0.559E-03 0.607430 0.389E-02 0.020696 0.111E-03 90.7922 + 23 -193.516570 0.553E-03 0.606687 0.379E-02 0.020664 0.110E-03 93.6121 + 24 -193.516672 0.539E-03 0.607219 0.367E-02 0.020683 0.107E-03 96.7073 + 25 -193.516664 0.517E-03 0.608007 0.360E-02 0.020655 0.107E-03 99.3826 + 26 -193.516577 0.504E-03 0.607287 0.354E-02 0.020647 0.103E-03 101.1475 + 27 -193.516735 0.511E-03 0.608246 0.354E-02 0.020674 0.103E-03 104.8672 + 28 -193.516773 0.494E-03 0.608128 0.341E-02 0.020691 0.100E-03 111.9499 + 29 -193.516823 0.479E-03 0.608501 0.331E-02 0.020699 0.972E-04 113.3136 + 30 -193.516861 0.484E-03 0.608411 0.329E-02 0.020720 0.981E-04 117.5155 + 31 -193.516823 0.469E-03 0.608309 0.318E-02 0.020708 0.956E-04 119.9439 + 32 -193.516824 0.454E-03 0.607895 0.311E-02 0.020721 0.935E-04 124.5765 + 33 -193.516861 0.442E-03 0.607891 0.301E-02 0.020735 0.916E-04 126.0675 + 34 -193.516734 0.447E-03 0.606955 0.307E-02 0.020717 0.906E-04 131.1553 + 35 -193.516701 0.435E-03 0.606458 0.302E-02 0.020726 0.884E-04 133.9244 + 36 -193.516702 0.423E-03 0.606423 0.293E-02 0.020729 0.859E-04 137.0761 + 37 -193.516664 0.413E-03 0.606382 0.285E-02 0.020716 0.845E-04 138.8891 + 38 -193.516693 0.403E-03 0.606776 0.281E-02 0.020718 0.822E-04 141.1538 + 39 -193.516525 0.393E-03 0.605684 0.269E-02 0.020691 0.849E-04 143.2585 + 40 -193.516470 0.387E-03 0.605474 0.263E-02 0.020678 0.838E-04 146.3833 + 41 -193.516525 0.381E-03 0.605738 0.258E-02 0.020691 0.827E-04 150.1603 + 42 -193.516526 0.372E-03 0.605484 0.253E-02 0.020698 0.810E-04 153.6382 + 43 -193.516658 0.387E-03 0.606381 0.263E-02 0.020717 0.812E-04 159.1322 + 45 -193.516706 0.371E-03 0.606704 0.253E-02 0.020724 0.777E-04 162.1567 + 47 -193.516685 0.356E-03 0.606811 0.243E-02 0.020711 0.751E-04 167.0782 + 48 -193.516755 0.361E-03 0.607105 0.244E-02 0.020727 0.764E-04 169.3124 + 49 -193.516766 0.353E-03 0.607276 0.239E-02 0.020725 0.748E-04 171.6820 + 50 -193.516753 0.346E-03 0.606950 0.237E-02 0.020732 0.737E-04 175.5633 + 51 -193.516650 0.355E-03 0.606357 0.239E-02 0.020716 0.741E-04 179.4689 + 52 -193.516618 0.349E-03 0.606339 0.235E-02 0.020705 0.735E-04 180.9991 + 53 -193.516740 0.364E-03 0.606994 0.239E-02 0.020729 0.759E-04 182.3609 + 54 -193.516725 0.357E-03 0.606973 0.235E-02 0.020723 0.747E-04 186.6702 + 55 -193.516796 0.358E-03 0.607682 0.241E-02 0.020727 0.734E-04 188.2583 + 58 -193.516813 0.344E-03 0.607956 0.231E-02 0.020725 0.708E-04 193.9508 + 60 -193.516826 0.336E-03 0.608083 0.229E-02 0.020725 0.672E-04 197.0608 + 62 -193.516951 0.339E-03 0.609426 0.241E-02 0.020734 0.661E-04 199.7550 + 63 -193.516920 0.334E-03 0.609182 0.238E-02 0.020730 0.652E-04 204.2008 + 67 -193.516863 0.322E-03 0.609095 0.229E-02 0.020712 0.625E-04 207.1475 + 68 -193.516901 0.319E-03 0.609332 0.227E-02 0.020718 0.619E-04 209.4694 + 69 -193.516958 0.320E-03 0.609529 0.224E-02 0.020733 0.629E-04 212.2899 + 71 -193.516958 0.320E-03 0.609382 0.222E-02 0.020737 0.627E-04 216.6517 + 72 -193.516954 0.316E-03 0.609406 0.219E-02 0.020734 0.619E-04 217.9455 + 74 -193.516873 0.302E-03 0.608864 0.212E-02 0.020720 0.589E-04 222.4870 + 75 -193.516884 0.298E-03 0.608738 0.210E-02 0.020728 0.586E-04 223.5513 + 76 -193.516854 0.296E-03 0.608519 0.208E-02 0.020723 0.581E-04 225.5068 + 77 -193.516810 0.295E-03 0.608142 0.209E-02 0.020719 0.575E-04 228.4707 + 78 -193.516716 0.306E-03 0.607459 0.217E-02 0.020706 0.581E-04 232.1617 + 80 -193.516769 0.307E-03 0.607755 0.214E-02 0.020715 0.591E-04 236.9689 + 82 -193.516720 0.302E-03 0.607428 0.210E-02 0.020706 0.584E-04 240.2804 + 83 -193.516725 0.299E-03 0.607506 0.207E-02 0.020705 0.577E-04 241.7078 + 84 -193.516710 0.296E-03 0.607387 0.205E-02 0.020703 0.571E-04 243.2068 + 85 -193.516673 0.300E-03 0.607268 0.204E-02 0.020694 0.571E-04 245.6118 + 86 -193.516705 0.298E-03 0.607369 0.202E-02 0.020701 0.569E-04 248.7810 + 87 -193.516707 0.295E-03 0.607328 0.200E-02 0.020703 0.563E-04 252.4554 + 90 -193.516720 0.293E-03 0.607475 0.198E-02 0.020702 0.558E-04 253.7159 + 91 -193.516659 0.296E-03 0.607173 0.198E-02 0.020689 0.566E-04 258.9298 + 92 -193.516650 0.293E-03 0.607058 0.196E-02 0.020690 0.560E-04 261.3547 + 93 -193.516680 0.291E-03 0.607246 0.195E-02 0.020696 0.556E-04 262.9774 + 94 -193.516697 0.289E-03 0.607440 0.194E-02 0.020696 0.550E-04 264.5666 + 96 -193.516740 0.284E-03 0.607664 0.190E-02 0.020705 0.542E-04 265.7978 + 97 -193.516714 0.282E-03 0.607370 0.191E-02 0.020704 0.537E-04 268.7942 + 100 -193.516767 0.268E-03 0.607330 0.184E-02 0.020726 0.503E-04 271.2296 + 101 -193.516765 0.265E-03 0.607389 0.183E-02 0.020723 0.499E-04 273.0255 + 103 -193.516808 0.262E-03 0.607628 0.180E-02 0.020731 0.494E-04 276.0295 + 104 -193.516775 0.262E-03 0.607361 0.180E-02 0.020728 0.490E-04 279.2850 + 105 -193.516758 0.260E-03 0.607215 0.179E-02 0.020726 0.486E-04 284.7638 + 110 -193.516754 0.251E-03 0.606995 0.173E-02 0.020730 0.470E-04 287.6850 + 111 -193.516739 0.249E-03 0.606916 0.171E-02 0.020727 0.467E-04 290.7196 + 113 -193.516649 0.243E-03 0.606378 0.170E-02 0.020711 0.438E-04 293.7395 + 114 -193.516668 0.242E-03 0.606689 0.171E-02 0.020710 0.435E-04 296.2785 + 115 -193.516652 0.240E-03 0.606629 0.170E-02 0.020707 0.432E-04 300.1949 + 119 -193.516670 0.235E-03 0.606701 0.165E-02 0.020710 0.424E-04 302.1248 + 120 -193.516678 0.233E-03 0.606668 0.164E-02 0.020713 0.422E-04 304.9632 + 122 -193.516663 0.229E-03 0.606512 0.162E-02 0.020711 0.415E-04 307.2314 + 123 -193.516687 0.229E-03 0.606561 0.161E-02 0.020718 0.417E-04 310.4837 + 124 -193.516678 0.227E-03 0.606491 0.160E-02 0.020716 0.413E-04 313.2346 + 125 -193.516693 0.226E-03 0.606573 0.159E-02 0.020718 0.411E-04 315.9062 + 126 -193.516714 0.225E-03 0.606718 0.158E-02 0.020722 0.409E-04 319.2147 + 128 -193.516777 0.223E-03 0.607282 0.158E-02 0.020724 0.405E-04 324.2336 + 131 -193.516789 0.220E-03 0.607220 0.157E-02 0.020729 0.398E-04 326.6172 + 133 -193.516804 0.219E-03 0.607345 0.156E-02 0.020731 0.393E-04 327.6857 + 134 -193.516780 0.218E-03 0.607187 0.156E-02 0.020727 0.392E-04 331.0372 + 135 -193.516787 0.217E-03 0.607195 0.155E-02 0.020730 0.390E-04 332.1221 + 136 -193.516776 0.216E-03 0.607161 0.154E-02 0.020727 0.389E-04 333.8156 + 137 -193.516777 0.214E-03 0.607152 0.153E-02 0.020728 0.386E-04 336.9400 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.072769568759301E-002 + ------- + +.. >>>>> [ RES MEM : 4.875126 GB ] [ VIRT MEM : 17.493031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674.342028 s ] [ CPU TIME: 80877.355802 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.816341 GB ] [ VIRT MEM : 17.428795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 674.426355 s ] [ CPU TIME: 80888.149567 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8495854648149941 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.40834412 +# PT2 -0.10843301 0.00021397 +# rPT2 -0.10623108 0.00020962 +# +# E+PT2 -193.51677713 0.00021397 +# E+rPT2 -193.51457520 0.00020962 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.040426247321368E-003 + E = -193.408344120588 + Variance = 0.607151698946867 +/- 1.526902142389238E-003 + PT norm = 0.143971162694454 +/- 1.339982668497888E-004 + PT2 = -0.108433005481883 +/- 2.139699619419802E-004 + rPT2 = -0.106231079983422 +/- 2.096249203837303E-004 + E+PT2 = -193.516777126070 +/- 2.139699619419802E-004 + E+rPT2 = -193.514575200571 +/- 2.096249203837303E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.848981152426 + Vee = 219.399629992040 + Vecp = 0.000000000000000E+000 + T = 193.150991062756 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1124 -193.56674655 + -0.1313 -193.54801360 + -0.1720 -193.54021245 + -0.2247 -193.53915709 + -0.2817 -193.53839461 + -0.3359 -193.53846903 + -0.3850 -193.53869682 + =========== =================== + +* Number of unique alpha determinants 119620 +* Number of unique beta determinants 119592 + +.. >>>>> [ RES MEM : 4.845810 GB ] [ VIRT MEM : 17.453709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 681.136969 s ] [ CPU TIME: 81602.693400 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.463958550244570 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4083441206 0.003040 0.159E-02 + 1 -193.4148706048 0.003975 0.943E-04 + 2 -193.4150757626 0.004254 0.135E-04 + 3 -193.4151139825 0.004378 0.173E-05 + 4 -193.4151178211 0.004347 0.125E-06 + 5 -193.4151181405 0.004327 0.119E-07 + 6 -193.4151181656 0.004326 0.886E-09 + 7 -193.4151181676 0.004325 0.674E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.291710 GB ] [ VIRT MEM : 19.485962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 711.769723 s ] [ CPU TIME: 85236.964789 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.139332 GB ] [ VIRT MEM : 17.767200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 711.873504 s ] [ CPU TIME: 85250.233595 s ] <<<<< .. + +* Energy of state 1 -193.4151181675754 +* S^2 of state 1 0.4325464527348250E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.925434 GB ] [ VIRT MEM : 17.544479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.967736 s ] [ CPU TIME: 85391.657657 s ] <<<<< .. + +* Number of generators 1310713 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.762463 GB ] [ VIRT MEM : 17.354836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 719.502229 s ] [ CPU TIME: 85460.068244 s ] <<<<< .. + +* Number of selectors 1310713 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -193.4151181675754 + +.. >>>>> [ RES MEM : 4.933075 GB ] [ VIRT MEM : 17.505016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 719.930935 s ] [ CPU TIME: 85514.941760 s ] <<<<< .. + +* Number of generators 1310713 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.942764 GB ] [ VIRT MEM : 17.515762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 719.985374 s ] [ CPU TIME: 85521.907733 s ] <<<<< .. + +* Number of selectors 1310713 +* pt2_n_tasks_max 132 +* Number of tasks 1884517 +* Number of fragmented tasks 38577 +* Number of threads for PT2 128 +* Memory (Gb) 25.16121335890144 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.517824 0.158E-02 0.585205 0.125E-01 0.019269 0.218E-03 81.8636 + 4 -193.517000 0.138E-02 0.581829 0.931E-02 0.019066 0.264E-03 104.4616 + 5 -193.517256 0.108E-02 0.584945 0.778E-02 0.019055 0.200E-03 127.5765 + 6 -193.517484 0.884E-03 0.585953 0.627E-02 0.019090 0.163E-03 149.4083 + 7 -193.517677 0.768E-03 0.586376 0.527E-02 0.019134 0.144E-03 169.1126 + 8 -193.517884 0.694E-03 0.586009 0.459E-02 0.019223 0.149E-03 191.5357 + 9 -193.517428 0.770E-03 0.583271 0.492E-02 0.019141 0.156E-03 212.6962 + 10 -193.517190 0.729E-03 0.581975 0.458E-02 0.019095 0.147E-03 219.3524 + 11 -193.517214 0.653E-03 0.583118 0.413E-02 0.019069 0.137E-03 234.1975 + 12 -193.517343 0.609E-03 0.583820 0.383E-02 0.019100 0.129E-03 251.9144 + 13 -193.517696 0.665E-03 0.586024 0.417E-02 0.019159 0.133E-03 268.7740 + 14 -193.517898 0.648E-03 0.587077 0.400E-02 0.019193 0.128E-03 288.5231 + 15 -193.517998 0.611E-03 0.587546 0.375E-02 0.019216 0.121E-03 308.1119 + 17 -193.517904 0.559E-03 0.587272 0.348E-02 0.019190 0.109E-03 318.7657 + 18 -193.517904 0.505E-03 0.587190 0.311E-02 0.019196 0.998E-04 338.0251 + 19 -193.518095 0.515E-03 0.588712 0.332E-02 0.019213 0.960E-04 358.1432 + 20 -193.518062 0.489E-03 0.588358 0.317E-02 0.019213 0.910E-04 376.8269 + 21 -193.517849 0.513E-03 0.586870 0.337E-02 0.019180 0.928E-04 381.6861 + 22 -193.517971 0.504E-03 0.587549 0.328E-02 0.019203 0.916E-04 398.6885 + 23 -193.518024 0.484E-03 0.588179 0.320E-02 0.019199 0.876E-04 406.3426 + 24 -193.518087 0.468E-03 0.588618 0.309E-02 0.019209 0.844E-04 422.5838 + 25 -193.518023 0.453E-03 0.588008 0.303E-02 0.019203 0.811E-04 435.5976 + 26 -193.517952 0.441E-03 0.587702 0.292E-02 0.019191 0.789E-04 440.0777 + 27 -193.517874 0.432E-03 0.586888 0.293E-02 0.019190 0.759E-04 458.4001 + 28 -193.517898 0.405E-03 0.586756 0.279E-02 0.019204 0.704E-04 478.2849 + 29 -193.518004 0.405E-03 0.587302 0.275E-02 0.019224 0.709E-04 496.4674 + 30 -193.517949 0.395E-03 0.587104 0.267E-02 0.019211 0.696E-04 514.0164 + 31 -193.517821 0.403E-03 0.586121 0.276E-02 0.019195 0.692E-04 525.8773 + 32 -193.517721 0.403E-03 0.585041 0.289E-02 0.019192 0.671E-04 543.9261 + 33 -193.517760 0.393E-03 0.585661 0.287E-02 0.019187 0.652E-04 552.3139 + 34 -193.517823 0.386E-03 0.585903 0.279E-02 0.019199 0.643E-04 571.1961 + 35 -193.517912 0.385E-03 0.586710 0.283E-02 0.019209 0.633E-04 583.6830 + 36 -193.517776 0.398E-03 0.585924 0.286E-02 0.019182 0.672E-04 596.7134 + 37 -193.517931 0.434E-03 0.586979 0.304E-02 0.019204 0.725E-04 602.3292 + 38 -193.517943 0.422E-03 0.586983 0.295E-02 0.019210 0.708E-04 609.9151 + 39 -193.517975 0.412E-03 0.587193 0.289E-02 0.019215 0.691E-04 617.5353 + 40 -193.517910 0.407E-03 0.586791 0.284E-02 0.019204 0.683E-04 629.7906 + 41 -193.517889 0.398E-03 0.586433 0.279E-02 0.019209 0.668E-04 649.1515 + 42 -193.517920 0.389E-03 0.586659 0.274E-02 0.019217 0.656E-04 666.3189 + 43 -193.517911 0.380E-03 0.586476 0.268E-02 0.019218 0.641E-04 684.0531 + 44 -193.517878 0.373E-03 0.586347 0.262E-02 0.019209 0.633E-04 688.0023 + 45 -193.518119 0.438E-03 0.587446 0.279E-02 0.019263 0.822E-04 700.4899 + 46 -193.518085 0.416E-03 0.587260 0.266E-02 0.019256 0.773E-04 703.3710 + 47 -193.518147 0.411E-03 0.587532 0.262E-02 0.019268 0.767E-04 722.2657 + 48 -193.518129 0.403E-03 0.587408 0.257E-02 0.019267 0.751E-04 731.5388 + 49 -193.518123 0.395E-03 0.587321 0.251E-02 0.019267 0.735E-04 738.9303 + 50 -193.518159 0.388E-03 0.587727 0.250E-02 0.019266 0.720E-04 754.6173 + 51 -193.518059 0.394E-03 0.587036 0.254E-02 0.019253 0.719E-04 764.6035 + 52 -193.518093 0.388E-03 0.587172 0.250E-02 0.019260 0.708E-04 776.0409 + 53 -193.518058 0.382E-03 0.586717 0.249E-02 0.019262 0.695E-04 781.5282 + 54 -193.518034 0.375E-03 0.586520 0.245E-02 0.019258 0.683E-04 794.7037 + 55 -193.518055 0.367E-03 0.586550 0.241E-02 0.019267 0.658E-04 804.8525 + 56 -193.518067 0.360E-03 0.586347 0.237E-02 0.019276 0.653E-04 810.3895 + 58 -193.517969 0.355E-03 0.585822 0.232E-02 0.019256 0.646E-04 826.3008 + 59 -193.517940 0.350E-03 0.585525 0.230E-02 0.019256 0.635E-04 829.3340 + 60 -193.517888 0.348E-03 0.585164 0.229E-02 0.019248 0.629E-04 837.7525 + 61 -193.517860 0.343E-03 0.585021 0.226E-02 0.019242 0.622E-04 845.7202 + 62 -193.517933 0.346E-03 0.585614 0.230E-02 0.019248 0.616E-04 857.1921 + 63 -193.517954 0.341E-03 0.585732 0.227E-02 0.019252 0.607E-04 870.7642 + 65 -193.517873 0.335E-03 0.585191 0.223E-02 0.019240 0.595E-04 876.4050 + 67 -193.517755 0.324E-03 0.584494 0.216E-02 0.019221 0.564E-04 888.5100 + 68 -193.517775 0.320E-03 0.584647 0.214E-02 0.019223 0.556E-04 892.2078 + 69 -193.517723 0.320E-03 0.584359 0.213E-02 0.019214 0.555E-04 902.8853 + 70 -193.517722 0.315E-03 0.584380 0.210E-02 0.019213 0.547E-04 907.0248 + 71 -193.517728 0.311E-03 0.584359 0.207E-02 0.019216 0.540E-04 921.1192 + 72 -193.517671 0.312E-03 0.583967 0.207E-02 0.019206 0.540E-04 924.5955 + 73 -193.517739 0.315E-03 0.584322 0.208E-02 0.019220 0.549E-04 932.0741 + 74 -193.517716 0.311E-03 0.584204 0.205E-02 0.019215 0.544E-04 947.0590 + 75 -193.517708 0.307E-03 0.584178 0.202E-02 0.019213 0.537E-04 952.1471 + 76 -193.517726 0.304E-03 0.584225 0.200E-02 0.019216 0.531E-04 956.6350 + 77 -193.517887 0.292E-03 0.585102 0.194E-02 0.019247 0.511E-04 970.9777 + 78 -193.517883 0.289E-03 0.585131 0.191E-02 0.019244 0.505E-04 981.5548 + 79 -193.517883 0.285E-03 0.585302 0.189E-02 0.019240 0.500E-04 986.2486 + 80 -193.517878 0.281E-03 0.585260 0.187E-02 0.019240 0.494E-04 999.1274 + 81 -193.517897 0.278E-03 0.585379 0.185E-02 0.019243 0.489E-04 1001.7658 + 82 -193.517883 0.275E-03 0.585397 0.183E-02 0.019238 0.486E-04 1012.2861 + 83 -193.517880 0.272E-03 0.585348 0.181E-02 0.019239 0.480E-04 1016.5025 + 84 -193.517874 0.269E-03 0.585348 0.178E-02 0.019236 0.475E-04 1027.3036 + 85 -193.517803 0.275E-03 0.584845 0.183E-02 0.019226 0.480E-04 1034.3915 + 86 -193.517798 0.272E-03 0.584814 0.181E-02 0.019225 0.475E-04 1051.5016 + 87 -193.517786 0.269E-03 0.584635 0.180E-02 0.019227 0.470E-04 1057.7053 + 88 -193.517789 0.266E-03 0.584579 0.178E-02 0.019229 0.465E-04 1060.0047 + 89 -193.517796 0.263E-03 0.584651 0.176E-02 0.019229 0.459E-04 1067.3444 + 90 -193.517774 0.257E-03 0.584634 0.172E-02 0.019220 0.449E-04 1070.8050 + 91 -193.517768 0.255E-03 0.584554 0.171E-02 0.019220 0.444E-04 1085.2975 + 92 -193.517719 0.257E-03 0.584196 0.172E-02 0.019213 0.445E-04 1096.8487 + 93 -193.517725 0.254E-03 0.584248 0.171E-02 0.019214 0.440E-04 1104.8775 + 95 -193.517707 0.249E-03 0.584099 0.167E-02 0.019211 0.432E-04 1108.4965 + 96 -193.517710 0.246E-03 0.584101 0.166E-02 0.019211 0.427E-04 1118.7373 + 97 -193.517696 0.244E-03 0.583994 0.164E-02 0.019210 0.423E-04 1130.8023 + 98 -193.517693 0.242E-03 0.583997 0.163E-02 0.019208 0.419E-04 1136.9815 + 100 -193.517675 0.241E-03 0.583866 0.162E-02 0.019206 0.416E-04 1139.2092 + 101 -193.517658 0.239E-03 0.583777 0.160E-02 0.019203 0.413E-04 1144.4128 + 103 -193.517639 0.235E-03 0.583653 0.158E-02 0.019199 0.406E-04 1160.5496 + 104 -193.517661 0.233E-03 0.583778 0.157E-02 0.019204 0.405E-04 1172.8666 + 105 -193.517673 0.231E-03 0.583895 0.155E-02 0.019205 0.401E-04 1183.1296 + 107 -193.517779 0.226E-03 0.584508 0.154E-02 0.019225 0.386E-04 1188.2149 + 108 -193.517799 0.224E-03 0.584664 0.153E-02 0.019227 0.383E-04 1189.3258 + 109 -193.517793 0.222E-03 0.584489 0.153E-02 0.019230 0.380E-04 1193.1886 + 110 -193.517792 0.220E-03 0.584440 0.152E-02 0.019231 0.377E-04 1198.9919 + 111 -193.517790 0.218E-03 0.584355 0.151E-02 0.019232 0.374E-04 1211.4146 + 112 -193.517765 0.218E-03 0.584237 0.150E-02 0.019227 0.374E-04 1213.4293 + 113 -193.517760 0.216E-03 0.584132 0.149E-02 0.019227 0.371E-04 1223.9876 + 114 -193.517764 0.214E-03 0.584157 0.147E-02 0.019227 0.368E-04 1231.4765 + 115 -193.517744 0.213E-03 0.584037 0.147E-02 0.019224 0.366E-04 1236.9054 + 116 -193.517715 0.213E-03 0.583863 0.146E-02 0.019219 0.366E-04 1238.6188 + 117 -193.517724 0.212E-03 0.583968 0.146E-02 0.019220 0.363E-04 1242.2453 + 118 -193.517711 0.210E-03 0.583906 0.144E-02 0.019217 0.360E-04 1246.2453 + 119 -193.517730 0.209E-03 0.583978 0.143E-02 0.019222 0.361E-04 1250.7645 + 120 -193.517670 0.216E-03 0.583592 0.147E-02 0.019213 0.370E-04 1264.8073 + 122 -193.517657 0.217E-03 0.583409 0.147E-02 0.019214 0.375E-04 1269.2747 + 123 -193.517680 0.217E-03 0.583535 0.147E-02 0.019219 0.372E-04 1284.7273 + 124 -193.517693 0.215E-03 0.583642 0.146E-02 0.019220 0.369E-04 1295.4687 + 125 -193.517722 0.216E-03 0.583796 0.145E-02 0.019225 0.370E-04 1307.3491 + 126 -193.517713 0.214E-03 0.583810 0.144E-02 0.019222 0.369E-04 1319.7354 + 127 -193.517747 0.215E-03 0.583940 0.144E-02 0.019229 0.374E-04 1322.8310 + 128 -193.517763 0.214E-03 0.584054 0.143E-02 0.019231 0.372E-04 1333.5201 + 129 -193.517755 0.212E-03 0.583989 0.142E-02 0.019230 0.369E-04 1334.8950 + 131 -193.517752 0.209E-03 0.583904 0.140E-02 0.019231 0.365E-04 1344.6699 + 132 -193.517767 0.208E-03 0.584088 0.140E-02 0.019231 0.362E-04 1348.7208 + 133 -193.517813 0.212E-03 0.584397 0.142E-02 0.019239 0.366E-04 1350.1990 + 134 -193.517791 0.211E-03 0.584268 0.142E-02 0.019234 0.366E-04 1357.2997 + 135 -193.517829 0.209E-03 0.584527 0.140E-02 0.019240 0.366E-04 1362.4816 + 136 -193.517831 0.208E-03 0.584528 0.139E-02 0.019240 0.363E-04 1366.1296 + 137 -193.517829 0.206E-03 0.584460 0.138E-02 0.019242 0.361E-04 1382.2555 + 138 -193.517835 0.205E-03 0.584490 0.138E-02 0.019243 0.359E-04 1389.0753 + 139 -193.517810 0.205E-03 0.584305 0.138E-02 0.019240 0.358E-04 1391.8561 + 140 -193.517793 0.204E-03 0.584216 0.137E-02 0.019237 0.356E-04 1393.0334 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.923657914883086E-002 + ------- + +.. >>>>> [ RES MEM : 5.057079 GB ] [ VIRT MEM : 17.458015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2121.163177 s ] [ CPU TIME: 263647.685870 s ] <<<<< .. + +* Number of generators 1310713 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.987186 GB ] [ VIRT MEM : 17.384758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2121.261662 s ] [ CPU TIME: 263659.035621 s ] <<<<< .. + +* Number of selectors 1310713 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8576223101191952 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41511817 +# PT2 -0.10267514 0.00020433 +# rPT2 -0.10073730 0.00020048 +# +# E+PT2 -193.51779330 0.00020433 +# E+rPT2 -193.51585546 0.00020048 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.325464527348250E-003 + E = -193.415118167575 + Variance = 0.584216267037254 +/- 1.370632808190122E-003 + PT norm = 0.138695995431847 +/- 1.284093149189091E-004 + PT2 = -0.102675136202424 +/- 2.043322548492795E-004 + rPT2 = -0.100737295249125 +/- 2.004757865145679E-004 + E+PT2 = -193.517793303778 +/- 2.043322548492795E-004 + E+rPT2 = -193.515855462825 +/- 2.004757865145679E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.868809163549 + Vee = 219.393248644114 + Vecp = 0.000000000000000E+000 + T = 193.170426374816 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1062 -193.53933111 + -0.1124 -193.55355844 + -0.1313 -193.54796407 + -0.1720 -193.54121536 + -0.2247 -193.53988996 + -0.2817 -193.53902922 + -0.3359 -193.53898121 + =========== =================== + +* Number of unique alpha determinants 189480 +* Number of unique beta determinants 189441 + +.. >>>>> [ RES MEM : 3.885899 GB ] [ VIRT MEM : 16.506790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2133.994815 s ] [ CPU TIME: 265044.798006 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.666586581617594 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4151181676 0.004325 0.147E-02 + 1 -193.4213125963 0.004905 0.120E-03 + 2 -193.4214529681 0.004937 0.870E-05 + 3 -193.4214803149 0.004953 0.140E-05 + 4 -193.4214838717 0.004936 0.171E-06 + 5 -193.4214842924 0.004921 0.184E-07 + 6 -193.4214843402 0.004913 0.187E-08 + 7 -193.4214843445 0.004911 0.182E-09 + 8 -193.4214843450 0.004910 0.172E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.485352 GB ] [ VIRT MEM : 20.098770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2211.958982 s ] [ CPU TIME: 273672.865858 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.985306 GB ] [ VIRT MEM : 16.575317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2212.218280 s ] [ CPU TIME: 273691.036078 s ] <<<<< .. + +* Energy of state 1 -193.4214843449926 +* S^2 of state 1 0.4909670014747255E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.971813 GB ] [ VIRT MEM : 16.575317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2227.503571 s ] [ CPU TIME: 273919.753772 s ] <<<<< .. + +* Number of generators 2621427 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.988800 GB ] [ VIRT MEM : 16.583344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2228.385145 s ] [ CPU TIME: 274015.789263 s ] <<<<< .. + +* Number of selectors 2621427 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -193.4214843449926 + +.. >>>>> [ RES MEM : 4.360790 GB ] [ VIRT MEM : 16.919121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2229.261871 s ] [ CPU TIME: 274128.004709 s ] <<<<< .. + +* Number of generators 2621427 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.360863 GB ] [ VIRT MEM : 16.919121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2229.318974 s ] [ CPU TIME: 274135.313982 s ] <<<<< .. + +* Number of selectors 2621427 +* pt2_n_tasks_max 263 +* Number of tasks 3610175 +* Number of fragmented tasks 40245 +* Number of threads for PT2 128 +* Memory (Gb) 41.86586023230106 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.519745 0.346E-03 0.565348 0.335E-02 0.018138 0.446E-04 246.5608 + 4 -193.518589 0.127E-02 0.560489 0.582E-02 0.017879 0.279E-03 311.2405 + 5 -193.519176 0.115E-02 0.564554 0.618E-02 0.017958 0.228E-03 371.0077 + 6 -193.518858 0.982E-03 0.563006 0.524E-02 0.017895 0.195E-03 434.8578 + 7 -193.518287 0.102E-02 0.557314 0.739E-02 0.017867 0.165E-03 497.1727 + 8 -193.517828 0.999E-03 0.553763 0.735E-02 0.017809 0.155E-03 562.6601 + 9 -193.518151 0.928E-03 0.555918 0.684E-02 0.017855 0.138E-03 626.6381 + 10 -193.518538 0.918E-03 0.558078 0.649E-02 0.017926 0.143E-03 652.9993 + 11 -193.518886 0.901E-03 0.560007 0.618E-02 0.017991 0.146E-03 697.6955 + 12 -193.518892 0.821E-03 0.559400 0.566E-02 0.018010 0.134E-03 752.1096 + 13 -193.518837 0.756E-03 0.559568 0.520E-02 0.017989 0.125E-03 804.2592 + 14 -193.518719 0.697E-03 0.559412 0.470E-02 0.017949 0.121E-03 865.3529 + 15 -193.518938 0.685E-03 0.560972 0.465E-02 0.017981 0.117E-03 916.3291 + 16 -193.519160 0.679E-03 0.562498 0.461E-02 0.018011 0.113E-03 923.8101 + 17 -193.519095 0.640E-03 0.562702 0.433E-02 0.017977 0.112E-03 950.5431 + 18 -193.518872 0.644E-03 0.561132 0.438E-02 0.017939 0.112E-03 1007.1752 + 19 -193.518852 0.609E-03 0.561133 0.414E-02 0.017933 0.106E-03 1068.8560 + 20 -193.519164 0.659E-03 0.562412 0.413E-02 0.018007 0.126E-03 1127.8320 + 21 -193.519254 0.630E-03 0.563188 0.396E-02 0.018011 0.119E-03 1132.4174 + 22 -193.519697 0.749E-03 0.565981 0.472E-02 0.018082 0.135E-03 1183.1049 + 23 -193.519466 0.753E-03 0.564602 0.472E-02 0.018042 0.135E-03 1219.7979 + 24 -193.519403 0.723E-03 0.564567 0.451E-02 0.018025 0.130E-03 1270.2778 + 25 -193.519367 0.694E-03 0.564668 0.433E-02 0.018010 0.126E-03 1301.7750 + 26 -193.519432 0.670E-03 0.565070 0.418E-02 0.018019 0.121E-03 1318.9955 + 27 -193.519396 0.646E-03 0.564866 0.402E-02 0.018011 0.117E-03 1370.7490 + 28 -193.519455 0.625E-03 0.565423 0.392E-02 0.018014 0.113E-03 1425.8685 + 29 -193.519388 0.601E-03 0.565294 0.378E-02 0.017999 0.108E-03 1484.3476 + 30 -193.519525 0.597E-03 0.566523 0.386E-02 0.018012 0.105E-03 1536.6518 + 31 -193.519770 0.628E-03 0.568379 0.417E-02 0.018043 0.106E-03 1567.9056 + 32 -193.519728 0.609E-03 0.568065 0.405E-02 0.018039 0.103E-03 1619.9389 + 33 -193.519640 0.597E-03 0.567429 0.398E-02 0.018028 0.101E-03 1652.9554 + 34 -193.519481 0.600E-03 0.566358 0.401E-02 0.018005 0.100E-03 1706.5733 + 35 -193.519499 0.583E-03 0.566691 0.391E-02 0.018002 0.972E-04 1743.0825 + 36 -193.519521 0.567E-03 0.567016 0.381E-02 0.018002 0.945E-04 1787.9468 + 37 -193.519513 0.558E-03 0.566709 0.378E-02 0.018008 0.928E-04 1813.7490 + 38 -193.519592 0.549E-03 0.567229 0.372E-02 0.018021 0.912E-04 1830.3462 + 39 -193.519624 0.536E-03 0.567243 0.362E-02 0.018031 0.894E-04 1868.5758 + 40 -193.519630 0.522E-03 0.567150 0.353E-02 0.018036 0.873E-04 1888.3628 + 41 -193.519685 0.512E-03 0.567460 0.345E-02 0.018046 0.858E-04 1940.3361 + 42 -193.519700 0.500E-03 0.567626 0.337E-02 0.018048 0.837E-04 1991.1101 + 43 -193.519651 0.490E-03 0.567340 0.331E-02 0.018038 0.823E-04 2044.8120 + 44 -193.519707 0.482E-03 0.567727 0.325E-02 0.018047 0.810E-04 2052.3060 + 45 -193.519739 0.472E-03 0.567842 0.318E-02 0.018053 0.794E-04 2086.7464 + 46 -193.519739 0.464E-03 0.568086 0.313E-02 0.018044 0.782E-04 2095.7464 + 47 -193.519681 0.458E-03 0.567812 0.307E-02 0.018031 0.777E-04 2146.8406 + 48 -193.519733 0.451E-03 0.567910 0.301E-02 0.018045 0.774E-04 2171.7429 + 49 -193.519749 0.442E-03 0.567929 0.295E-02 0.018050 0.760E-04 2196.2718 + 50 -193.519758 0.433E-03 0.567938 0.289E-02 0.018054 0.746E-04 2241.0163 + 51 -193.519806 0.427E-03 0.568141 0.284E-02 0.018064 0.738E-04 2275.4210 + 52 -193.519819 0.419E-03 0.568281 0.279E-02 0.018068 0.725E-04 2316.5521 + 53 -193.519836 0.411E-03 0.568531 0.274E-02 0.018066 0.711E-04 2331.5040 + 54 -193.519770 0.409E-03 0.568240 0.271E-02 0.018051 0.715E-04 2366.6911 + 55 -193.519832 0.406E-03 0.568601 0.268E-02 0.018063 0.712E-04 2395.9784 + 56 -193.519837 0.397E-03 0.568727 0.262E-02 0.018059 0.693E-04 2405.1156 + 57 -193.519904 0.395E-03 0.569362 0.265E-02 0.018065 0.683E-04 2412.8478 + 58 -193.519879 0.389E-03 0.569053 0.262E-02 0.018066 0.671E-04 2452.8337 + 59 -193.519827 0.386E-03 0.568611 0.262E-02 0.018061 0.662E-04 2455.5359 + 60 -193.519846 0.380E-03 0.568813 0.258E-02 0.018064 0.651E-04 2478.4200 + 61 -193.519945 0.387E-03 0.569308 0.258E-02 0.018085 0.674E-04 2503.2987 + 62 -193.520008 0.386E-03 0.569865 0.260E-02 0.018092 0.667E-04 2531.3345 + 63 -193.520000 0.380E-03 0.569672 0.257E-02 0.018095 0.657E-04 2563.9352 + 64 -193.520032 0.375E-03 0.569943 0.254E-02 0.018097 0.647E-04 2571.3661 + 65 -193.519948 0.379E-03 0.569543 0.254E-02 0.018079 0.662E-04 2577.7810 + 66 -193.519921 0.374E-03 0.569311 0.250E-02 0.018076 0.650E-04 2581.1593 + 67 -193.519917 0.369E-03 0.569253 0.246E-02 0.018076 0.640E-04 2599.8582 + 68 -193.519986 0.370E-03 0.569673 0.246E-02 0.018088 0.642E-04 2628.0242 + 69 -193.520027 0.367E-03 0.569954 0.244E-02 0.018094 0.635E-04 2664.1272 + 70 -193.519988 0.364E-03 0.569785 0.241E-02 0.018086 0.631E-04 2668.4217 + 71 -193.520003 0.359E-03 0.569914 0.238E-02 0.018087 0.622E-04 2714.6730 + 72 -193.520021 0.354E-03 0.569933 0.235E-02 0.018092 0.616E-04 2719.9581 + 73 -193.520081 0.354E-03 0.570434 0.237E-02 0.018100 0.612E-04 2732.5737 + 74 -193.520034 0.353E-03 0.569991 0.238E-02 0.018097 0.605E-04 2780.1783 + 75 -193.520041 0.348E-03 0.570079 0.235E-02 0.018097 0.597E-04 2797.9267 + 76 -193.520024 0.344E-03 0.570003 0.232E-02 0.018093 0.590E-04 2813.9637 + 77 -193.519989 0.335E-03 0.569646 0.228E-02 0.018092 0.569E-04 2857.1612 + 78 -193.519989 0.331E-03 0.569557 0.225E-02 0.018095 0.562E-04 2890.3018 + 79 -193.519948 0.329E-03 0.569345 0.223E-02 0.018086 0.562E-04 2895.9040 + 80 -193.519939 0.325E-03 0.569384 0.220E-02 0.018082 0.556E-04 2940.7687 + 81 -193.519934 0.321E-03 0.569296 0.218E-02 0.018082 0.549E-04 2954.0197 + 82 -193.519910 0.318E-03 0.569211 0.215E-02 0.018077 0.546E-04 2978.0363 + 83 -193.519960 0.318E-03 0.569608 0.216E-02 0.018084 0.543E-04 2981.8283 + 84 -193.519930 0.316E-03 0.569429 0.214E-02 0.018078 0.540E-04 3018.8335 + 85 -193.519968 0.315E-03 0.569728 0.214E-02 0.018082 0.535E-04 3032.3182 + 86 -193.519957 0.311E-03 0.569872 0.212E-02 0.018074 0.535E-04 3072.3768 + 87 -193.519922 0.310E-03 0.569764 0.210E-02 0.018065 0.537E-04 3104.5144 + 88 -193.519981 0.312E-03 0.570035 0.209E-02 0.018078 0.547E-04 3105.6869 + 89 -193.519922 0.314E-03 0.569767 0.209E-02 0.018065 0.556E-04 3130.1230 + 90 -193.519920 0.310E-03 0.569753 0.206E-02 0.018065 0.550E-04 3136.8262 + 91 -193.519861 0.312E-03 0.569391 0.207E-02 0.018056 0.550E-04 3177.4306 + 92 -193.519880 0.311E-03 0.569648 0.207E-02 0.018055 0.544E-04 3202.6458 + 93 -193.519884 0.308E-03 0.569626 0.205E-02 0.018057 0.539E-04 3219.9541 + 94 -193.519970 0.316E-03 0.570234 0.211E-02 0.018070 0.548E-04 3229.2892 + 95 -193.519972 0.313E-03 0.570329 0.209E-02 0.018069 0.542E-04 3240.0226 + 96 -193.519932 0.312E-03 0.570110 0.208E-02 0.018062 0.542E-04 3267.1278 + 97 -193.520029 0.324E-03 0.570728 0.215E-02 0.018078 0.559E-04 3303.9437 + 98 -193.519991 0.323E-03 0.570440 0.215E-02 0.018073 0.556E-04 3319.5870 + 100 -193.519935 0.320E-03 0.570076 0.214E-02 0.018063 0.550E-04 3333.8875 + 101 -193.519924 0.317E-03 0.569927 0.213E-02 0.018064 0.544E-04 3344.6873 + 102 -193.519889 0.316E-03 0.569679 0.212E-02 0.018059 0.541E-04 3347.7179 + 103 -193.519838 0.317E-03 0.569419 0.212E-02 0.018049 0.545E-04 3386.1544 + 104 -193.519832 0.314E-03 0.569318 0.210E-02 0.018050 0.540E-04 3426.5083 + 105 -193.519811 0.310E-03 0.569295 0.207E-02 0.018043 0.532E-04 3455.4250 + 106 -193.519814 0.307E-03 0.569262 0.205E-02 0.018045 0.528E-04 3460.7064 + 107 -193.519829 0.305E-03 0.569295 0.203E-02 0.018049 0.524E-04 3468.7180 + 108 -193.519780 0.306E-03 0.569041 0.203E-02 0.018040 0.527E-04 3474.8525 + 109 -193.519757 0.304E-03 0.568930 0.201E-02 0.018035 0.525E-04 3482.7939 + 110 -193.519745 0.301E-03 0.568865 0.200E-02 0.018033 0.520E-04 3497.7497 + 111 -193.519739 0.299E-03 0.568752 0.198E-02 0.018034 0.516E-04 3527.3934 + 112 -193.519755 0.297E-03 0.568860 0.197E-02 0.018037 0.512E-04 3535.2905 + 113 -193.519738 0.294E-03 0.568798 0.195E-02 0.018032 0.509E-04 3558.9767 + 114 -193.519763 0.293E-03 0.569018 0.194E-02 0.018034 0.505E-04 3588.2866 + 115 -193.519753 0.291E-03 0.569026 0.193E-02 0.018030 0.502E-04 3602.4757 + 116 -193.519772 0.289E-03 0.569147 0.191E-02 0.018034 0.498E-04 3604.4226 + 117 -193.519818 0.290E-03 0.569368 0.191E-02 0.018043 0.504E-04 3613.5934 + 118 -193.519799 0.288E-03 0.569188 0.190E-02 0.018042 0.500E-04 3629.6797 + 119 -193.519818 0.286E-03 0.569261 0.189E-02 0.018047 0.499E-04 3631.7283 + 120 -193.519797 0.285E-03 0.569064 0.188E-02 0.018046 0.495E-04 3667.3371 + 121 -193.519787 0.282E-03 0.569030 0.186E-02 0.018043 0.490E-04 3673.3712 + 122 -193.519797 0.280E-03 0.569076 0.185E-02 0.018046 0.487E-04 3691.1578 + 123 -193.519754 0.281E-03 0.568740 0.186E-02 0.018041 0.486E-04 3726.6318 + 124 -193.519729 0.280E-03 0.568534 0.186E-02 0.018038 0.482E-04 3764.8752 + 125 -193.519754 0.279E-03 0.568590 0.184E-02 0.018046 0.485E-04 3798.4969 + 126 -193.519750 0.277E-03 0.568623 0.183E-02 0.018044 0.481E-04 3829.8899 + 127 -193.519743 0.275E-03 0.568544 0.182E-02 0.018043 0.478E-04 3838.2369 + 128 -193.519731 0.273E-03 0.568493 0.180E-02 0.018040 0.475E-04 3866.8073 + 129 -193.519723 0.271E-03 0.568436 0.179E-02 0.018038 0.472E-04 3876.1554 + 131 -193.519750 0.267E-03 0.568566 0.177E-02 0.018043 0.466E-04 3899.7456 + 132 -193.519752 0.265E-03 0.568692 0.176E-02 0.018042 0.462E-04 3905.2437 + 133 -193.519721 0.265E-03 0.568496 0.175E-02 0.018036 0.462E-04 3913.7347 + 134 -193.519704 0.264E-03 0.568313 0.175E-02 0.018035 0.459E-04 3937.0169 + 135 -193.519732 0.261E-03 0.568412 0.173E-02 0.018043 0.456E-04 3945.1027 + 136 -193.519752 0.259E-03 0.568510 0.172E-02 0.018047 0.455E-04 3963.7651 + 137 -193.519766 0.258E-03 0.568579 0.171E-02 0.018050 0.452E-04 3998.7899 + 138 -193.519790 0.257E-03 0.568680 0.170E-02 0.018055 0.452E-04 4020.3966 + 139 -193.519795 0.255E-03 0.568739 0.169E-02 0.018056 0.449E-04 4029.3971 + 140 -193.519834 0.256E-03 0.569045 0.171E-02 0.018061 0.449E-04 4036.5497 + 141 -193.519830 0.255E-03 0.568967 0.170E-02 0.018062 0.446E-04 4049.3574 + 142 -193.519835 0.253E-03 0.568991 0.168E-02 0.018063 0.443E-04 4064.0778 + 143 -193.519836 0.251E-03 0.569067 0.167E-02 0.018060 0.440E-04 4095.7905 + 144 -193.519835 0.249E-03 0.569066 0.166E-02 0.018060 0.437E-04 4100.9005 + 145 -193.519846 0.248E-03 0.569149 0.165E-02 0.018062 0.435E-04 4111.1026 + 146 -193.519849 0.246E-03 0.569102 0.164E-02 0.018064 0.432E-04 4124.5604 + 147 -193.519891 0.248E-03 0.569385 0.166E-02 0.018071 0.435E-04 4155.9470 + 148 -193.519899 0.247E-03 0.569529 0.165E-02 0.018070 0.433E-04 4163.9036 + 149 -193.519900 0.243E-03 0.569552 0.161E-02 0.018071 0.434E-04 4187.5633 + 150 -193.519888 0.241E-03 0.569468 0.160E-02 0.018069 0.432E-04 4197.2872 + 151 -193.519894 0.240E-03 0.569506 0.159E-02 0.018070 0.429E-04 4206.8528 + 152 -193.519882 0.239E-03 0.569427 0.158E-02 0.018068 0.427E-04 4238.0495 + 153 -193.519909 0.239E-03 0.569630 0.159E-02 0.018071 0.426E-04 4253.7366 + 154 -193.519896 0.237E-03 0.569500 0.158E-02 0.018071 0.423E-04 4282.5528 + 155 -193.519897 0.236E-03 0.569496 0.157E-02 0.018071 0.420E-04 4314.1270 + 156 -193.519897 0.234E-03 0.569503 0.156E-02 0.018071 0.418E-04 4327.6576 + 157 -193.519892 0.233E-03 0.569506 0.155E-02 0.018069 0.416E-04 4341.6720 + 158 -193.519900 0.232E-03 0.569543 0.154E-02 0.018070 0.413E-04 4350.0577 + 159 -193.519879 0.231E-03 0.569380 0.154E-02 0.018067 0.412E-04 4367.2012 + 160 -193.519890 0.230E-03 0.569419 0.153E-02 0.018071 0.410E-04 4382.6927 + 161 -193.519880 0.229E-03 0.569392 0.153E-02 0.018068 0.406E-04 4392.7894 + 162 -193.519892 0.228E-03 0.569445 0.152E-02 0.018070 0.404E-04 4398.9644 + 163 -193.519872 0.228E-03 0.569308 0.152E-02 0.018068 0.402E-04 4433.6320 + 165 -193.519867 0.226E-03 0.569402 0.151E-02 0.018065 0.401E-04 4450.2377 + 166 -193.519887 0.226E-03 0.569494 0.150E-02 0.018069 0.401E-04 4456.9656 + 167 -193.519907 0.225E-03 0.569617 0.150E-02 0.018072 0.400E-04 4471.0411 + 168 -193.519920 0.224E-03 0.569710 0.149E-02 0.018074 0.398E-04 4485.4938 + 169 -193.519918 0.223E-03 0.569681 0.148E-02 0.018074 0.395E-04 4500.7746 + 170 -193.519892 0.223E-03 0.569439 0.149E-02 0.018072 0.393E-04 4525.8937 + 171 -193.519895 0.222E-03 0.569414 0.149E-02 0.018074 0.392E-04 4545.2864 + 172 -193.519895 0.221E-03 0.569453 0.148E-02 0.018073 0.389E-04 4573.6701 + 173 -193.519899 0.219E-03 0.569464 0.147E-02 0.018074 0.387E-04 4577.6399 + 174 -193.519882 0.219E-03 0.569298 0.147E-02 0.018072 0.385E-04 4602.3642 + 175 -193.519857 0.217E-03 0.569146 0.147E-02 0.018068 0.379E-04 4626.4758 + 176 -193.519860 0.216E-03 0.569190 0.146E-02 0.018067 0.377E-04 4641.3900 + 177 -193.519863 0.215E-03 0.569221 0.145E-02 0.018068 0.375E-04 4654.7410 + 179 -193.519861 0.212E-03 0.569159 0.144E-02 0.018069 0.372E-04 4663.5789 + 180 -193.519877 0.212E-03 0.569289 0.144E-02 0.018071 0.370E-04 4669.9854 + 181 -193.519900 0.212E-03 0.569435 0.143E-02 0.018075 0.370E-04 4693.2287 + 182 -193.519914 0.211E-03 0.569547 0.143E-02 0.018077 0.369E-04 4720.5380 + 183 -193.519930 0.211E-03 0.569585 0.142E-02 0.018082 0.370E-04 4727.4241 + 184 -193.519958 0.211E-03 0.569790 0.143E-02 0.018086 0.370E-04 4729.7083 + 185 -193.519960 0.210E-03 0.569814 0.142E-02 0.018085 0.368E-04 4739.2599 + 186 -193.519934 0.211E-03 0.569663 0.142E-02 0.018081 0.368E-04 4753.7044 + 187 -193.519932 0.209E-03 0.569665 0.142E-02 0.018080 0.366E-04 4757.4130 + 188 -193.519911 0.212E-03 0.569527 0.143E-02 0.018077 0.368E-04 4770.9846 + 189 -193.519917 0.211E-03 0.569593 0.142E-02 0.018078 0.366E-04 4784.6302 + 190 -193.519897 0.210E-03 0.569447 0.142E-02 0.018075 0.365E-04 4798.9750 + 191 -193.519880 0.210E-03 0.569327 0.142E-02 0.018073 0.364E-04 4818.1437 + 192 -193.519886 0.209E-03 0.569383 0.142E-02 0.018074 0.362E-04 4832.8165 + 193 -193.519912 0.210E-03 0.569551 0.142E-02 0.018078 0.363E-04 4844.1344 + 194 -193.519922 0.209E-03 0.569620 0.141E-02 0.018079 0.361E-04 4871.5053 + 195 -193.519893 0.210E-03 0.569393 0.142E-02 0.018076 0.361E-04 4876.1324 + 196 -193.519878 0.209E-03 0.569286 0.142E-02 0.018073 0.360E-04 4886.5541 + 197 -193.519868 0.208E-03 0.569201 0.142E-02 0.018072 0.358E-04 4893.7319 + 198 -193.519880 0.208E-03 0.569264 0.141E-02 0.018074 0.357E-04 4907.7255 + 199 -193.519876 0.207E-03 0.569245 0.140E-02 0.018074 0.355E-04 4916.5847 + 201 -193.519886 0.205E-03 0.569278 0.139E-02 0.018076 0.353E-04 4931.2684 + 202 -193.519880 0.204E-03 0.569214 0.138E-02 0.018075 0.351E-04 4940.5737 + 203 -193.519884 0.203E-03 0.569236 0.138E-02 0.018076 0.350E-04 4959.7905 + 205 -193.519857 0.201E-03 0.569162 0.136E-02 0.018069 0.348E-04 4968.4028 + 206 -193.519858 0.200E-03 0.569174 0.135E-02 0.018069 0.346E-04 4973.0601 + 207 -193.519860 0.199E-03 0.569195 0.135E-02 0.018069 0.345E-04 5002.9379 + 208 -193.519855 0.198E-03 0.569204 0.134E-02 0.018067 0.344E-04 5008.1413 + 209 -193.519856 0.197E-03 0.569200 0.133E-02 0.018067 0.342E-04 5011.5879 + 210 -193.519850 0.196E-03 0.569116 0.133E-02 0.018068 0.340E-04 5022.2719 + 211 -193.519857 0.195E-03 0.569241 0.133E-02 0.018067 0.339E-04 5028.1299 + 212 -193.519824 0.197E-03 0.568999 0.135E-02 0.018062 0.341E-04 5029.8675 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.806222644945094E-002 + ------- + +.. >>>>> [ RES MEM : 4.896183 GB ] [ VIRT MEM : 16.966858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7273.162828 s ] [ CPU TIME: 916623.971067 s ] <<<<< .. + +* Number of generators 2621427 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.896183 GB ] [ VIRT MEM : 16.966858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7273.260740 s ] [ CPU TIME: 916629.710099 s ] <<<<< .. + +* Number of selectors 2621427 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8639049792871601 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42148434 +# PT2 -0.09833942 0.00019732 +# rPT2 -0.09659470 0.00019382 +# +# E+PT2 -193.51982376 0.00019732 +# E+rPT2 -193.51807905 0.00019382 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.909670014747255E-003 + E = -193.421484344993 + Variance = 0.568998556764919 +/- 1.345396193597299E-003 + PT norm = 0.134395782855903 +/- 1.267130495800672E-004 + PT2 = -9.833941667103110E-002 +/- 1.973222783128616E-004 + rPT2 = -9.659470130229203E-002 +/- 1.938214317223360E-004 + E+PT2 = -193.519823761664 +/- 1.973222783128616E-004 + E+rPT2 = -193.518079046295 +/- 1.938214317223360E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.889493507610 + Vee = 219.388388270483 + Vecp = 0.000000000000000E+000 + T = 193.189604915091 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1007 -193.56992733 + -0.1062 -193.55226285 + -0.1124 -193.55596392 + -0.1313 -193.54984925 + -0.1720 -193.54271934 + -0.2247 -193.54093352 + -0.2817 -193.53989008 + =========== =================== + +* Number of unique alpha determinants 301345 +* Number of unique beta determinants 301345 + +.. >>>>> [ RES MEM : 5.248543 GB ] [ VIRT MEM : 17.720673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7298.156177 s ] [ CPU TIME: 919500.687178 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.925633586943150 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4214843450 0.004910 0.150E-02 + 1 -193.4280400940 0.005329 0.776E-04 + 2 -193.4281450499 0.005150 0.596E-05 + 3 -193.4281633402 0.005116 0.976E-06 + 4 -193.4281659631 0.005080 0.189E-06 + 5 -193.4281664210 0.005059 0.239E-07 + 6 -193.4281664899 0.005052 0.312E-08 + 7 -193.4281664972 0.005051 0.310E-09 + 8 -193.4281664980 0.005051 0.308E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.238125 GB ] [ VIRT MEM : 24.765205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7473.194131 s ] [ CPU TIME: 939809.133089 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.238079 GB ] [ VIRT MEM : 17.718315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7473.672384 s ] [ CPU TIME: 939821.773467 s ] <<<<< .. + +* Energy of state 1 -193.4281664979661 +* S^2 of state 1 0.5050603324586588E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.818516 GB ] [ VIRT MEM : 17.267860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7499.682414 s ] [ CPU TIME: 940158.278578 s ] <<<<< .. + +* Number of generators 5242864 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.866245 GB ] [ VIRT MEM : 17.256310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7501.221925 s ] [ CPU TIME: 940285.695079 s ] <<<<< .. + +* Number of selectors 5242864 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -193.4281664979661 + +.. >>>>> [ RES MEM : 5.657841 GB ] [ VIRT MEM : 17.977825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7503.185824 s ] [ CPU TIME: 940524.219984 s ] <<<<< .. + +* Number of generators 5242864 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.696751 GB ] [ VIRT MEM : 18.020798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7503.269193 s ] [ CPU TIME: 940524.303219 s ] <<<<< .. + +* Number of selectors 5242864 +* pt2_n_tasks_max 525 +* Number of tasks 6866606 +* Number of fragmented tasks 41129 +* Number of threads for PT2 128 +* Memory (Gb) 42.16907518833876 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.520194 0.200E-02 0.531400 0.920E-02 0.016879 0.467E-03 594.3755 + 4 -193.519323 0.167E-02 0.529603 0.669E-02 0.016620 0.423E-03 747.1456 + 5 -193.519702 0.133E-02 0.534422 0.722E-02 0.016623 0.320E-03 898.7268 + 6 -193.519271 0.116E-02 0.532939 0.604E-02 0.016522 0.279E-03 1051.9233 + 7 -193.519430 0.987E-03 0.532726 0.506E-02 0.016579 0.242E-03 1211.4659 + 8 -193.521106 0.195E-02 0.545406 0.137E-01 0.016787 0.309E-03 1352.6425 + 9 -193.521031 0.171E-02 0.545467 0.120E-01 0.016755 0.273E-03 1505.7386 + 10 -193.520776 0.155E-02 0.543447 0.109E-01 0.016724 0.246E-03 1544.2049 + 11 -193.521196 0.146E-02 0.545678 0.101E-01 0.016811 0.239E-03 1621.8908 + 12 -193.521535 0.137E-02 0.547685 0.943E-02 0.016868 0.225E-03 1748.9019 + 13 -193.521501 0.126E-02 0.547731 0.860E-02 0.016852 0.207E-03 1864.5845 + 14 -193.521390 0.117E-02 0.546486 0.805E-02 0.016852 0.191E-03 2008.8022 + 15 -193.521074 0.113E-02 0.544517 0.775E-02 0.016799 0.186E-03 2135.6556 + 16 -193.520954 0.107E-02 0.544211 0.725E-02 0.016762 0.178E-03 2163.8744 + 17 -193.521199 0.103E-02 0.545851 0.700E-02 0.016802 0.172E-03 2232.0340 + 18 -193.521162 0.971E-03 0.546309 0.661E-02 0.016779 0.164E-03 2372.1754 + 19 -193.521003 0.932E-03 0.545421 0.631E-02 0.016750 0.157E-03 2514.0944 + 20 -193.520833 0.899E-03 0.543980 0.613E-02 0.016735 0.151E-03 2655.8518 + 21 -193.521101 0.896E-03 0.545970 0.617E-02 0.016769 0.147E-03 2684.7339 + 22 -193.520869 0.886E-03 0.544468 0.607E-02 0.016729 0.146E-03 2787.9484 + 23 -193.520906 0.847E-03 0.544620 0.580E-02 0.016734 0.140E-03 2862.4703 + 24 -193.520860 0.812E-03 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0.227E-03 0.546421 0.148E-02 0.016736 0.400E-04 11587.9637 + 196 -193.521011 0.226E-03 0.546415 0.147E-02 0.016734 0.398E-04 11612.7168 + 197 -193.521022 0.225E-03 0.546429 0.146E-02 0.016737 0.397E-04 11647.6119 + 198 -193.520998 0.225E-03 0.546238 0.147E-02 0.016734 0.396E-04 11681.6950 + 199 -193.520982 0.225E-03 0.546170 0.146E-02 0.016730 0.396E-04 11694.0248 + 200 -193.520986 0.224E-03 0.546182 0.145E-02 0.016731 0.394E-04 11700.5809 + 201 -193.520979 0.223E-03 0.546152 0.145E-02 0.016730 0.392E-04 11737.2542 + 202 -193.520968 0.222E-03 0.546093 0.144E-02 0.016728 0.391E-04 11752.7566 + 203 -193.520944 0.222E-03 0.545934 0.144E-02 0.016724 0.391E-04 11783.5536 + 204 -193.520938 0.221E-03 0.545876 0.144E-02 0.016724 0.389E-04 11791.4002 + 205 -193.520928 0.220E-03 0.545793 0.143E-02 0.016722 0.387E-04 11815.5261 + 206 -193.520921 0.219E-03 0.545779 0.143E-02 0.016721 0.386E-04 11837.5637 + 207 -193.520929 0.218E-03 0.545874 0.142E-02 0.016721 0.384E-04 11888.2042 + 208 -193.520908 0.218E-03 0.545806 0.142E-02 0.016715 0.385E-04 11903.3263 + 209 -193.520937 0.219E-03 0.546018 0.143E-02 0.016719 0.385E-04 11918.9128 + 210 -193.520906 0.220E-03 0.545817 0.142E-02 0.016715 0.388E-04 11935.0948 + 211 -193.520905 0.219E-03 0.545795 0.142E-02 0.016715 0.387E-04 11940.1458 + 212 -193.520915 0.219E-03 0.545860 0.141E-02 0.016716 0.385E-04 11959.2916 + 213 -193.520896 0.218E-03 0.545729 0.141E-02 0.016713 0.384E-04 11983.6310 + 214 -193.520911 0.218E-03 0.545807 0.141E-02 0.016716 0.383E-04 12016.3087 + 215 -193.520923 0.217E-03 0.545912 0.140E-02 0.016718 0.382E-04 12058.6805 + 216 -193.520947 0.217E-03 0.546006 0.140E-02 0.016724 0.386E-04 12086.4986 + 217 -193.520959 0.217E-03 0.546134 0.140E-02 0.016725 0.384E-04 12109.8744 + 218 -193.520968 0.216E-03 0.546195 0.139E-02 0.016726 0.382E-04 12151.0811 + 219 -193.521016 0.220E-03 0.546439 0.141E-02 0.016735 0.392E-04 12165.4295 + 220 -193.521027 0.220E-03 0.546534 0.141E-02 0.016736 0.390E-04 12185.4574 + 221 -193.521020 0.219E-03 0.546529 0.140E-02 0.016734 0.389E-04 12219.9666 + 222 -193.521016 0.218E-03 0.546510 0.139E-02 0.016734 0.387E-04 12241.9118 + 223 -193.521007 0.217E-03 0.546452 0.139E-02 0.016732 0.386E-04 12253.0724 + 224 -193.520990 0.217E-03 0.546363 0.139E-02 0.016729 0.385E-04 12301.7551 + 225 -193.520987 0.216E-03 0.546330 0.138E-02 0.016729 0.384E-04 12307.0674 + 226 -193.520995 0.215E-03 0.546356 0.137E-02 0.016730 0.383E-04 12346.1402 + 227 -193.520970 0.212E-03 0.546206 0.135E-02 0.016727 0.378E-04 12374.2038 + 228 -193.520952 0.212E-03 0.546089 0.135E-02 0.016724 0.377E-04 12411.1388 + 229 -193.520923 0.213E-03 0.545888 0.136E-02 0.016720 0.378E-04 12445.6803 + 230 -193.520938 0.212E-03 0.545985 0.136E-02 0.016722 0.377E-04 12469.7666 + 231 -193.520945 0.212E-03 0.546000 0.135E-02 0.016725 0.376E-04 12501.9165 + 232 -193.520942 0.211E-03 0.546008 0.135E-02 0.016723 0.375E-04 12529.0459 + 233 -193.520930 0.210E-03 0.545920 0.135E-02 0.016722 0.374E-04 12537.1751 + 234 -193.520932 0.209E-03 0.545957 0.134E-02 0.016722 0.372E-04 12565.8284 + 235 -193.520933 0.208E-03 0.545962 0.133E-02 0.016722 0.370E-04 12590.0802 + 236 -193.520929 0.207E-03 0.545922 0.133E-02 0.016722 0.369E-04 12611.0908 + 237 -193.520923 0.207E-03 0.545924 0.132E-02 0.016720 0.368E-04 12629.3020 + 238 -193.520914 0.206E-03 0.545860 0.132E-02 0.016719 0.366E-04 12635.9490 + 239 -193.520912 0.205E-03 0.545854 0.131E-02 0.016718 0.365E-04 12656.4355 + 240 -193.520902 0.205E-03 0.545829 0.131E-02 0.016716 0.364E-04 12671.5749 + 241 -193.520914 0.204E-03 0.545916 0.131E-02 0.016717 0.363E-04 12695.1788 + 242 -193.520911 0.203E-03 0.545896 0.130E-02 0.016717 0.361E-04 12722.2365 + 243 -193.520902 0.203E-03 0.545835 0.130E-02 0.016716 0.360E-04 12734.8942 + 244 -193.520921 0.204E-03 0.545998 0.130E-02 0.016717 0.365E-04 12771.7531 + 245 -193.520927 0.204E-03 0.546062 0.130E-02 0.016718 0.363E-04 12793.9293 + 246 -193.520927 0.203E-03 0.546076 0.129E-02 0.016717 0.362E-04 12800.8155 + 247 -193.520920 0.202E-03 0.546030 0.129E-02 0.016716 0.361E-04 12824.0216 + 248 -193.520936 0.202E-03 0.546159 0.129E-02 0.016718 0.360E-04 12857.9911 + 249 -193.520946 0.201E-03 0.546152 0.128E-02 0.016722 0.360E-04 12865.4522 + 250 -193.520951 0.201E-03 0.546199 0.128E-02 0.016722 0.359E-04 12889.9085 + 251 -193.520940 0.200E-03 0.546151 0.127E-02 0.016720 0.358E-04 12931.2163 + 252 -193.520937 0.199E-03 0.546121 0.127E-02 0.016719 0.357E-04 12948.3063 + 253 -193.520953 0.199E-03 0.546255 0.127E-02 0.016721 0.356E-04 12972.2650 + 254 -193.520951 0.199E-03 0.546236 0.127E-02 0.016721 0.355E-04 12995.3206 + 255 -193.520943 0.198E-03 0.546226 0.126E-02 0.016719 0.354E-04 13021.7813 + 256 -193.520948 0.197E-03 0.546207 0.126E-02 0.016721 0.353E-04 13044.6535 + 257 -193.520932 0.197E-03 0.546150 0.125E-02 0.016717 0.354E-04 13064.1811 + 258 -193.520943 0.197E-03 0.546265 0.125E-02 0.016718 0.352E-04 13099.9190 + 259 -193.520952 0.196E-03 0.546305 0.125E-02 0.016720 0.351E-04 13126.2367 + 260 -193.520968 0.196E-03 0.546367 0.125E-02 0.016723 0.352E-04 13155.8882 + 261 -193.520988 0.196E-03 0.546524 0.125E-02 0.016726 0.351E-04 13173.0756 + 262 -193.520984 0.195E-03 0.546515 0.125E-02 0.016725 0.350E-04 13179.6581 + 263 -193.521000 0.195E-03 0.546615 0.125E-02 0.016728 0.350E-04 13203.2229 + 264 -193.520995 0.195E-03 0.546557 0.124E-02 0.016727 0.349E-04 13240.9580 + 265 -193.521006 0.193E-03 0.546668 0.124E-02 0.016729 0.346E-04 13262.4283 + 266 -193.521025 0.194E-03 0.546798 0.124E-02 0.016732 0.346E-04 13296.4872 + 267 -193.521025 0.193E-03 0.546800 0.123E-02 0.016732 0.345E-04 13321.5268 + 268 -193.521011 0.193E-03 0.546723 0.123E-02 0.016729 0.344E-04 13344.2276 + 269 -193.521011 0.192E-03 0.546713 0.123E-02 0.016730 0.343E-04 13361.2151 + 270 -193.521003 0.191E-03 0.546671 0.122E-02 0.016728 0.342E-04 13385.8939 + 271 -193.520999 0.191E-03 0.546642 0.122E-02 0.016727 0.341E-04 13418.3387 + 272 -193.521004 0.190E-03 0.546670 0.121E-02 0.016728 0.340E-04 13441.7092 + 273 -193.520990 0.190E-03 0.546608 0.121E-02 0.016725 0.340E-04 13448.5608 + 274 -193.520990 0.189E-03 0.546592 0.121E-02 0.016726 0.339E-04 13457.6953 + 275 -193.521001 0.189E-03 0.546652 0.120E-02 0.016728 0.338E-04 13485.2964 + 276 -193.520987 0.189E-03 0.546599 0.120E-02 0.016725 0.338E-04 13510.7142 + 277 -193.521006 0.189E-03 0.546724 0.120E-02 0.016728 0.338E-04 13537.7116 + 278 -193.521004 0.188E-03 0.546757 0.120E-02 0.016727 0.337E-04 13552.6339 + 279 -193.521019 0.188E-03 0.546841 0.120E-02 0.016730 0.337E-04 13570.0550 + 280 -193.521017 0.188E-03 0.546847 0.119E-02 0.016729 0.336E-04 13604.0914 + 281 -193.521038 0.183E-03 0.547057 0.116E-02 0.016729 0.329E-04 13619.9836 + 282 -193.521026 0.182E-03 0.546994 0.116E-02 0.016727 0.328E-04 13630.7965 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.672772986021755E-002 + ------- + +.. >>>>> [ RES MEM : 6.794964 GB ] [ VIRT MEM : 18.537334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21160.252862 s ] [ CPU TIME: 2677473.277539 s ] <<<<< .. + +* Number of generators 5242864 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.794964 GB ] [ VIRT MEM : 18.537334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21160.355678 s ] [ CPU TIME: 2677473.380212 s ] <<<<< .. + +* Number of selectors 5242864 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8715723473573617 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42816650 +# PT2 -0.09286329 0.00018179 +# rPT2 -0.09133546 0.00017880 +# +# E+PT2 -193.52102979 0.00018179 +# E+rPT2 -193.51950195 0.00017880 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.050603324586588E-003 + E = -193.428166497966 + Variance = 0.547016903623806 +/- 1.157902468384257E-003 + PT norm = 0.129335725382500 +/- 1.265080344334723E-004 + PT2 = -9.286329141844858E-002 +/- 1.817909327220882E-004 + rPT2 = -9.133545657421548E-002 +/- 1.788000143824948E-004 + E+PT2 = -193.521029789384 +/- 1.817909327220882E-004 + E+rPT2 = -193.519501954540 +/- 1.788000143824948E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.908467246591 + Vee = 219.381997636814 + Vecp = 0.000000000000000E+000 + T = 193.208287134767 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0966 -193.54421310 + -0.1007 -193.55463437 + -0.1062 -193.55110554 + -0.1124 -193.55396911 + -0.1313 -193.55016626 + -0.1720 -193.54363624 + -0.2247 -193.54164671 + =========== =================== + +* Number of unique alpha determinants 481544 +* Number of unique beta determinants 481719 + +.. >>>>> [ RES MEM : 7.496243 GB ] [ VIRT MEM : 20.405838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21256.558000 s ] [ CPU TIME: 2688289.343337 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.21615481376648 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4281664980 0.005051 0.160E-02 + 1 -193.4354222340 0.005542 0.890E-04 + 2 -193.4355323713 0.005391 0.613E-05 + 3 -193.4355511909 0.005337 0.886E-06 + 4 -193.4355534997 0.005316 0.118E-06 + 5 -193.4355537977 0.005303 0.169E-07 + 6 -193.4355538419 0.005295 0.267E-08 + 7 -193.4355538487 0.005292 0.407E-09 + 8 -193.4355538498 0.005291 0.522E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.410362 GB ] [ VIRT MEM : 34.388420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21910.050279 s ] [ CPU TIME: 2764493.051137 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.332180 GB ] [ VIRT MEM : 20.208714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21910.978835 s ] [ CPU TIME: 2764503.317345 s ] <<<<< .. + +* Energy of state 1 -193.4355538497940 +* S^2 of state 1 0.5291468201969254E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.322910 GB ] [ VIRT MEM : 20.208714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21963.398067 s ] [ CPU TIME: 2765095.871526 s ] <<<<< .. + +* Number of generators 10485748 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.121738 GB ] [ VIRT MEM : 19.151619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21966.632285 s ] [ CPU TIME: 2765308.842426 s ] <<<<< .. + +* Number of selectors 10485748 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4355538497940 + +.. >>>>> [ RES MEM : 8.068645 GB ] [ VIRT MEM : 20.147560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21970.920742 s ] [ CPU TIME: 2765776.597090 s ] <<<<< .. + +* Number of generators 10485748 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.987232 GB ] [ VIRT MEM : 20.061615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21971.106231 s ] [ CPU TIME: 2765776.782449 s ] <<<<< .. + +* Number of selectors 10485748 +* pt2_n_tasks_max 638 +* Number of tasks 12373635 +* Number of fragmented tasks 41601 +* Number of threads for PT2 128 +* Memory (Gb) 41.96699897930026 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.520902 0.111E-02 0.515624 0.112E-01 0.015016 0.996E-04 308.8555 + 4 -193.521255 0.863E-03 0.514772 0.758E-02 0.015140 0.158E-03 353.6313 + 5 -193.521554 0.727E-03 0.516617 0.606E-02 0.015197 0.134E-03 403.8515 + 6 -193.521716 0.611E-03 0.517393 0.496E-02 0.015237 0.116E-03 456.1203 + 7 -193.521721 0.512E-03 0.515757 0.449E-02 0.015275 0.105E-03 481.5504 + 8 -193.522337 0.772E-03 0.520729 0.636E-02 0.015357 0.127E-03 538.0467 + 9 -193.522288 0.679E-03 0.520013 0.563E-02 0.015358 0.111E-03 587.6771 + 11 -193.521763 0.655E-03 0.516204 0.526E-02 0.015277 0.107E-03 597.0817 + 12 -193.521976 0.638E-03 0.518095 0.517E-02 0.015304 0.103E-03 624.6547 + 13 -193.522291 0.668E-03 0.520479 0.534E-02 0.015338 0.101E-03 664.7506 + 14 -193.522315 0.618E-03 0.520483 0.493E-02 0.015341 0.929E-04 686.8882 + 15 -193.522640 0.663E-03 0.523250 0.538E-02 0.015376 0.936E-04 730.6122 + 16 -193.522718 0.625E-03 0.523713 0.505E-02 0.015391 0.887E-04 731.7884 + 17 -193.523153 0.734E-03 0.525852 0.521E-02 0.015474 0.119E-03 745.6534 + 18 -193.523489 0.771E-03 0.527995 0.537E-02 0.015528 0.125E-03 776.5013 + 19 -193.523196 0.785E-03 0.525984 0.543E-02 0.015481 0.128E-03 798.6466 + 20 -193.523155 0.745E-03 0.525656 0.516E-02 0.015475 0.121E-03 837.4073 + 21 -193.523046 0.717E-03 0.524760 0.499E-02 0.015460 0.116E-03 842.4630 + 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0.015394 0.329E-04 3666.3137 + 308 -193.522747 0.187E-03 0.522844 0.119E-02 0.015395 0.329E-04 3668.5945 + 309 -193.522752 0.187E-03 0.522869 0.119E-02 0.015396 0.328E-04 3675.4083 + 311 -193.522738 0.186E-03 0.522750 0.119E-02 0.015394 0.326E-04 3679.7227 + 312 -193.522717 0.186E-03 0.522594 0.119E-02 0.015391 0.326E-04 3684.5895 + 313 -193.522718 0.186E-03 0.522605 0.119E-02 0.015391 0.325E-04 3690.8594 + 314 -193.522730 0.186E-03 0.522685 0.119E-02 0.015393 0.325E-04 3695.9200 + 316 -193.522726 0.185E-03 0.522663 0.118E-02 0.015393 0.323E-04 3699.8037 + 317 -193.522717 0.184E-03 0.522605 0.118E-02 0.015391 0.322E-04 3712.0096 + 318 -193.522724 0.184E-03 0.522659 0.118E-02 0.015392 0.321E-04 3728.3804 + 319 -193.522732 0.183E-03 0.522749 0.118E-02 0.015393 0.320E-04 3739.5172 + 322 -193.522730 0.183E-03 0.522773 0.117E-02 0.015392 0.319E-04 3744.3629 + 324 -193.522712 0.182E-03 0.522687 0.117E-02 0.015388 0.319E-04 3761.5988 + 329 -193.522710 0.180E-03 0.522714 0.115E-02 0.015386 0.316E-04 3766.0991 + 330 -193.522714 0.180E-03 0.522715 0.115E-02 0.015387 0.315E-04 3770.3543 + 331 -193.522716 0.179E-03 0.522721 0.114E-02 0.015388 0.314E-04 3778.3324 + 335 -193.522699 0.178E-03 0.522650 0.113E-02 0.015385 0.311E-04 3784.4113 + 336 -193.522686 0.178E-03 0.522576 0.113E-02 0.015382 0.311E-04 3785.6542 + 338 -193.522697 0.177E-03 0.522667 0.113E-02 0.015383 0.310E-04 3787.4216 + 340 -193.522707 0.176E-03 0.522754 0.113E-02 0.015385 0.308E-04 3810.9948 + 344 -193.522685 0.174E-03 0.522614 0.111E-02 0.015381 0.306E-04 3817.1873 + 346 -193.522672 0.174E-03 0.522548 0.111E-02 0.015378 0.305E-04 3826.0521 + 347 -193.522669 0.173E-03 0.522534 0.111E-02 0.015378 0.304E-04 3846.6056 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.537535222779107E-002 + ------- + +.. >>>>> [ RES MEM : 9.716969 GB ] [ VIRT MEM : 21.535816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25855.610635 s ] [ CPU TIME: 3208472.529711 s ] <<<<< .. + +* Number of generators 10485748 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.677498 GB ] [ VIRT MEM : 21.492844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25855.868176 s ] [ CPU TIME: 3208472.787082 s ] <<<<< .. + +* Number of selectors 10485748 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.43555385 +# PT2 -0.08709032 0.00017113 +# rPT2 -0.08577156 0.00016854 +# +# E+PT2 -193.52264417 0.00017113 +# E+rPT2 -193.52132541 0.00016854 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.291468201969254E-003 + E = -193.435553849794 + Variance = 0.522348597904815 +/- 1.093351274833335E-003 + PT norm = 0.123997387987776 +/- 1.211319074983200E-004 + PT2 = -8.709032421338475E-002 +/- 1.711348935917460E-004 + rPT2 = -8.577155632378081E-002 +/- 1.685434782479862E-004 + E+PT2 = -193.522644174007 +/- 1.711348935917460E-004 + E+rPT2 = -193.521325406118 +/- 1.685434782479862E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.923844381172 + Vee = 219.371522712781 + Vecp = 0.000000000000000E+000 + T = 193.226751841554 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0913 -193.54943523 + -0.0966 -193.54702517 + -0.1007 -193.55168944 + -0.1062 -193.55047879 + -0.1124 -193.55260518 + -0.1313 -193.55025260 + -0.1720 -193.54442722 + =========== =================== + +Wall time: 7:11:10 + diff --git a/output/cyclopentadiene.locfci.out b/output/cyclopentadiene.locfci.out new file mode 100644 index 0000000..edaf0d5 --- /dev/null +++ b/output/cyclopentadiene.locfci.out @@ -0,0 +1,7569 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform cyclopentadiene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 24:06:49 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : cyclopentadiene + + +Task server running : tcp://10.131.4.176:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.028956 s ] <<<<< .. + +* mo_num 100 + MO map initialized: 12753775 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068277 s ] [ CPU TIME: 0.261451 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074332 s ] [ CPU TIME: 1.029603 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093118 s ] [ CPU TIME: 3.416461 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100504 s ] [ CPU TIME: 4.355126 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105976 s ] [ CPU TIME: 5.044407 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106937 s ] [ CPU TIME: 5.164826 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108036 s ] [ CPU TIME: 5.306119 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016876 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114000 s ] [ CPU TIME: 6.025800 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119317 s ] [ CPU TIME: 6.670163 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016941 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124453 s ] [ CPU TIME: 7.262271 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016941 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125661 s ] [ CPU TIME: 7.416783 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128992 s ] [ CPU TIME: 7.831355 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019596 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.194978 s ] [ CPU TIME: 12.125752 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197747 s ] [ CPU TIME: 12.483718 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019863 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.202132 s ] [ CPU TIME: 13.041249 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206126 s ] [ CPU TIME: 13.549424 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.209718 s ] [ CPU TIME: 14.006402 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0783 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10511221 + cpu time : 271.724135000000 s + wall time : 2.73440098762512 s ( x 99.3724535025119 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.173920 GB ] [ VIRT MEM : 8.963657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.837184 s ] [ CPU TIME: 276.124212 s ] <<<<< .. + + Read mo_coef + Buffers : 34.28730 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955463 GB ] [ VIRT MEM : 11.817562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.021997 s ] [ CPU TIME: 289.206729 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955463 GB ] [ VIRT MEM : 11.817562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.022805 s ] [ CPU TIME: 289.311892 s ] <<<<< .. + + 29.52381 % in 3.46292209625244 s 193.448902130127 MB + Molecular integrals provided: + Size of MO map 193.448902130127 MB + Number of MO integrals: 12743652 + cpu time : 401.444596000000 s + wall time : 4.38425898551941 s ( x 91.5649822070081 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662788 GB ] [ VIRT MEM : 9.548367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.222303 s ] [ CPU TIME: 677.913545 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662788 GB ] [ VIRT MEM : 9.548367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.224204 s ] [ CPU TIME: 678.153922 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662788 GB ] [ VIRT MEM : 9.548367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.232567 s ] [ CPU TIME: 679.218310 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662788 GB ] [ VIRT MEM : 9.548367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.233462 s ] [ CPU TIME: 679.332594 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.664822 GB ] [ VIRT MEM : 9.548420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.237640 s ] [ CPU TIME: 679.867254 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.665817 GB ] [ VIRT MEM : 9.552330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.240303 s ] [ CPU TIME: 680.206630 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.665817 GB ] [ VIRT MEM : 9.552330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.241109 s ] [ CPU TIME: 680.309279 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.542099 GB ] [ VIRT MEM : 11.676620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.514836 s ] [ CPU TIME: 713.820173 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.542099 GB ] [ VIRT MEM : 11.676620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.515722 s ] [ CPU TIME: 713.912435 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.542099 GB ] [ VIRT MEM : 11.676620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.531557 s ] [ CPU TIME: 715.480937 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.550198 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.654028 s ] [ CPU TIME: 730.891512 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.550335 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.728863 s ] [ CPU TIME: 740.472787 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.550335 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.729646 s ] [ CPU TIME: 740.575018 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.551041 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.807185 s ] [ CPU TIME: 750.498780 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.551041 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.808296 s ] [ CPU TIME: 750.640270 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.551041 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.808548 s ] [ CPU TIME: 750.674848 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900159770432 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.551041 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.809753 s ] [ CPU TIME: 750.826427 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556187 GB ] [ VIRT MEM : 11.739716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.830923 s ] [ CPU TIME: 753.517460 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.739849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.868125 s ] [ CPU TIME: 758.231572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.868959 s ] [ CPU TIME: 758.338132 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.869678 s ] [ CPU TIME: 758.431534 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.870495 s ] [ CPU TIME: 758.534050 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.871352 s ] [ CPU TIME: 758.642962 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.872169 s ] [ CPU TIME: 758.747055 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.872967 s ] [ CPU TIME: 758.848463 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.873806 s ] [ CPU TIME: 758.955528 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.874810 s ] [ CPU TIME: 759.081192 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.875738 s ] [ CPU TIME: 759.202738 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.593845 GB ] [ VIRT MEM : 11.789757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.890908 s ] [ CPU TIME: 761.083147 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.593987 GB ] [ VIRT MEM : 11.789757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.897760 s ] [ CPU TIME: 761.954774 s ] <<<<< .. + +* Energy of state 1 -192.8059952178842 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.594074 GB ] [ VIRT MEM : 11.789951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.140589 s ] [ CPU TIME: 792.801391 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.594074 GB ] [ VIRT MEM : 11.789951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.141401 s ] [ CPU TIME: 792.905548 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.594074 GB ] [ VIRT MEM : 11.789951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.142369 s ] [ CPU TIME: 793.027391 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.594074 GB ] [ VIRT MEM : 11.789951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.143409 s ] [ CPU TIME: 793.159943 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.594318 GB ] [ VIRT MEM : 11.794437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.144063 s ] [ CPU TIME: 793.243668 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.594540 GB ] [ VIRT MEM : 11.801430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.145223 s ] [ CPU TIME: 793.391275 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8059952178842 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 95 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.597874 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.181155 s ] [ CPU TIME: 796.131573 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.598351 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.367653 s ] [ CPU TIME: 818.907519 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.598351 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.368496 s ] [ CPU TIME: 818.907769 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.598351 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.369250 s ] [ CPU TIME: 818.908021 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.598351 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.370008 s ] [ CPU TIME: 818.908240 s ] <<<<< .. + + Overlap of perturbed states: + 0.172305372530856 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4650760940661607E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.80599522 +# PT2 -0.58867289 0.00000000 +# rPT2 -0.50214978 0.00000000 +# +# E+PT2 -193.39466811 0.00000000 +# E+rPT2 -193.30814500 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.805995217884 + Variance = 2.08803178456850 +/- 0.000000000000000E+000 + PT norm = 0.415096823079696 +/- 0.000000000000000E+000 + PT2 = -0.588672889140744 +/- 0.000000000000000E+000 + rPT2 = -0.502149783609603 +/- 0.000000000000000E+000 + E+PT2 = -193.394668107025 +/- 0.000000000000000E+000 + E+rPT2 = -193.308145001494 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.598648 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.704695 s ] [ CPU TIME: 819.247908 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 = 156.890015977043 + Ven = -762.854440377571 + Vee = 220.355171413554 + Vecp = 0.000000000000000E+000 + T = 192.803257769091 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.614002 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.820013 s ] [ CPU TIME: 833.851284 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.614006 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.825037 s ] [ CPU TIME: 834.485671 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.614006 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.829807 s ] [ CPU TIME: 835.085739 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.614006 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.876188 s ] [ CPU TIME: 840.960937 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.614742 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.894312 s ] [ CPU TIME: 843.263781 s ] <<<<< .. + +* Energy of state 1 -192.8381181479775 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.614964 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.983298 s ] [ CPU TIME: 854.577182 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.614964 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.983716 s ] [ CPU TIME: 854.634889 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8381181479775 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.157504605751551 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5923364574000056E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.83811815 +# PT2 -0.54780809 0.00000000 +# rPT2 -0.47326644 0.00000000 +# +# E+PT2 -193.38592624 0.00000000 +# E+rPT2 -193.31138459 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.838118147978 + Variance = 1.98278930429977 +/- 0.000000000000000E+000 + PT norm = 0.396868499318793 +/- 0.000000000000000E+000 + PT2 = -0.547808088071152 +/- 0.000000000000000E+000 + rPT2 = -0.473266443476022 +/- 0.000000000000000E+000 + E+PT2 = -193.385926236049 +/- 0.000000000000000E+000 + E+rPT2 = -193.311384591454 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.901065339303 + Vee = 220.310770559791 + Vecp = 0.000000000000000E+000 + T = 192.862160654492 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5021 -193.36446672 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.623798 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.473863 s ] [ CPU TIME: 893.349335 s ] <<<<< .. + +* Energy of state 1 -192.8693102604416 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.623878 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.567705 s ] [ CPU TIME: 905.279643 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.623878 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.568151 s ] [ CPU TIME: 905.337590 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8693102604416 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.147604981687001 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1192736331604936 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.86931026 +# PT2 -0.51683390 0.00000000 +# rPT2 -0.45035871 0.00000000 +# +# E+PT2 -193.38614416 0.00000000 +# E+rPT2 -193.31966897 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.869310260442 + Variance = 1.88841179412005 +/- 0.000000000000000E+000 + PT norm = 0.384193937597929 +/- 0.000000000000000E+000 + PT2 = -0.516833897806055 +/- 0.000000000000000E+000 + rPT2 = -0.450358708835770 +/- 0.000000000000000E+000 + E+PT2 = -193.386144158248 +/- 0.000000000000000E+000 + E+rPT2 = -193.319668969277 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.944848259317 + Vee = 220.272312608790 + Vecp = 0.000000000000000E+000 + T = 192.913209413042 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4733 -193.48253718 + -0.5021 -193.41657558 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.625748 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.095798 s ] [ CPU TIME: 950.810200 s ] <<<<< .. + +* Energy of state 1 -192.8944146606553 +* S^2 of state 1 0.5832417152437708E-03 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.625820 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.175753 s ] [ CPU TIME: 960.965756 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + +.. >>>>> [ RES MEM : 1.625820 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.176216 s ] [ CPU TIME: 961.026674 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8944146606553 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.139318425325919 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1657957565521463 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.89441466 +# PT2 -0.49353892 0.00000000 +# rPT2 -0.43318787 0.00000000 +# +# E+PT2 -193.38795358 0.00000000 +# E+rPT2 -193.32760253 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 5.832417152437708E-004 + E = -192.894414660655 + Variance = 1.82504732847885 +/- 0.000000000000000E+000 + PT norm = 0.373253834978181 +/- 0.000000000000000E+000 + PT2 = -0.493538919017874 +/- 0.000000000000000E+000 + rPT2 = -0.433187867453903 +/- 0.000000000000000E+000 + E+PT2 = -193.387953579673 +/- 0.000000000000000E+000 + E+rPT2 = -193.327602528109 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.956827016732 + Vee = 220.229530731574 + Vecp = 0.000000000000000E+000 + T = 192.942865647460 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4504 -193.52775122 + -0.4733 -193.50151123 + -0.5021 -193.44738086 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.631451 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.714113 s ] [ CPU TIME: 1005.569991 s ] <<<<< .. + +* Energy of state 1 -192.9219125189627 +* S^2 of state 1 0.3090685478153155E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.631519 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.824801 s ] [ CPU TIME: 1019.617315 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 28 +* Number of unique alpha determinants 28 + +.. >>>>> [ RES MEM : 1.631519 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.825260 s ] [ CPU TIME: 1019.679754 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9219125189627 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.130761069737927 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2147196981313587 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.92191252 +# PT2 -0.46975803 0.00000000 +# rPT2 -0.41543527 0.00000000 +# +# E+PT2 -193.39167055 0.00000000 +# E+rPT2 -193.33734779 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 3.090685478153155E-003 + E = -192.921912518963 + Variance = 1.76395092708762 +/- 0.000000000000000E+000 + PT norm = 0.361609001184881 +/- 0.000000000000000E+000 + PT2 = -0.469758031760315 +/- 0.000000000000000E+000 + rPT2 = -0.415435271280775 +/- 0.000000000000000E+000 + E+PT2 = -193.391670550723 +/- 0.000000000000000E+000 + E+rPT2 = -193.337347790243 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.959256828496 + Vee = 220.178739138055 + Vecp = 0.000000000000000E+000 + T = 192.968589194436 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4332 -193.56540038 + -0.4504 -193.54749956 + -0.4733 -193.52220059 + -0.5021 -193.47508505 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.637180 GB ] [ VIRT MEM : 12.013279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.440387 s ] [ CPU TIME: 1072.879708 s ] <<<<< .. + +* Energy of state 1 -192.9555929593602 +* S^2 of state 1 0.8424561020706061E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.637188 GB ] [ VIRT MEM : 12.013279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.585181 s ] [ CPU TIME: 1091.227889 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 39 +* Number of unique alpha determinants 39 + +.. >>>>> [ RES MEM : 1.637188 GB ] [ VIRT MEM : 12.013279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.585654 s ] [ CPU TIME: 1091.291694 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9555929593602 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.118323350737949 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2744809112824254 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.95559296 +# PT2 -0.43533916 0.00000000 +# rPT2 -0.38927843 0.00000000 +# +# E+PT2 -193.39093212 0.00000000 +# E+rPT2 -193.34487139 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.424561020706061E-003 + E = -192.955592959360 + Variance = 1.68015129327321 +/- 0.000000000000000E+000 + PT norm = 0.343981613953346 +/- 0.000000000000000E+000 + PT2 = -0.435339161059780 +/- 0.000000000000000E+000 + rPT2 = -0.389278432550400 +/- 0.000000000000000E+000 + E+PT2 = -193.390932120420 +/- 0.000000000000000E+000 + E+rPT2 = -193.344871391911 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.993994243598 + Vee = 220.135257795394 + Vecp = 0.000000000000000E+000 + T = 193.013127511801 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4154 -193.45684119 + -0.4332 -193.49561570 + -0.4504 -193.50904864 + -0.4733 -193.50723545 + -0.5021 -193.48069462 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.643116 GB ] [ VIRT MEM : 12.191166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.343561 s ] [ CPU TIME: 1168.908454 s ] <<<<< .. + +* Energy of state 1 -192.9885899532652 +* S^2 of state 1 0.1410671622986610E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.643219 GB ] [ VIRT MEM : 12.191166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.582954 s ] [ CPU TIME: 1199.220648 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 81 +* Number of unique alpha determinants 82 + +.. >>>>> [ RES MEM : 1.643219 GB ] [ VIRT MEM : 12.191166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.583493 s ] [ CPU TIME: 1199.292908 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9885899532652 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.108344828692549 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3305931633948639 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.98858995 +# PT2 -0.40457127 0.00000000 +# rPT2 -0.36502292 0.00000000 +# +# E+PT2 -193.39316122 0.00000000 +# E+rPT2 -193.35361288 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.410671622986610E-002 + E = -192.988589953265 + Variance = 1.58907061201082 +/- 0.000000000000000E+000 + PT norm = 0.329157756543195 +/- 0.000000000000000E+000 + PT2 = -0.404571268819387 +/- 0.000000000000000E+000 + rPT2 = -0.365022922781745 +/- 0.000000000000000E+000 + E+PT2 = -193.393161222085 +/- 0.000000000000000E+000 + E+rPT2 = -193.353612876047 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.990006910099 + Vee = 220.077249276684 + Vecp = 0.000000000000000E+000 + T = 193.034151703107 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3893 -193.48516410 + -0.4154 -193.47090099 + -0.4332 -193.48810811 + -0.4504 -193.49788287 + -0.4733 -193.49957840 + -0.5021 -193.48315579 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.652439 GB ] [ VIRT MEM : 12.404694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.652968 s ] [ CPU TIME: 1324.446249 s ] <<<<< .. + +* Energy of state 1 -193.0324634494706 +* S^2 of state 1 0.1177317073128868E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.652538 GB ] [ VIRT MEM : 12.404694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.980473 s ] [ CPU TIME: 1358.977963 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 133 +* Number of unique alpha determinants 133 + +.. >>>>> [ RES MEM : 1.652538 GB ] [ VIRT MEM : 12.404694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.981094 s ] [ CPU TIME: 1359.059323 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0324634494706 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 9.511476908549660E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4022756326897804 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.03246345 +# PT2 -0.36472316 0.00000000 +# rPT2 -0.33304560 0.00000000 +# +# E+PT2 -193.39718661 0.00000000 +# E+rPT2 -193.36550905 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.177317073128868E-002 + E = -193.032463449471 + Variance = 1.47624020316464 +/- 0.000000000000000E+000 + PT norm = 0.308406823993077 +/- 0.000000000000000E+000 + PT2 = -0.364723156137249 +/- 0.000000000000000E+000 + rPT2 = -0.333045600728972 +/- 0.000000000000000E+000 + E+PT2 = -193.397186605608 +/- 0.000000000000000E+000 + E+rPT2 = -193.365509050200 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.013936854715 + Vee = 220.024014185775 + Vecp = 0.000000000000000E+000 + T = 193.067443242427 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3650 -193.48940837 + -0.3893 -193.48777861 + -0.4154 -193.47965824 + -0.4332 -193.48733396 + -0.4504 -193.49338930 + -0.4733 -193.49537839 + -0.5021 -193.48502422 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.670361 GB ] [ VIRT MEM : 12.947277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.690725 s ] [ CPU TIME: 1569.244386 s ] <<<<< .. + +* Energy of state 1 -193.0760853770303 +* S^2 of state 1 0.1285946003314046E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.670361 GB ] [ VIRT MEM : 12.947277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.947211 s ] [ CPU TIME: 1600.338290 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 193 +* Number of unique alpha determinants 193 + +.. >>>>> [ RES MEM : 1.670361 GB ] [ VIRT MEM : 12.947277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.947992 s ] [ CPU TIME: 1600.440213 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0760853770303 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 8.189872461065900E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4722613543989001 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.07608538 +# PT2 -0.32372621 0.00000000 +# rPT2 -0.29922044 0.00000000 +# +# E+PT2 -193.39981159 0.00000000 +# E+rPT2 -193.37530582 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.285946003314046E-002 + E = -193.076085377030 + Variance = 1.36052013139939 +/- 0.000000000000000E+000 + PT norm = 0.286179532130897 +/- 0.000000000000000E+000 + PT2 = -0.323726213254636 +/- 0.000000000000000E+000 + rPT2 = -0.299220440777518 +/- 0.000000000000000E+000 + E+PT2 = -193.399811590285 +/- 0.000000000000000E+000 + E+rPT2 = -193.375305817808 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.029832453389 + Vee = 219.967236758414 + Vecp = 0.000000000000000E+000 + T = 193.096494340901 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3330 -193.46196891 + -0.3650 -193.47427246 + -0.3893 -193.47789205 + -0.4154 -193.47582305 + -0.4332 -193.48124971 + -0.4504 -193.48607338 + -0.4733 -193.48855968 + =========== =================== + +* Number of unique alpha determinants 335 +* Number of unique beta determinants 335 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.679638 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.244204 s ] [ CPU TIME: 1888.690860 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.245086 s ] [ CPU TIME: 1888.806915 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.245711 s ] [ CPU TIME: 1888.888340 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.246473 s ] [ CPU TIME: 1888.983894 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.247623 s ] [ CPU TIME: 1889.130420 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.247912 s ] [ CPU TIME: 1889.167002 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3694862127304077E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.0760853770 0.012859 0.112E-01 + 1 -193.1179168315 0.016245 0.189E-03 + 2 -193.1185617339 0.016582 0.138E-04 + 3 -193.1186070632 0.016333 0.113E-05 + 4 -193.1186109354 0.016272 0.969E-07 + 5 -193.1186113019 0.016241 0.606E-08 + 6 -193.1186113216 0.016236 0.345E-09 + 7 -193.1186113227 0.016235 0.242E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.680435 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.274649 s ] [ CPU TIME: 1892.575954 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.680435 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.274945 s ] [ CPU TIME: 1892.615286 s ] <<<<< .. + +* Energy of state 1 -193.1186113227419 +* S^2 of state 1 0.1623487809305450E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.680439 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.450277 s ] [ CPU TIME: 1914.422239 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 45 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.680439 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.457710 s ] [ CPU TIME: 1915.370924 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1186113227419 + +.. >>>>> [ RES MEM : 1.680439 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.459433 s ] [ CPU TIME: 1915.592121 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 45 + +.. >>>>> [ RES MEM : 1.680439 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.466209 s ] [ CPU TIME: 1916.456017 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3415806442499161E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.406247 0.514E-04 1.253946 0.796E-03 0.070616 0.177E-04 1.4045 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.062416753021934E-002 + ------- + +.. >>>>> [ RES MEM : 1.699173 GB ] [ VIRT MEM : 12.976547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.382645 s ] [ CPU TIME: 2144.757721 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 45 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.699173 GB ] [ VIRT MEM : 12.976547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.390280 s ] [ CPU TIME: 2145.734566 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5359934873077932 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.11861132 +# PT2 -0.28758851 0.00005538 +# rPT2 -0.26861762 0.00005172 +# +# E+PT2 -193.40619984 0.00005538 +# E+rPT2 -193.38722894 0.00005172 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.623487809305450E-002 + E = -193.118611322742 + Variance = 1.25289009962757 +/- 4.584647647536131E-004 + PT norm = 0.265752079070361 +/- 1.850035948706651E-005 + PT2 = -0.287588514255452 +/- 5.537586303421411E-005 + rPT2 = -0.268617618560656 +/- 5.172297124765874E-005 + E+PT2 = -193.406199836997 +/- 5.537586303421411E-005 + E+rPT2 = -193.387228941303 +/- 5.172297124765874E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.027347716716 + Vee = 219.903413451662 + Vecp = 0.000000000000000E+000 + T = 193.115306965269 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2992 -193.49188468 + -0.3330 -193.47700014 + -0.3650 -193.47870873 + -0.3893 -193.47986836 + -0.4154 -193.47810590 + -0.4332 -193.48142028 + -0.4504 -193.48474345 + =========== =================== + +* Number of unique alpha determinants 594 +* Number of unique beta determinants 594 + +.. >>>>> [ RES MEM : 1.699398 GB ] [ VIRT MEM : 12.976547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.842676 s ] [ CPU TIME: 2188.791603 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6847243756055832E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.1186113227 0.016235 0.118E-01 + 1 -193.1641144516 0.017559 0.224E-03 + 2 -193.1649205566 0.017448 0.213E-04 + 3 -193.1649959306 0.017139 0.321E-05 + 4 -193.1650079521 0.016956 0.529E-06 + 5 -193.1650101949 0.016869 0.497E-07 + 6 -193.1650103945 0.016848 0.405E-08 + 7 -193.1650104095 0.016844 0.254E-09 + 8 -193.1650104104 0.016844 0.166E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.701324 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.879245 s ] [ CPU TIME: 2193.455728 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.701324 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.879514 s ] [ CPU TIME: 2193.495684 s ] <<<<< .. + +* Energy of state 1 -193.1650104103911 +* S^2 of state 1 0.1684352336269477E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.701344 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.225882 s ] [ CPU TIME: 2236.713695 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 59 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.701359 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.232508 s ] [ CPU TIME: 2237.560358 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1650104103911 + +.. >>>>> [ RES MEM : 1.701454 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.236213 s ] [ CPU TIME: 2238.035531 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 59 + +.. >>>>> [ RES MEM : 1.701454 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.241763 s ] [ CPU TIME: 2238.743388 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5871211439371109E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.416028 0.787E-03 1.141143 0.543E-02 0.059644 0.120E-03 2.3413 + 29 -193.415944 0.717E-04 1.140122 0.592E-03 0.059640 0.100E-04 3.3491 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.963438261229401E-002 + ------- + +.. >>>>> [ RES MEM : 1.749542 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.009082 s ] [ CPU TIME: 2711.476471 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 59 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.749542 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.015217 s ] [ CPU TIME: 2712.268680 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6010199465523437 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.16501041 +# PT2 -0.25090542 0.00004961 +# rPT2 -0.23678489 0.00004682 +# +# E+PT2 -193.41591583 0.00004961 +# E+rPT2 -193.40179530 0.00004682 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.684352336269477E-002 + E = -193.165010410391 + Variance = 1.14001507697005 +/- 3.573417047080147E-004 + PT norm = 0.244201520495459 +/- 1.606353900780709E-005 + PT2 = -0.250905415418018 +/- 4.961335718828786E-005 + rPT2 = -0.236784894426950 +/- 4.682120361739972E-005 + E+PT2 = -193.415915825809 +/- 4.961335718828786E-005 + E+rPT2 = -193.401795304818 +/- 4.682120361739972E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.019339656872 + Vee = 219.828822933947 + Vecp = 0.000000000000000E+000 + T = 193.135490335490 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2686 -193.51014591 + -0.2992 -193.50196213 + -0.3330 -193.48985005 + -0.3650 -193.48717936 + -0.3893 -193.48620015 + -0.4154 -193.48386620 + -0.4332 -193.48544208 + =========== =================== + +* Number of unique alpha determinants 1089 +* Number of unique beta determinants 1088 + +.. >>>>> [ RES MEM : 1.754002 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.145547 s ] [ CPU TIME: 2728.861478 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1303128153085709E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.1650104104 0.016844 0.128E-01 + 1 -193.2141497047 0.015393 0.230E-03 + 2 -193.2150363224 0.015474 0.111E-04 + 3 -193.2150816275 0.015400 0.745E-06 + 4 -193.2150844774 0.015388 0.777E-07 + 5 -193.2150847490 0.015382 0.762E-08 + 6 -193.2150847748 0.015377 0.769E-09 + 7 -193.2150847780 0.015374 0.107E-09 + 8 -193.2150847784 0.015374 0.124E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.760338 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.217727 s ] [ CPU TIME: 2738.074822 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.760338 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.218040 s ] [ CPU TIME: 2738.118763 s ] <<<<< .. + +* Energy of state 1 -193.2150847784404 +* S^2 of state 1 0.1537352339187543E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.760433 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.500724 s ] [ CPU TIME: 2772.349098 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.760433 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.506501 s ] [ CPU TIME: 2773.087521 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.2150847784404 + +.. >>>>> [ RES MEM : 1.760693 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.509260 s ] [ CPU TIME: 2773.441334 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 72 + +.. >>>>> [ RES MEM : 1.760693 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.513553 s ] [ CPU TIME: 2773.989001 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1078197672963142 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.428049 0.286E-03 1.028461 0.208E-02 0.048165 0.559E-04 4.4567 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.809957987755571E-002 + ------- + +.. >>>>> [ RES MEM : 1.879299 GB ] [ VIRT MEM : 13.149971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.649558 s ] [ CPU TIME: 3428.462404 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.879299 GB ] [ VIRT MEM : 13.149971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.653901 s ] [ CPU TIME: 3429.019507 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6675419603793873 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.21508478 +# PT2 -0.21232659 0.00007031 +# rPT2 -0.20258246 0.00006708 +# +# E+PT2 -193.42741137 0.00007031 +# E+rPT2 -193.41766724 0.00006708 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.537352339187543E-002 + E = -193.215084778440 + Variance = 1.02247279110442 +/- 5.228143273954678E-004 + PT norm = 0.219316164195792 +/- 2.507802674655875E-005 + PT2 = -0.212326590683276 +/- 7.030528082123215E-005 + rPT2 = -0.202582459491188 +/- 6.707881786332323E-005 + E+PT2 = -193.427411369124 +/- 7.030528082123215E-005 + E+rPT2 = -193.417667237932 +/- 6.707881786332323E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.004884687635 + Vee = 219.747211569384 + Vecp = 0.000000000000000E+000 + T = 193.152572362768 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2368 -193.51167736 + -0.2686 -193.51101932 + -0.2992 -193.50645450 + -0.3330 -193.49793982 + -0.3650 -193.49430214 + -0.3893 -193.49239386 + -0.4154 -193.48982003 + =========== =================== + +* Number of unique alpha determinants 2055 +* Number of unique beta determinants 2056 + +.. >>>>> [ RES MEM : 1.880100 GB ] [ VIRT MEM : 13.149971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.881706 s ] [ CPU TIME: 3457.961755 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2527863159775734E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.2150847784 0.015374 0.123E-01 + 1 -193.2641408305 0.013799 0.268E-03 + 2 -193.2651714868 0.014447 0.151E-04 + 3 -193.2652309736 0.014482 0.125E-05 + 4 -193.2652358142 0.014458 0.184E-06 + 5 -193.2652365547 0.014442 0.303E-07 + 6 -193.2652366722 0.014434 0.457E-08 + 7 -193.2652366905 0.014431 0.598E-09 + 8 -193.2652366929 0.014430 0.673E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.889568 GB ] [ VIRT MEM : 13.159760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.987963 s ] [ CPU TIME: 3471.554726 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.886528 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.988849 s ] [ CPU TIME: 3471.675133 s ] <<<<< .. + +* Energy of state 1 -193.2652366929156 +* S^2 of state 1 0.1442988638250389E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.886620 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.545925 s ] [ CPU TIME: 3539.013265 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.886620 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.552191 s ] [ CPU TIME: 3539.815295 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -193.2652366929156 + +.. >>>>> [ RES MEM : 1.888100 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.556145 s ] [ CPU TIME: 3540.320984 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 85 + +.. >>>>> [ RES MEM : 1.888100 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.559424 s ] [ CPU TIME: 3540.739880 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10514 +* Number of fragmented tasks 274 +* Number of threads for PT2 128 +* Memory (Gb) 0.2061010032892227 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.440151 0.179E-03 0.903727 0.202E-02 0.037333 0.199E-04 4.5462 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.729796852964407E-002 + ------- + +.. >>>>> [ RES MEM : 2.135109 GB ] [ VIRT MEM : 13.392666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.848077 s ] [ CPU TIME: 4214.161906 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.135109 GB ] [ VIRT MEM : 13.392666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.851014 s ] [ CPU TIME: 4214.540349 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7306070045502027 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.26523669 +# PT2 -0.17476048 0.00010984 +# rPT2 -0.16847664 0.00010590 +# +# E+PT2 -193.43999717 0.00010984 +# E+rPT2 -193.43371333 0.00010590 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.442988638250389E-002 + E = -193.265236692916 + Variance = 0.903525170314506 +/- 9.516038154907730E-004 + PT norm = 0.193126819809275 +/- 3.639676544532232E-005 + PT2 = -0.174760477949654 +/- 1.098448460961341E-004 + rPT2 = -0.168476641477834 +/- 1.058951713284831E-004 + E+PT2 = -193.439997170865 +/- 1.098448460961341E-004 + E+rPT2 = -193.433713334393 +/- 1.058951713284831E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.986878047644 + Vee = 219.664067133472 + Vecp = 0.000000000000000E+000 + T = 193.167558244213 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2026 -193.51297818 + -0.2368 -193.51239965 + -0.2686 -193.51181872 + -0.2992 -193.50894047 + -0.3330 -193.50297466 + -0.3650 -193.49955922 + -0.3893 -193.49745089 + =========== =================== + +* Number of unique alpha determinants 3815 +* Number of unique beta determinants 3814 + +.. >>>>> [ RES MEM : 2.137840 GB ] [ VIRT MEM : 13.392666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.998837 s ] [ CPU TIME: 4233.341458 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4885476827621460E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.2652366929 0.014430 0.111E-01 + 1 -193.3100494739 0.010954 0.270E-03 + 2 -193.3110791110 0.011277 0.147E-04 + 3 -193.3111389756 0.011259 0.118E-05 + 4 -193.3111437893 0.011253 0.127E-06 + 5 -193.3111443095 0.011253 0.166E-07 + 6 -193.3111443793 0.011253 0.298E-08 + 7 -193.3111443921 0.011251 0.624E-09 + 8 -193.3111443947 0.011250 0.112E-09 + 9 -193.3111443952 0.011250 0.149E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.154705 GB ] [ VIRT MEM : 13.419052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.255373 s ] [ CPU TIME: 4266.173734 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.144672 GB ] [ VIRT MEM : 13.403412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.257196 s ] [ CPU TIME: 4266.411257 s ] <<<<< .. + +* Energy of state 1 -193.3111443952077 +* S^2 of state 1 0.1124979285403615E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.145077 GB ] [ VIRT MEM : 13.403412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.933946 s ] [ CPU TIME: 4318.695006 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.145077 GB ] [ VIRT MEM : 13.403412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.940222 s ] [ CPU TIME: 4319.500674 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -193.3111443952077 + +.. >>>>> [ RES MEM : 2.136795 GB ] [ VIRT MEM : 13.396286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.946417 s ] [ CPU TIME: 4320.294596 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 97 + +.. >>>>> [ RES MEM : 2.133205 GB ] [ VIRT MEM : 13.392666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.948551 s ] [ CPU TIME: 4320.568634 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21142 +* Number of fragmented tasks 331 +* Number of threads for PT2 128 +* Memory (Gb) 0.4025967404246330 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.451935 0.939E-03 0.788982 0.597E-02 0.027881 0.150E-03 6.9208 + 20 -193.453137 0.169E-03 0.797047 0.134E-02 0.028063 0.274E-04 7.9759 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.806118240382472E-002 + ------- + +.. >>>>> [ RES MEM : 2.487240 GB ] [ VIRT MEM : 13.735336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.949909 s ] [ CPU TIME: 5469.008946 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.487240 GB ] [ VIRT MEM : 13.735336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.952604 s ] [ CPU TIME: 5469.358386 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7845847216356958 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.31114440 +# PT2 -0.14192933 0.00013338 +# rPT2 -0.13805533 0.00012974 +# +# E+PT2 -193.45307372 0.00013338 +# E+rPT2 -193.44919973 0.00012974 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.124979285403615E-002 + E = -193.311144395208 + Variance = 0.796200690016173 +/- 1.080033211583050E-003 + PT norm = 0.167514722946446 +/- 6.469579669144852E-005 + PT2 = -0.141929326603322 +/- 1.333802079150271E-004 + rPT2 = -0.138055330784361 +/- 1.297395623898141E-004 + E+PT2 = -193.453073721811 +/- 1.333802079150271E-004 + E+rPT2 = -193.449199725992 +/- 1.297395623898141E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.994618291986 + Vee = 219.611581061477 + Vecp = 0.000000000000000E+000 + T = 193.181876858257 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1685 -193.51947871 + -0.2026 -193.51639441 + -0.2368 -193.51489052 + -0.2686 -193.51389272 + -0.2992 -193.51160132 + -0.3330 -193.50705818 + -0.3650 -193.50399554 + =========== =================== + +* Number of unique alpha determinants 7401 +* Number of unique beta determinants 7399 + +.. >>>>> [ RES MEM : 2.490116 GB ] [ VIRT MEM : 13.735336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.178002 s ] [ CPU TIME: 5498.071915 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9636396914720535E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3111443952 0.011250 0.882E-02 + 1 -193.3479057075 0.007795 0.280E-03 + 2 -193.3487936195 0.008053 0.467E-04 + 3 -193.3488649017 0.008017 0.502E-05 + 4 -193.3488747715 0.008008 0.254E-06 + 5 -193.3488758032 0.008002 0.316E-07 + 6 -193.3488759296 0.008000 0.401E-08 + 7 -193.3488759465 0.007998 0.564E-09 + 8 -193.3488759490 0.007998 0.111E-09 + 9 -193.3488759494 0.007997 0.253E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.523933 GB ] [ VIRT MEM : 13.789059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.891009 s ] [ CPU TIME: 5589.333700 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.503845 GB ] [ VIRT MEM : 13.756824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.894024 s ] [ CPU TIME: 5589.724093 s ] <<<<< .. + +* Energy of state 1 -193.3488759494471 +* S^2 of state 1 0.7997195097908119E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.483990 GB ] [ VIRT MEM : 13.736217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.400101 s ] [ CPU TIME: 5645.260240 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.483990 GB ] [ VIRT MEM : 13.736217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.409933 s ] [ CPU TIME: 5646.517777 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -193.3488759494471 + +.. >>>>> [ RES MEM : 2.486679 GB ] [ VIRT MEM : 13.739952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.425669 s ] [ CPU TIME: 5648.534325 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.482948 GB ] [ VIRT MEM : 13.736217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.427540 s ] [ CPU TIME: 5648.776122 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 49139 +* Number of fragmented tasks 7030 +* Number of threads for PT2 128 +* Memory (Gb) 0.7955875888466835 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.464914 0.784E-03 0.710887 0.801E-02 0.020886 0.681E-04 8.1027 + 14 -193.465238 0.256E-03 0.711714 0.182E-02 0.020957 0.439E-04 9.2405 + 18 -193.465340 0.200E-03 0.712374 0.150E-02 0.020972 0.314E-04 10.2681 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.096351798752903E-002 + ------- + +.. >>>>> [ RES MEM : 3.243240 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.440734 s ] [ CPU TIME: 7050.804290 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.243240 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.442750 s ] [ CPU TIME: 7051.065725 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8258307571433191 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.34887595 +# PT2 -0.11639423 0.00020160 +# rPT2 -0.11400430 0.00019746 +# +# E+PT2 -193.46527018 0.00020160 +# E+rPT2 -193.46288025 0.00019746 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 7.997195097908119E-003 + E = -193.348875949447 + Variance = 0.711771288327307 +/- 1.543674648831322E-003 + PT norm = 0.144787837843961 +/- 1.070443065526782E-004 + PT2 = -0.116394231705239 +/- 2.016024480811580E-004 + rPT2 = -0.114004300501030 +/- 1.974629303880970E-004 + E+PT2 = -193.465270181152 +/- 2.016024480811580E-004 + E+rPT2 = -193.462880249948 +/- 1.974629303880970E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.041583874328 + Vee = 219.588185197024 + Vecp = 0.000000000000000E+000 + T = 193.214506750814 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1381 -193.52772731 + -0.1685 -193.52349543 + -0.2026 -193.52011193 + -0.2368 -193.51807261 + -0.2686 -193.51670304 + -0.2992 -193.51459483 + -0.3330 -193.51082485 + =========== =================== + +* Number of unique alpha determinants 13824 +* Number of unique beta determinants 13823 + +.. >>>>> [ RES MEM : 3.249237 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.742814 s ] [ CPU TIME: 7089.394839 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1874509193003178 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3488759494 0.007997 0.635E-02 + 1 -193.3769515415 0.005095 0.264E-03 + 2 -193.3777310107 0.005279 0.484E-04 + 3 -193.3778056191 0.005289 0.563E-05 + 4 -193.3778175011 0.005302 0.349E-06 + 5 -193.3778190002 0.005309 0.488E-07 + 6 -193.3778192144 0.005313 0.831E-08 + 7 -193.3778192517 0.005314 0.164E-08 + 8 -193.3778192590 0.005315 0.333E-09 + 9 -193.3778192605 0.005316 0.693E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.344040 GB ] [ VIRT MEM : 14.593567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.802746 s ] [ CPU TIME: 7352.584150 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.303871 GB ] [ VIRT MEM : 14.529106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.808378 s ] [ CPU TIME: 7353.306829 s ] <<<<< .. + +* Energy of state 1 -193.3778192604541 +* S^2 of state 1 0.5315747099364419E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.264080 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.386836 s ] [ CPU TIME: 7407.785443 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.264305 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.402040 s ] [ CPU TIME: 7409.735014 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -193.3778192604541 + +.. >>>>> [ RES MEM : 3.279297 GB ] [ VIRT MEM : 14.499657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.419600 s ] [ CPU TIME: 7411.982359 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.279297 GB ] [ VIRT MEM : 14.499657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.421253 s ] [ CPU TIME: 7412.196538 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 103104 +* Number of fragmented tasks 9365 +* Number of threads for PT2 128 +* Memory (Gb) 1.581569106876850 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.474877 0.795E-03 0.640487 0.613E-02 0.015951 0.121E-03 8.2870 + 5 -193.474770 0.109E-02 0.639522 0.813E-02 0.015935 0.154E-03 10.4964 + 6 -193.474791 0.933E-03 0.639013 0.689E-02 0.015949 0.134E-03 12.2163 + 7 -193.474592 0.728E-03 0.636830 0.563E-02 0.015933 0.103E-03 13.2380 + 8 -193.474604 0.626E-03 0.637580 0.491E-02 0.015923 0.893E-04 14.7440 + 9 -193.474424 0.553E-03 0.636416 0.438E-02 0.015895 0.778E-04 15.9190 + 11 -193.474251 0.447E-03 0.634763 0.360E-02 0.015877 0.626E-04 17.0533 + 12 -193.474586 0.429E-03 0.637263 0.345E-02 0.015923 0.587E-04 18.1434 + 14 -193.475109 0.424E-03 0.641250 0.339E-02 0.015994 0.585E-04 19.5498 + 17 -193.475259 0.366E-03 0.642456 0.294E-02 0.016016 0.513E-04 21.0572 + 19 -193.475253 0.356E-03 0.642800 0.285E-02 0.016008 0.488E-04 22.9865 + 21 -193.475201 0.336E-03 0.642661 0.264E-02 0.015997 0.469E-04 24.1398 + 23 -193.475184 0.312E-03 0.642467 0.245E-02 0.015997 0.435E-04 25.3455 + 25 -193.475224 0.283E-03 0.642765 0.226E-02 0.016002 0.385E-04 27.2059 + 28 -193.475368 0.286E-03 0.643814 0.227E-02 0.016023 0.396E-04 28.9235 + 30 -193.475303 0.273E-03 0.643051 0.222E-02 0.016019 0.365E-04 31.2422 + 33 -193.475214 0.237E-03 0.642233 0.189E-02 0.016010 0.330E-04 32.6714 + 34 -193.475139 0.246E-03 0.641739 0.198E-02 0.015999 0.329E-04 33.7357 + 36 -193.475190 0.243E-03 0.642186 0.195E-02 0.016005 0.325E-04 35.2007 + 39 -193.475164 0.211E-03 0.641883 0.176E-02 0.016003 0.275E-04 36.4420 + 42 -193.475269 0.191E-03 0.642760 0.156E-02 0.016015 0.251E-04 38.3699 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.601544996694510E-002 + ------- + +.. >>>>> [ RES MEM : 4.626553 GB ] [ VIRT MEM : 15.846531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.818873 s ] [ CPU TIME: 12437.706102 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.626553 GB ] [ VIRT MEM : 15.846531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.821094 s ] [ CPU TIME: 12437.993737 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8558552132674668 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.37781926 +# PT2 -0.09745234 0.00018630 +# rPT2 -0.09591620 0.00018336 +# +# E+PT2 -193.47527160 0.00018630 +# E+rPT2 -193.47373546 0.00018336 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.315747099364419E-003 + E = -193.377819260454 + Variance = 0.642791383307501 +/- 1.525502254529561E-003 + PT norm = 0.126552163027524 +/- 9.674446761386668E-005 + PT2 = -9.745234176478497E-002 +/- 1.862954917492483E-004 + rPT2 = -9.591620065221987E-002 +/- 1.833589162008405E-004 + E+PT2 = -193.475271602219 +/- 1.862954917492483E-004 + E+rPT2 = -193.473735461106 +/- 1.833589162008405E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.054637757324 + Vee = 219.551232862338 + Vecp = 0.000000000000000E+000 + T = 193.235569657489 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1140 -193.53129765 + -0.1381 -193.52939201 + -0.1685 -193.52602254 + -0.2026 -193.52288265 + -0.2368 -193.52073400 + -0.2686 -193.51921952 + -0.2992 -193.51724341 + =========== =================== + +* Number of unique alpha determinants 25625 +* Number of unique beta determinants 25628 + +.. >>>>> [ RES MEM : 4.590641 GB ] [ VIRT MEM : 15.808346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.056673 s ] [ CPU TIME: 12595.758362 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3641554303467274 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3778192605 0.005316 0.423E-02 + 1 -193.3983677715 0.003579 0.257E-03 + 2 -193.3989733238 0.003663 0.490E-04 + 3 -193.3990487552 0.003657 0.466E-05 + 4 -193.3990618666 0.003651 0.448E-06 + 5 -193.3990639398 0.003652 0.748E-07 + 6 -193.3990642743 0.003654 0.130E-07 + 7 -193.3990643338 0.003655 0.221E-08 + 8 -193.3990643435 0.003655 0.363E-09 + 9 -193.3990643451 0.003655 0.644E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.692547 GB ] [ VIRT MEM : 15.973194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.448762 s ] [ CPU TIME: 13798.568712 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.533852 GB ] [ VIRT MEM : 15.758339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.466134 s ] [ CPU TIME: 13800.807098 s ] <<<<< .. + +* Energy of state 1 -193.3990643451423 +* S^2 of state 1 0.3655109891970639E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.531143 GB ] [ VIRT MEM : 15.758339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.623724 s ] [ CPU TIME: 13880.091132 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.532265 GB ] [ VIRT MEM : 15.758339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.665116 s ] [ CPU TIME: 13885.389982 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -193.3990643451423 + +.. >>>>> [ RES MEM : 4.549221 GB ] [ VIRT MEM : 15.776844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.700600 s ] [ CPU TIME: 13889.932546 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.549370 GB ] [ VIRT MEM : 15.776844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.703400 s ] [ CPU TIME: 13890.290777 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 204060 +* Number of fragmented tasks 11526 +* Number of threads for PT2 128 +* Memory (Gb) 3.153532142937183 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.485488 0.295E-03 0.605361 0.173E-02 0.013143 0.110E-03 18.2989 + 4 -193.484978 0.592E-03 0.601642 0.453E-02 0.013064 0.110E-03 21.9494 + 5 -193.484445 0.714E-03 0.597729 0.537E-02 0.012988 0.116E-03 25.4914 + 6 -193.484120 0.677E-03 0.595390 0.499E-02 0.012942 0.105E-03 29.4290 + 7 -193.484159 0.592E-03 0.595682 0.445E-02 0.012944 0.882E-04 31.9933 + 8 -193.484143 0.516E-03 0.595563 0.398E-02 0.012943 0.734E-04 35.5561 + 9 -193.484296 0.438E-03 0.596897 0.346E-02 0.012960 0.617E-04 38.6718 + 11 -193.483979 0.427E-03 0.594438 0.337E-02 0.012915 0.584E-04 41.4970 + 12 -193.484313 0.419E-03 0.596990 0.332E-02 0.012962 0.571E-04 43.2137 + 13 -193.484311 0.385E-03 0.596928 0.305E-02 0.012963 0.525E-04 44.8891 + 14 -193.484490 0.391E-03 0.598166 0.312E-02 0.012992 0.539E-04 47.1949 + 15 -193.484494 0.363E-03 0.598479 0.292E-02 0.012988 0.502E-04 48.6827 + 17 -193.484634 0.331E-03 0.599623 0.266E-02 0.013005 0.460E-04 50.3229 + 18 -193.484450 0.363E-03 0.598274 0.285E-02 0.012981 0.500E-04 52.2145 + 19 -193.484327 0.365E-03 0.597031 0.298E-02 0.012969 0.487E-04 54.6922 + 20 -193.484252 0.373E-03 0.596198 0.312E-02 0.012963 0.480E-04 57.2441 + 22 -193.484058 0.374E-03 0.594672 0.307E-02 0.012938 0.485E-04 59.0633 + 24 -193.483981 0.331E-03 0.594074 0.277E-02 0.012928 0.419E-04 61.2110 + 25 -193.483879 0.333E-03 0.593255 0.278E-02 0.012915 0.423E-04 62.5273 + 27 -193.483856 0.327E-03 0.593020 0.274E-02 0.012913 0.413E-04 65.8677 + 28 -193.483930 0.324E-03 0.593292 0.265E-02 0.012928 0.425E-04 67.7410 + 29 -193.483913 0.267E-03 0.593062 0.221E-02 0.012928 0.352E-04 69.5341 + 30 -193.483963 0.262E-03 0.593276 0.215E-02 0.012937 0.353E-04 71.0465 + 31 -193.483878 0.283E-03 0.592264 0.242E-02 0.012933 0.359E-04 72.3913 + 32 -193.483938 0.280E-03 0.592824 0.241E-02 0.012939 0.353E-04 73.8742 + 33 -193.484060 0.298E-03 0.593612 0.247E-02 0.012958 0.392E-04 75.4924 + 34 -193.483890 0.343E-03 0.592420 0.279E-02 0.012933 0.454E-04 77.2571 + 36 -193.483988 0.292E-03 0.593178 0.237E-02 0.012946 0.389E-04 79.2254 + 38 -193.483968 0.272E-03 0.593321 0.229E-02 0.012938 0.356E-04 80.8828 + 40 -193.483877 0.271E-03 0.592593 0.227E-02 0.012926 0.355E-04 82.4994 + 41 -193.483868 0.263E-03 0.592487 0.222E-02 0.012925 0.342E-04 83.9635 + 42 -193.483859 0.256E-03 0.592357 0.217E-02 0.012925 0.334E-04 85.6280 + 43 -193.483824 0.253E-03 0.591966 0.215E-02 0.012922 0.327E-04 87.3799 + 45 -193.483802 0.234E-03 0.591821 0.202E-02 0.012919 0.302E-04 89.1557 + 46 -193.483784 0.229E-03 0.591510 0.200E-02 0.012919 0.296E-04 90.6299 + 49 -193.483697 0.226E-03 0.590762 0.195E-02 0.012909 0.295E-04 92.5346 + 50 -193.483748 0.219E-03 0.591029 0.192E-02 0.012918 0.278E-04 93.7675 + 51 -193.483803 0.221E-03 0.591473 0.194E-02 0.012925 0.282E-04 94.8139 + 53 -193.483836 0.216E-03 0.591879 0.189E-02 0.012926 0.271E-04 96.2255 + 54 -193.483838 0.212E-03 0.591849 0.185E-02 0.012927 0.266E-04 97.5345 + 56 -193.483870 0.206E-03 0.592173 0.180E-02 0.012930 0.259E-04 98.6523 + 58 -193.483879 0.198E-03 0.592318 0.174E-02 0.012929 0.245E-04 99.8587 + 60 -193.483885 0.191E-03 0.592364 0.168E-02 0.012930 0.238E-04 101.1832 + 62 -193.483908 0.191E-03 0.592557 0.166E-02 0.012933 0.242E-04 102.2341 + 63 -193.483908 0.188E-03 0.592523 0.163E-02 0.012933 0.238E-04 103.6758 + 67 -193.483870 0.187E-03 0.592075 0.163E-02 0.012931 0.235E-04 105.1244 + 69 -193.483877 0.185E-03 0.592110 0.160E-02 0.012932 0.232E-04 106.5338 + 71 -193.483857 0.187E-03 0.591999 0.161E-02 0.012929 0.236E-04 108.0284 + 74 -193.483823 0.181E-03 0.591733 0.156E-02 0.012924 0.228E-04 109.8814 + 76 -193.483835 0.177E-03 0.591816 0.153E-02 0.012926 0.223E-04 111.1837 + 78 -193.483810 0.174E-03 0.591571 0.150E-02 0.012923 0.218E-04 112.8959 + 80 -193.483808 0.169E-03 0.591677 0.145E-02 0.012921 0.217E-04 114.2602 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.292058517781450E-002 + ------- + +.. >>>>> [ RES MEM : 6.261604 GB ] [ VIRT MEM : 17.516029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.870810 s ] [ CPU TIME: 28707.195764 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.261604 GB ] [ VIRT MEM : 17.516029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.908343 s ] [ CPU TIME: 28712.003439 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8759485264293240 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.39906435 +# PT2 -0.08474195 0.00016683 +# rPT2 -0.08366100 0.00016470 +# +# E+PT2 -193.48380630 0.00016683 +# E+rPT2 -193.48272535 0.00016470 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.655109891970639E-003 + E = -193.399064345142 + Variance = 0.591663988363106 +/- 1.433868695235922E-003 + PT norm = 0.113668751984943 +/- 9.436871315984761E-005 + PT2 = -8.474195307859241E-002 +/- 1.668273732383504E-004 + rPT2 = -8.366100395098226E-002 +/- 1.646993611143409E-004 + E+PT2 = -193.483806298221 +/- 1.668273732383504E-004 + E+rPT2 = -193.482725349093 +/- 1.646993611143409E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.034754992102 + Vee = 219.501269801854 + Vecp = 0.000000000000000E+000 + T = 193.244404868063 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0959 -193.54409548 + -0.1140 -193.53671836 + -0.1381 -193.53298452 + -0.1685 -193.52923114 + -0.2026 -193.52593647 + -0.2368 -193.52359801 + -0.2686 -193.52192102 + =========== =================== + +* Number of unique alpha determinants 46345 +* Number of unique beta determinants 46350 + +.. >>>>> [ RES MEM : 4.723839 GB ] [ VIRT MEM : 15.968620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.309103 s ] [ CPU TIME: 29108.156527 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7024160288274288 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3990643451 0.003655 0.287E-02 + 1 -193.4146497429 0.002715 0.234E-03 + 2 -193.4151009963 0.002800 0.389E-04 + 3 -193.4151700491 0.002818 0.390E-05 + 4 -193.4151838358 0.002816 0.563E-06 + 5 -193.4151867197 0.002820 0.119E-06 + 6 -193.4151872955 0.002823 0.238E-07 + 7 -193.4151874122 0.002825 0.436E-08 + 8 -193.4151874322 0.002826 0.758E-09 + 9 -193.4151874358 0.002826 0.147E-09 + 10 -193.4151874364 0.002827 0.327E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.560337 GB ] [ VIRT MEM : 15.907085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.727984 s ] [ CPU TIME: 32362.533945 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.228363 GB ] [ VIRT MEM : 15.477386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.759250 s ] [ CPU TIME: 32366.535633 s ] <<<<< .. + +* Energy of state 1 -193.4151874364339 +* S^2 of state 1 0.2826928651004897E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.177685 GB ] [ VIRT MEM : 15.434673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.566426 s ] [ CPU TIME: 32446.918160 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.164776 GB ] [ VIRT MEM : 15.417770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.696460 s ] [ CPU TIME: 32463.566222 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -193.4151874364339 + +.. >>>>> [ RES MEM : 4.153008 GB ] [ VIRT MEM : 15.406006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.777850 s ] [ CPU TIME: 32473.983788 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.153015 GB ] [ VIRT MEM : 15.406006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.782875 s ] [ CPU TIME: 32474.625394 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* Number of tasks 393051 +* Number of fragmented tasks 13214 +* Number of threads for PT2 128 +* Memory (Gb) 6.297458180524409 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.490081 0.946E-03 0.548120 0.677E-02 0.010749 0.134E-03 44.0157 + 4 -193.490254 0.685E-03 0.547931 0.467E-02 0.010801 0.109E-03 52.8737 + 5 -193.490048 0.587E-03 0.544989 0.475E-02 0.010795 0.898E-04 60.1769 + 6 -193.490149 0.483E-03 0.545787 0.392E-02 0.010810 0.736E-04 69.1781 + 7 -193.490273 0.425E-03 0.544908 0.341E-02 0.010860 0.807E-04 75.5261 + 8 -193.489901 0.541E-03 0.541905 0.416E-02 0.010812 0.912E-04 83.1163 + 9 -193.489997 0.485E-03 0.542144 0.369E-02 0.010837 0.828E-04 90.2937 + 10 -193.489999 0.400E-03 0.542041 0.319E-02 0.010842 0.680E-04 91.4447 + 11 -193.489848 0.349E-03 0.540029 0.332E-02 0.010835 0.553E-04 94.0967 + 12 -193.489831 0.332E-03 0.539503 0.317E-02 0.010839 0.503E-04 98.6880 + 13 -193.489805 0.306E-03 0.539341 0.292E-02 0.010834 0.465E-04 100.9840 + 14 -193.489609 0.350E-03 0.537855 0.304E-02 0.010807 0.529E-04 105.8958 + 15 -193.489769 0.364E-03 0.539558 0.331E-02 0.010821 0.512E-04 110.5251 + 17 -193.489560 0.333E-03 0.537714 0.312E-02 0.010796 0.446E-04 112.9216 + 18 -193.489716 0.352E-03 0.539184 0.330E-02 0.010813 0.452E-04 118.0390 + 19 -193.489672 0.335E-03 0.538977 0.312E-02 0.010805 0.434E-04 122.3313 + 20 -193.489709 0.325E-03 0.539145 0.294E-02 0.010812 0.443E-04 127.3079 + 21 -193.489823 0.330E-03 0.540198 0.300E-02 0.010824 0.439E-04 129.4926 + 23 -193.490012 0.358E-03 0.542118 0.330E-02 0.010843 0.456E-04 131.8290 + 24 -193.490113 0.358E-03 0.542662 0.321E-02 0.010862 0.476E-04 134.3463 + 25 -193.490192 0.352E-03 0.543313 0.315E-02 0.010872 0.466E-04 136.9147 + 26 -193.490134 0.323E-03 0.542787 0.290E-02 0.010865 0.434E-04 139.0871 + 27 -193.490183 0.315E-03 0.543408 0.286E-02 0.010867 0.418E-04 143.2967 + 28 -193.490169 0.308E-03 0.543275 0.275E-02 0.010866 0.409E-04 147.5978 + 29 -193.490158 0.297E-03 0.543249 0.265E-02 0.010864 0.395E-04 151.7394 + 30 -193.490164 0.274E-03 0.543142 0.244E-02 0.010866 0.370E-04 155.8516 + 31 -193.490122 0.259E-03 0.542724 0.234E-02 0.010862 0.339E-04 158.0062 + 32 -193.490136 0.251E-03 0.542605 0.227E-02 0.010868 0.333E-04 161.0585 + 33 -193.490166 0.245E-03 0.543119 0.226E-02 0.010868 0.322E-04 163.6645 + 34 -193.490112 0.238E-03 0.542837 0.224E-02 0.010858 0.310E-04 167.6556 + 35 -193.490074 0.235E-03 0.542727 0.218E-02 0.010850 0.312E-04 169.3505 + 36 -193.490156 0.243E-03 0.543446 0.225E-02 0.010860 0.318E-04 171.5195 + 37 -193.490237 0.247E-03 0.544253 0.223E-02 0.010868 0.326E-04 173.8078 + 39 -193.490131 0.248E-03 0.543540 0.219E-02 0.010851 0.334E-04 176.6322 + 40 -193.490103 0.243E-03 0.543115 0.218E-02 0.010850 0.326E-04 178.6459 + 41 -193.490092 0.237E-03 0.542981 0.213E-02 0.010850 0.318E-04 182.0903 + 42 -193.490043 0.213E-03 0.542464 0.203E-02 0.010845 0.271E-04 185.2821 + 43 -193.490070 0.209E-03 0.542775 0.200E-02 0.010848 0.265E-04 188.3794 + 44 -193.490058 0.205E-03 0.542638 0.196E-02 0.010847 0.260E-04 190.2004 + 45 -193.490051 0.210E-03 0.542559 0.200E-02 0.010846 0.256E-04 191.6609 + 47 -193.490043 0.202E-03 0.542403 0.193E-02 0.010846 0.246E-04 195.4286 + 48 -193.490075 0.198E-03 0.542648 0.188E-02 0.010850 0.242E-04 196.8831 + 49 -193.490079 0.194E-03 0.542706 0.184E-02 0.010851 0.237E-04 198.8630 + 50 -193.490066 0.191E-03 0.542614 0.180E-02 0.010849 0.233E-04 200.4422 + 51 -193.490118 0.178E-03 0.542943 0.172E-02 0.010857 0.211E-04 202.1719 + 52 -193.490082 0.178E-03 0.542653 0.171E-02 0.010852 0.213E-04 204.3217 + 54 -193.490094 0.180E-03 0.542766 0.168E-02 0.010853 0.221E-04 207.5598 + 55 -193.490126 0.179E-03 0.543055 0.168E-02 0.010856 0.220E-04 209.2381 + 58 -193.490160 0.177E-03 0.543494 0.164E-02 0.010858 0.218E-04 212.7330 + 60 -193.490133 0.172E-03 0.543230 0.160E-02 0.010855 0.212E-04 214.4562 + 61 -193.490118 0.170E-03 0.543181 0.157E-02 0.010853 0.210E-04 215.8714 + 62 -193.490102 0.162E-03 0.543112 0.153E-02 0.010850 0.195E-04 217.0697 + 63 -193.490111 0.160E-03 0.543197 0.151E-02 0.010850 0.192E-04 218.7942 + 65 -193.490136 0.158E-03 0.543589 0.151E-02 0.010851 0.188E-04 220.0590 + 67 -193.490137 0.154E-03 0.543422 0.148E-02 0.010854 0.184E-04 221.3188 + 68 -193.490108 0.154E-03 0.543221 0.147E-02 0.010851 0.185E-04 222.3946 + 69 -193.490132 0.154E-03 0.543437 0.146E-02 0.010854 0.185E-04 223.6350 + 70 -193.490106 0.154E-03 0.543151 0.147E-02 0.010851 0.184E-04 224.7013 + 71 -193.490123 0.152E-03 0.543310 0.146E-02 0.010853 0.182E-04 226.2687 + 73 -193.490123 0.154E-03 0.543406 0.146E-02 0.010852 0.188E-04 229.0272 + 74 -193.490120 0.152E-03 0.543330 0.144E-02 0.010852 0.186E-04 230.3293 + 77 -193.490149 0.150E-03 0.543617 0.142E-02 0.010855 0.182E-04 233.2784 + 78 -193.490141 0.148E-03 0.543503 0.140E-02 0.010854 0.179E-04 234.8025 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.085449246784642E-002 + ------- + +.. >>>>> [ RES MEM : 6.650478 GB ] [ VIRT MEM : 17.873768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.125967 s ] [ CPU TIME: 62532.659795 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.650478 GB ] [ VIRT MEM : 17.873768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 497.132744 s ] [ CPU TIME: 62533.526946 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8911200137915624 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41518744 +# PT2 -0.07495394 0.00014795 +# rPT2 -0.07414909 0.00014636 +# +# E+PT2 -193.49014138 0.00014795 +# E+rPT2 -193.48933653 0.00014636 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.826928651004897E-003 + E = -193.415187436434 + Variance = 0.543502789515354 +/- 1.402088451403062E-003 + PT norm = 0.104184895583988 +/- 8.601606159239228E-005 + PT2 = -7.495394455402045E-002 +/- 1.479479224389265E-004 + rPT2 = -7.414909377415128E-002 +/- 1.463592668789890E-004 + E+PT2 = -193.490141380988 +/- 1.479479224389265E-004 + E+rPT2 = -193.489336530208 +/- 1.463592668789890E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.010144063796 + Vee = 219.450740768350 + Vecp = 0.000000000000000E+000 + T = 193.254199881969 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0837 -193.54087330 + -0.0959 -193.54261691 + -0.1140 -193.53841590 + -0.1381 -193.53499249 + -0.1685 -193.53141675 + -0.2026 -193.52820822 + -0.2368 -193.52584570 + =========== =================== + +* Number of unique alpha determinants 79729 +* Number of unique beta determinants 79738 + +.. >>>>> [ RES MEM : 3.868366 GB ] [ VIRT MEM : 15.066860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 503.504617 s ] [ CPU TIME: 63340.299132 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.336651813238859 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4151874364 0.002827 0.211E-02 + 1 -193.4278506479 0.002383 0.199E-03 + 2 -193.4282053826 0.002492 0.280E-04 + 3 -193.4282632246 0.002534 0.329E-05 + 4 -193.4282767522 0.002548 0.630E-06 + 5 -193.4282803444 0.002561 0.151E-06 + 6 -193.4282811423 0.002570 0.325E-07 + 7 -193.4282813118 0.002574 0.640E-08 + 8 -193.4282813431 0.002576 0.121E-08 + 9 -193.4282813489 0.002577 0.272E-09 + 10 -193.4282813503 0.002578 0.766E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.589977 GB ] [ VIRT MEM : 15.992046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.288466 s ] [ CPU TIME: 70866.795354 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.925880 GB ] [ VIRT MEM : 15.132660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.367142 s ] [ CPU TIME: 70876.859001 s ] <<<<< .. + +* Energy of state 1 -193.4282813502723 +* S^2 of state 1 0.2578130037955911E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.898636 GB ] [ VIRT MEM : 15.117764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 566.957731 s ] [ CPU TIME: 71000.501373 s ] <<<<< .. + +* Number of generators 655352 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.789349 GB ] [ VIRT MEM : 14.988258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.227069 s ] [ CPU TIME: 71034.965181 s ] <<<<< .. + +* Number of selectors 655352 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -193.4282813502723 + +.. >>>>> [ RES MEM : 3.848141 GB ] [ VIRT MEM : 15.052532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.378673 s ] [ CPU TIME: 71054.371300 s ] <<<<< .. + +* Number of generators 655352 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.848141 GB ] [ VIRT MEM : 15.052532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.387966 s ] [ CPU TIME: 71055.559953 s ] <<<<< .. + +* Number of selectors 655352 +* pt2_n_tasks_max 66 +* Number of tasks 782269 +* Number of fragmented tasks 14419 +* Number of threads for PT2 128 +* Memory (Gb) 12.58537640064955 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.495093 0.416E-03 0.495900 0.949E-03 0.009359 0.114E-03 110.1849 + 4 -193.494526 0.674E-03 0.491446 0.492E-02 0.009282 0.112E-03 133.1739 + 5 -193.495050 0.739E-03 0.496356 0.645E-02 0.009345 0.102E-03 151.9996 + 6 -193.495159 0.603E-03 0.497469 0.527E-02 0.009356 0.835E-04 172.7086 + 7 -193.495519 0.630E-03 0.500357 0.543E-02 0.009404 0.840E-04 188.4066 + 8 -193.495750 0.593E-03 0.502380 0.512E-02 0.009430 0.773E-04 208.7684 + 9 -193.495833 0.516E-03 0.502053 0.448E-02 0.009456 0.702E-04 227.4989 + 10 -193.496085 0.561E-03 0.504151 0.473E-02 0.009489 0.768E-04 230.6184 + 11 -193.495962 0.519E-03 0.502674 0.452E-02 0.009483 0.691E-04 236.8421 + 12 -193.495893 0.493E-03 0.502575 0.431E-02 0.009465 0.650E-04 248.1211 + 13 -193.496037 0.476E-03 0.504147 0.427E-02 0.009475 0.606E-04 254.9300 + 14 -193.495986 0.443E-03 0.504229 0.394E-02 0.009461 0.580E-04 268.0592 + 15 -193.495941 0.415E-03 0.503994 0.367E-02 0.009454 0.544E-04 279.1205 + 16 -193.496005 0.394E-03 0.504094 0.345E-02 0.009469 0.530E-04 280.7220 + 17 -193.495725 0.467E-03 0.501578 0.412E-02 0.009437 0.595E-04 286.6723 + 18 -193.495677 0.443E-03 0.501354 0.389E-02 0.009428 0.568E-04 295.8917 + 19 -193.495761 0.419E-03 0.502249 0.371E-02 0.009435 0.533E-04 311.2329 + 20 -193.495920 0.429E-03 0.503402 0.371E-02 0.009457 0.552E-04 326.8016 + 21 -193.495925 0.408E-03 0.503698 0.354E-02 0.009454 0.526E-04 330.3555 + 22 -193.495766 0.434E-03 0.502415 0.365E-02 0.009432 0.576E-04 336.0824 + 23 -193.495837 0.421E-03 0.503440 0.363E-02 0.009434 0.551E-04 341.8308 + 24 -193.495848 0.403E-03 0.503360 0.348E-02 0.009437 0.528E-04 351.4819 + 25 -193.495787 0.412E-03 0.502856 0.351E-02 0.009431 0.544E-04 358.1255 + 26 -193.495803 0.396E-03 0.503161 0.338E-02 0.009431 0.522E-04 361.1954 + 27 -193.495778 0.382E-03 0.502767 0.328E-02 0.009431 0.502E-04 375.6053 + 28 -193.495752 0.358E-03 0.502698 0.312E-02 0.009424 0.470E-04 389.1743 + 29 -193.495621 0.375E-03 0.501504 0.326E-02 0.009409 0.483E-04 400.5378 + 30 -193.495744 0.362E-03 0.502771 0.323E-02 0.009420 0.456E-04 412.5715 + 31 -193.495724 0.351E-03 0.502402 0.314E-02 0.009421 0.441E-04 417.1995 + 32 -193.495717 0.340E-03 0.502230 0.305E-02 0.009421 0.427E-04 428.3223 + 33 -193.495813 0.314E-03 0.502886 0.287E-02 0.009435 0.389E-04 433.4056 + 34 -193.495757 0.310E-03 0.502295 0.284E-02 0.009430 0.382E-04 445.4446 + 35 -193.495777 0.302E-03 0.502536 0.277E-02 0.009431 0.371E-04 451.4037 + 36 -193.495738 0.307E-03 0.502343 0.285E-02 0.009424 0.370E-04 457.3934 + 37 -193.495722 0.299E-03 0.502237 0.277E-02 0.009421 0.361E-04 463.0684 + 38 -193.495718 0.294E-03 0.501965 0.274E-02 0.009425 0.348E-04 467.1238 + 39 -193.495681 0.289E-03 0.501699 0.268E-02 0.009420 0.343E-04 471.6930 + 40 -193.495635 0.285E-03 0.501208 0.266E-02 0.009415 0.337E-04 477.9831 + 41 -193.495723 0.283E-03 0.501925 0.260E-02 0.009427 0.343E-04 486.7458 + 42 -193.495658 0.284E-03 0.501235 0.263E-02 0.009422 0.339E-04 496.6265 + 43 -193.495604 0.282E-03 0.500641 0.264E-02 0.009417 0.335E-04 506.9198 + 44 -193.495498 0.288E-03 0.499775 0.267E-02 0.009403 0.342E-04 509.8913 + 45 -193.495519 0.283E-03 0.500023 0.262E-02 0.009405 0.336E-04 514.5053 + 46 -193.495518 0.276E-03 0.499966 0.256E-02 0.009407 0.328E-04 516.9519 + 47 -193.495537 0.260E-03 0.500158 0.245E-02 0.009409 0.306E-04 526.7701 + 48 -193.495567 0.257E-03 0.500402 0.241E-02 0.009412 0.302E-04 531.0560 + 49 -193.495520 0.252E-03 0.499927 0.237E-02 0.009408 0.295E-04 536.5004 + 50 -193.495560 0.250E-03 0.500319 0.236E-02 0.009412 0.291E-04 543.2662 + 51 -193.495635 0.256E-03 0.501087 0.243E-02 0.009419 0.295E-04 548.2739 + 52 -193.495655 0.255E-03 0.501227 0.241E-02 0.009422 0.298E-04 555.0995 + 53 -193.495676 0.251E-03 0.501532 0.238E-02 0.009422 0.293E-04 559.4640 + 54 -193.495617 0.254E-03 0.501000 0.240E-02 0.009415 0.296E-04 563.4063 + 55 -193.495630 0.249E-03 0.501195 0.236E-02 0.009415 0.290E-04 568.9492 + 56 -193.495605 0.246E-03 0.501100 0.232E-02 0.009410 0.289E-04 571.2420 + 58 -193.495635 0.233E-03 0.501583 0.222E-02 0.009411 0.271E-04 578.0780 + 60 -193.495692 0.228E-03 0.502133 0.218E-02 0.009417 0.265E-04 583.5895 + 61 -193.495756 0.234E-03 0.502831 0.225E-02 0.009423 0.269E-04 589.3424 + 62 -193.495776 0.231E-03 0.502964 0.222E-02 0.009426 0.266E-04 590.4233 + 63 -193.495748 0.222E-03 0.502754 0.215E-02 0.009422 0.254E-04 597.5884 + 65 -193.495753 0.220E-03 0.502782 0.215E-02 0.009423 0.250E-04 600.1093 + 67 -193.495766 0.220E-03 0.502846 0.215E-02 0.009425 0.249E-04 604.9650 + 68 -193.495773 0.217E-03 0.502927 0.212E-02 0.009426 0.246E-04 609.3049 + 69 -193.495745 0.216E-03 0.502580 0.212E-02 0.009424 0.243E-04 613.5711 + 70 -193.495745 0.213E-03 0.502639 0.209E-02 0.009423 0.239E-04 616.2011 + 71 -193.495730 0.210E-03 0.502501 0.207E-02 0.009421 0.237E-04 620.6470 + 72 -193.495712 0.208E-03 0.502424 0.204E-02 0.009418 0.236E-04 622.6705 + 73 -193.495679 0.197E-03 0.502162 0.197E-02 0.009414 0.220E-04 624.2097 + 74 -193.495692 0.195E-03 0.502326 0.195E-02 0.009414 0.217E-04 631.4364 + 75 -193.495717 0.194E-03 0.502579 0.194E-02 0.009417 0.216E-04 634.8829 + 76 -193.495701 0.192E-03 0.502449 0.192E-02 0.009414 0.214E-04 638.2536 + 77 -193.495711 0.190E-03 0.502528 0.189E-02 0.009416 0.212E-04 643.8344 + 78 -193.495721 0.188E-03 0.502655 0.187E-02 0.009416 0.209E-04 648.7723 + 80 -193.495731 0.190E-03 0.502732 0.189E-02 0.009417 0.210E-04 655.1115 + 81 -193.495774 0.193E-03 0.503084 0.190E-02 0.009423 0.215E-04 656.2853 + 82 -193.495781 0.190E-03 0.503116 0.188E-02 0.009424 0.213E-04 661.7805 + 84 -193.495770 0.186E-03 0.502942 0.183E-02 0.009423 0.208E-04 666.4996 + 85 -193.495771 0.184E-03 0.503003 0.181E-02 0.009423 0.206E-04 670.1835 + 86 -193.495765 0.182E-03 0.502935 0.179E-02 0.009423 0.204E-04 674.6614 + 87 -193.495825 0.189E-03 0.503478 0.186E-02 0.009430 0.213E-04 680.0988 + 89 -193.495869 0.188E-03 0.503860 0.183E-02 0.009435 0.212E-04 683.4854 + 90 -193.495895 0.182E-03 0.503994 0.179E-02 0.009440 0.205E-04 686.5109 + 91 -193.495874 0.181E-03 0.503751 0.179E-02 0.009438 0.203E-04 690.9817 + 92 -193.495893 0.180E-03 0.503989 0.179E-02 0.009439 0.201E-04 695.1057 + 93 -193.495876 0.179E-03 0.503890 0.177E-02 0.009437 0.201E-04 697.0135 + 94 -193.495859 0.178E-03 0.503711 0.176E-02 0.009435 0.199E-04 698.9266 + 95 -193.495877 0.177E-03 0.503896 0.175E-02 0.009437 0.198E-04 701.4930 + 96 -193.495844 0.178E-03 0.503616 0.176E-02 0.009432 0.200E-04 703.5490 + 97 -193.495843 0.176E-03 0.503655 0.174E-02 0.009432 0.198E-04 709.1106 + 98 -193.495861 0.175E-03 0.503810 0.173E-02 0.009434 0.197E-04 711.0084 + 100 -193.495889 0.173E-03 0.504071 0.171E-02 0.009437 0.195E-04 715.0087 + 101 -193.495888 0.175E-03 0.504037 0.171E-02 0.009438 0.197E-04 719.0466 + 103 -193.495896 0.172E-03 0.504085 0.168E-02 0.009439 0.195E-04 721.3364 + 104 -193.495888 0.171E-03 0.503979 0.167E-02 0.009438 0.194E-04 727.6200 + 105 -193.495914 0.171E-03 0.504289 0.168E-02 0.009441 0.193E-04 732.5782 + 107 -193.495981 0.177E-03 0.504980 0.175E-02 0.009448 0.197E-04 735.0281 + 109 -193.495994 0.175E-03 0.505131 0.173E-02 0.009448 0.195E-04 740.1133 + 110 -193.495979 0.174E-03 0.504966 0.172E-02 0.009447 0.193E-04 742.9508 + 111 -193.495985 0.173E-03 0.505060 0.171E-02 0.009447 0.192E-04 746.2372 + 112 -193.495983 0.171E-03 0.505002 0.169E-02 0.009448 0.190E-04 748.7066 + 113 -193.496015 0.172E-03 0.505326 0.170E-02 0.009450 0.189E-04 752.4251 + 114 -193.496029 0.171E-03 0.505467 0.169E-02 0.009452 0.188E-04 756.6657 + 115 -193.496036 0.169E-03 0.505586 0.168E-02 0.009452 0.186E-04 759.8470 + 116 -193.496038 0.168E-03 0.505628 0.166E-02 0.009452 0.184E-04 761.2847 + 118 -193.496040 0.165E-03 0.505592 0.164E-02 0.009453 0.182E-04 763.7316 + 119 -193.496058 0.165E-03 0.505779 0.163E-02 0.009454 0.181E-04 765.8740 + 120 -193.496034 0.165E-03 0.505547 0.164E-02 0.009452 0.181E-04 771.5117 + 122 -193.496029 0.163E-03 0.505562 0.162E-02 0.009451 0.179E-04 775.6658 + 123 -193.496024 0.162E-03 0.505445 0.161E-02 0.009451 0.178E-04 781.2504 + 124 -193.496008 0.161E-03 0.505271 0.160E-02 0.009449 0.177E-04 785.6531 + 125 -193.496007 0.160E-03 0.505265 0.159E-02 0.009450 0.176E-04 791.6132 + 126 -193.495982 0.161E-03 0.505111 0.159E-02 0.009445 0.177E-04 795.2859 + 127 -193.495966 0.160E-03 0.504952 0.158E-02 0.009444 0.176E-04 796.7180 + 128 -193.495962 0.159E-03 0.504904 0.157E-02 0.009444 0.175E-04 801.8199 + 129 -193.495964 0.158E-03 0.504893 0.156E-02 0.009444 0.173E-04 803.1828 + 131 -193.496026 0.164E-03 0.505555 0.163E-02 0.009450 0.178E-04 808.2054 + 132 -193.496031 0.163E-03 0.505577 0.162E-02 0.009451 0.177E-04 810.0999 + 134 -193.496012 0.161E-03 0.505320 0.160E-02 0.009450 0.175E-04 814.1460 + 135 -193.496002 0.160E-03 0.505211 0.159E-02 0.009449 0.173E-04 816.4007 + 136 -193.495985 0.160E-03 0.505030 0.159E-02 0.009448 0.173E-04 819.7009 + 137 -193.496028 0.161E-03 0.505350 0.161E-02 0.009453 0.174E-04 824.9226 + 138 -193.496054 0.162E-03 0.505619 0.162E-02 0.009456 0.175E-04 830.5024 + 141 -193.496105 0.163E-03 0.506164 0.163E-02 0.009461 0.174E-04 835.1854 + 142 -193.496108 0.162E-03 0.506200 0.162E-02 0.009461 0.173E-04 839.1674 + 143 -193.496097 0.161E-03 0.506094 0.161E-02 0.009460 0.172E-04 842.5688 + 144 -193.496090 0.160E-03 0.506030 0.160E-02 0.009459 0.171E-04 844.2176 + 145 -193.496096 0.153E-03 0.506055 0.155E-02 0.009460 0.159E-04 847.0078 + 146 -193.496095 0.152E-03 0.506053 0.154E-02 0.009460 0.158E-04 849.6315 + 147 -193.496080 0.151E-03 0.505881 0.154E-02 0.009459 0.158E-04 854.0191 + 148 -193.496084 0.150E-03 0.505904 0.153E-02 0.009459 0.157E-04 856.5194 + 149 -193.496074 0.150E-03 0.505861 0.152E-02 0.009457 0.157E-04 859.7955 + 150 -193.496087 0.149E-03 0.505996 0.152E-02 0.009459 0.156E-04 861.1198 + 151 -193.496081 0.149E-03 0.505952 0.151E-02 0.009458 0.155E-04 863.3584 + 152 -193.496072 0.148E-03 0.505887 0.150E-02 0.009457 0.155E-04 868.6389 + 153 -193.496063 0.147E-03 0.505797 0.149E-02 0.009456 0.154E-04 872.3664 + 154 -193.496065 0.146E-03 0.505818 0.148E-02 0.009456 0.153E-04 877.1042 + 155 -193.496050 0.146E-03 0.505638 0.148E-02 0.009455 0.153E-04 881.3854 + 156 -193.496034 0.146E-03 0.505529 0.148E-02 0.009452 0.151E-04 884.7608 + 157 -193.496038 0.145E-03 0.505591 0.148E-02 0.009453 0.150E-04 886.9844 + 158 -193.496040 0.144E-03 0.505594 0.147E-02 0.009453 0.149E-04 889.6445 + 159 -193.496027 0.144E-03 0.505448 0.147E-02 0.009452 0.149E-04 893.2404 + 160 -193.496030 0.143E-03 0.505487 0.146E-02 0.009452 0.148E-04 897.1010 + 162 -193.496014 0.142E-03 0.505300 0.144E-02 0.009451 0.146E-04 899.4234 + 163 -193.496036 0.142E-03 0.505492 0.145E-02 0.009453 0.148E-04 904.3437 + 165 -193.496022 0.141E-03 0.505397 0.143E-02 0.009451 0.146E-04 907.7047 + 167 -193.496011 0.139E-03 0.505264 0.142E-02 0.009450 0.145E-04 911.5814 + 168 -193.496017 0.139E-03 0.505291 0.141E-02 0.009451 0.144E-04 914.0249 + 169 -193.496011 0.138E-03 0.505218 0.141E-02 0.009451 0.143E-04 916.7099 + 170 -193.496002 0.137E-03 0.505107 0.140E-02 0.009450 0.143E-04 921.4748 + 171 -193.496006 0.137E-03 0.505137 0.139E-02 0.009451 0.142E-04 925.2570 + 172 -193.496003 0.136E-03 0.505134 0.139E-02 0.009450 0.141E-04 928.6834 + 173 -193.495999 0.135E-03 0.505079 0.138E-02 0.009450 0.140E-04 931.0530 + 174 -193.495988 0.135E-03 0.504954 0.138E-02 0.009449 0.140E-04 933.1649 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.448905960943938E-003 + ------- + +.. >>>>> [ RES MEM : 4.118126 GB ] [ VIRT MEM : 15.362602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1504.096178 s ] [ CPU TIME: 189708.799898 s ] <<<<< .. + +* Number of generators 655352 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.118126 GB ] [ VIRT MEM : 15.362602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1504.114399 s ] [ CPU TIME: 189711.132585 s ] <<<<< .. + +* Number of selectors 655352 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9023739648476969 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42828135 +# PT2 -0.06770616 0.00013493 +# rPT2 -0.06707240 0.00013367 +# +# E+PT2 -193.49598751 0.00013493 +# E+rPT2 -193.49535375 0.00013367 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.578130037955911E-003 + E = -193.428281350272 + Variance = 0.504954044704594 +/- 1.377195005711066E-003 + PT norm = 9.720548318353207E-002 +/- 7.196303461342407E-005 + PT2 = -6.770616303529481E-002 +/- 1.349337356743429E-004 + rPT2 = -6.707240221419825E-002 +/- 1.336706938583413E-004 + E+PT2 = -193.495987513308 +/- 1.349337356743429E-004 + E+rPT2 = -193.495353752486 +/- 1.336706938583413E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.002130572584 + Vee = 219.414102818321 + Vecp = 0.000000000000000E+000 + T = 193.269730426948 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0741 -193.55238458 + -0.0837 -193.54592737 + -0.0959 -193.54477324 + -0.1140 -193.54077023 + -0.1381 -193.53723123 + -0.1685 -193.53363610 + -0.2026 -193.53042366 + =========== =================== + +* Number of unique alpha determinants 133319 +* Number of unique beta determinants 133322 + +.. >>>>> [ RES MEM : 2.772076 GB ] [ VIRT MEM : 14.277874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1518.985370 s ] [ CPU TIME: 191599.593853 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.535879444330931 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4282813503 0.002578 0.170E-02 + 1 -193.4393019409 0.002376 0.195E-03 + 2 -193.4396081141 0.002490 0.232E-04 + 3 -193.4396614809 0.002540 0.267E-05 + 4 -193.4396747040 0.002556 0.652E-06 + 5 -193.4396785641 0.002566 0.169E-06 + 6 -193.4396794626 0.002573 0.360E-07 + 7 -193.4396796505 0.002577 0.718E-08 + 8 -193.4396796860 0.002579 0.147E-08 + 9 -193.4396796933 0.002580 0.329E-09 + 10 -193.4396796949 0.002581 0.902E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.393417 GB ] [ VIRT MEM : 16.300369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1667.469018 s ] [ CPU TIME: 210450.672736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.065258 GB ] [ VIRT MEM : 14.581608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1667.599254 s ] [ CPU TIME: 210467.342543 s ] <<<<< .. + +* Energy of state 1 -193.4396796949390 +* S^2 of state 1 0.2580719418932458E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.940083 GB ] [ VIRT MEM : 14.463402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1676.020021 s ] [ CPU TIME: 210620.297259 s ] <<<<< .. + +* Number of generators 1310699 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.769405 GB ] [ VIRT MEM : 14.259281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1676.513531 s ] [ CPU TIME: 210683.474367 s ] <<<<< .. + +* Number of selectors 1310699 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -193.4396796949390 + +.. >>>>> [ RES MEM : 2.964966 GB ] [ VIRT MEM : 14.467289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1677.023757 s ] [ CPU TIME: 210748.785651 s ] <<<<< .. + +* Number of generators 1310699 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.964966 GB ] [ VIRT MEM : 14.467289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1677.044969 s ] [ CPU TIME: 210751.500222 s ] <<<<< .. + +* Number of selectors 1310699 +* pt2_n_tasks_max 132 +* Number of tasks 1519484 +* Number of fragmented tasks 15494 +* Number of threads for PT2 128 +* Memory (Gb) 25.16121287543326 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.499861 0.104E-02 0.456608 0.117E-01 0.008215 0.102E-03 555.7061 + 4 -193.500795 0.123E-02 0.464666 0.118E-01 0.008324 0.134E-03 663.8897 + 5 -193.500798 0.915E-03 0.463723 0.899E-02 0.008338 0.977E-04 757.2378 + 6 -193.500471 0.812E-03 0.460347 0.811E-02 0.008304 0.851E-04 855.4437 + 7 -193.500718 0.723E-03 0.464063 0.776E-02 0.008309 0.715E-04 923.2003 + 8 -193.500591 0.636E-03 0.462669 0.683E-02 0.008298 0.626E-04 1021.9564 + 9 -193.500202 0.695E-03 0.459508 0.685E-02 0.008246 0.784E-04 1111.0785 + 10 -193.500645 0.743E-03 0.464826 0.808E-02 0.008280 0.741E-04 1132.9835 + 11 -193.500749 0.689E-03 0.466089 0.745E-02 0.008285 0.691E-04 1153.6952 + 12 -193.500797 0.639E-03 0.465976 0.683E-02 0.008300 0.664E-04 1204.3460 + 13 -193.500562 0.634E-03 0.464309 0.650E-02 0.008268 0.689E-04 1227.8439 + 14 -193.500518 0.588E-03 0.463500 0.606E-02 0.008269 0.637E-04 1284.3742 + 15 -193.500373 0.566E-03 0.462047 0.583E-02 0.008255 0.609E-04 1340.8049 + 16 -193.500141 0.561E-03 0.459942 0.566E-02 0.008228 0.617E-04 1345.5215 + 17 -193.500112 0.527E-03 0.459629 0.532E-02 0.008226 0.580E-04 1364.7082 + 18 -193.500015 0.506E-03 0.458666 0.511E-02 0.008216 0.555E-04 1404.5885 + 19 -193.499920 0.493E-03 0.458201 0.486E-02 0.008198 0.563E-04 1474.6240 + 20 -193.499820 0.478E-03 0.457207 0.472E-02 0.008188 0.544E-04 1543.9145 + 21 -193.499793 0.455E-03 0.456862 0.450E-02 0.008186 0.517E-04 1557.7003 + 22 -193.500008 0.447E-03 0.458564 0.431E-02 0.008214 0.528E-04 1584.2255 + 23 -193.499930 0.434E-03 0.458074 0.414E-02 0.008202 0.519E-04 1604.8614 + 24 -193.499804 0.415E-03 0.457125 0.391E-02 0.008184 0.514E-04 1641.0721 + 25 -193.499928 0.417E-03 0.458645 0.405E-02 0.008193 0.501E-04 1661.0399 + 26 -193.499920 0.401E-03 0.458589 0.389E-02 0.008193 0.481E-04 1678.1553 + 27 -193.500001 0.393E-03 0.459021 0.374E-02 0.008207 0.482E-04 1741.7529 + 28 -193.500173 0.417E-03 0.460542 0.392E-02 0.008228 0.508E-04 1796.6519 + 29 -193.500274 0.415E-03 0.461446 0.389E-02 0.008239 0.504E-04 1841.4695 + 30 -193.500424 0.406E-03 0.462771 0.386E-02 0.008256 0.483E-04 1895.5616 + 31 -193.500361 0.401E-03 0.461866 0.388E-02 0.008254 0.466E-04 1912.8557 + 32 -193.500324 0.399E-03 0.461364 0.390E-02 0.008252 0.458E-04 1961.3755 + 33 -193.500373 0.390E-03 0.461680 0.379E-02 0.008260 0.451E-04 1983.4464 + 34 -193.500381 0.382E-03 0.461790 0.373E-02 0.008261 0.434E-04 2030.9069 + 35 -193.500432 0.375E-03 0.462335 0.366E-02 0.008266 0.425E-04 2049.2402 + 36 -193.500464 0.366E-03 0.462517 0.357E-02 0.008271 0.419E-04 2072.0029 + 37 -193.500519 0.360E-03 0.462855 0.349E-02 0.008279 0.416E-04 2087.8195 + 38 -193.500502 0.351E-03 0.462597 0.341E-02 0.008279 0.404E-04 2101.1930 + 39 -193.500543 0.343E-03 0.462964 0.335E-02 0.008283 0.389E-04 2118.9092 + 40 -193.500546 0.334E-03 0.462947 0.326E-02 0.008284 0.379E-04 2141.0356 + 41 -193.500503 0.329E-03 0.462494 0.321E-02 0.008280 0.372E-04 2174.5218 + 42 -193.500370 0.323E-03 0.461120 0.317E-02 0.008267 0.362E-04 2212.4010 + 43 -193.500415 0.318E-03 0.461724 0.316E-02 0.008270 0.355E-04 2254.3740 + 44 -193.500450 0.313E-03 0.461981 0.309E-02 0.008275 0.350E-04 2266.1630 + 45 -193.500433 0.315E-03 0.461811 0.308E-02 0.008273 0.357E-04 2293.0197 + 46 -193.500422 0.308E-03 0.461624 0.302E-02 0.008273 0.349E-04 2303.6905 + 47 -193.500461 0.304E-03 0.461888 0.297E-02 0.008279 0.346E-04 2340.3087 + 48 -193.500559 0.302E-03 0.462699 0.293E-02 0.008291 0.347E-04 2358.7784 + 49 -193.500538 0.297E-03 0.462326 0.289E-02 0.008292 0.340E-04 2378.3656 + 50 -193.500541 0.291E-03 0.462251 0.284E-02 0.008293 0.334E-04 2399.6062 + 51 -193.500445 0.287E-03 0.461388 0.281E-02 0.008282 0.326E-04 2419.2440 + 52 -193.500398 0.285E-03 0.460843 0.280E-02 0.008278 0.322E-04 2434.0093 + 53 -193.500428 0.281E-03 0.461096 0.276E-02 0.008282 0.318E-04 2447.0889 + 54 -193.500427 0.272E-03 0.461035 0.270E-02 0.008283 0.302E-04 2467.0370 + 55 -193.500377 0.271E-03 0.460547 0.269E-02 0.008277 0.302E-04 2482.3464 + 56 -193.500435 0.273E-03 0.461129 0.271E-02 0.008283 0.303E-04 2492.3960 + 57 -193.500409 0.269E-03 0.460976 0.267E-02 0.008279 0.301E-04 2497.8994 + 58 -193.500460 0.270E-03 0.461506 0.267E-02 0.008284 0.300E-04 2516.4595 + 59 -193.500434 0.266E-03 0.461205 0.264E-02 0.008282 0.295E-04 2523.1594 + 60 -193.500431 0.267E-03 0.461084 0.263E-02 0.008283 0.297E-04 2535.6166 + 61 -193.500445 0.263E-03 0.461308 0.260E-02 0.008283 0.293E-04 2548.9343 + 62 -193.500481 0.261E-03 0.461586 0.257E-02 0.008288 0.292E-04 2562.3222 + 63 -193.500516 0.260E-03 0.461847 0.254E-02 0.008293 0.292E-04 2577.7818 + 64 -193.500494 0.257E-03 0.461693 0.251E-02 0.008290 0.289E-04 2581.1338 + 65 -193.500464 0.254E-03 0.461381 0.249E-02 0.008287 0.286E-04 2588.1911 + 67 -193.500460 0.247E-03 0.461278 0.241E-02 0.008287 0.277E-04 2601.3849 + 68 -193.500523 0.251E-03 0.461886 0.246E-02 0.008294 0.282E-04 2613.0508 + 69 -193.500486 0.253E-03 0.461652 0.245E-02 0.008288 0.287E-04 2630.2130 + 70 -193.500505 0.250E-03 0.461798 0.242E-02 0.008291 0.284E-04 2632.3012 + 71 -193.500540 0.249E-03 0.462074 0.240E-02 0.008296 0.284E-04 2650.0333 + 72 -193.500556 0.246E-03 0.462254 0.237E-02 0.008297 0.280E-04 2653.6843 + 73 -193.500594 0.246E-03 0.462678 0.238E-02 0.008300 0.278E-04 2660.3658 + 74 -193.500589 0.242E-03 0.462615 0.235E-02 0.008300 0.274E-04 2678.4340 + 75 -193.500617 0.241E-03 0.462875 0.233E-02 0.008303 0.272E-04 2686.7300 + 76 -193.500609 0.238E-03 0.462784 0.230E-02 0.008302 0.269E-04 2696.6335 + 77 -193.500582 0.233E-03 0.462427 0.225E-02 0.008301 0.265E-04 2714.1677 + 78 -193.500623 0.234E-03 0.462871 0.227E-02 0.008305 0.265E-04 2728.9700 + 79 -193.500649 0.232E-03 0.463031 0.225E-02 0.008309 0.265E-04 2733.8651 + 80 -193.500649 0.229E-03 0.463054 0.222E-02 0.008309 0.261E-04 2751.7423 + 81 -193.500682 0.229E-03 0.463526 0.224E-02 0.008310 0.259E-04 2759.2510 + 82 -193.500708 0.228E-03 0.463712 0.222E-02 0.008314 0.258E-04 2774.9891 + 83 -193.500696 0.225E-03 0.463539 0.220E-02 0.008314 0.255E-04 2777.7839 + 84 -193.500704 0.223E-03 0.463557 0.217E-02 0.008315 0.253E-04 2793.4516 + 85 -193.500668 0.223E-03 0.463167 0.218E-02 0.008312 0.252E-04 2806.6487 + 86 -193.500685 0.218E-03 0.463323 0.216E-02 0.008314 0.240E-04 2821.2762 + 87 -193.500684 0.215E-03 0.463311 0.214E-02 0.008314 0.238E-04 2836.7845 + 88 -193.500669 0.213E-03 0.463244 0.211E-02 0.008311 0.236E-04 2839.3298 + 89 -193.500733 0.221E-03 0.463839 0.217E-02 0.008318 0.244E-04 2851.7112 + 90 -193.500735 0.218E-03 0.463773 0.215E-02 0.008320 0.242E-04 2855.0078 + 91 -193.500753 0.216E-03 0.464058 0.215E-02 0.008320 0.239E-04 2872.0794 + 92 -193.500757 0.214E-03 0.464110 0.212E-02 0.008320 0.237E-04 2884.2169 + 93 -193.500766 0.212E-03 0.464181 0.210E-02 0.008321 0.234E-04 2897.3050 + 94 -193.500789 0.211E-03 0.464420 0.209E-02 0.008324 0.233E-04 2902.4124 + 95 -193.500764 0.210E-03 0.464182 0.208E-02 0.008321 0.232E-04 2910.2564 + 96 -193.500785 0.209E-03 0.464368 0.207E-02 0.008323 0.231E-04 2923.7233 + 97 -193.500756 0.209E-03 0.464080 0.207E-02 0.008320 0.231E-04 2939.3522 + 98 -193.500782 0.207E-03 0.464300 0.205E-02 0.008323 0.228E-04 2946.3695 + 100 -193.500794 0.203E-03 0.464402 0.201E-02 0.008325 0.224E-04 2957.6194 + 101 -193.500776 0.202E-03 0.464293 0.199E-02 0.008322 0.224E-04 2963.7658 + 103 -193.500726 0.201E-03 0.463793 0.199E-02 0.008317 0.223E-04 2981.5113 + 104 -193.500696 0.201E-03 0.463513 0.199E-02 0.008314 0.223E-04 2998.3252 + 105 -193.500712 0.200E-03 0.463675 0.197E-02 0.008315 0.221E-04 3013.6706 + 106 -193.500708 0.198E-03 0.463651 0.196E-02 0.008314 0.219E-04 3015.6985 + 107 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0.182E-03 0.462674 0.180E-02 0.008298 0.201E-04 3139.8161 + 121 -193.500598 0.181E-03 0.462751 0.178E-02 0.008300 0.200E-04 3142.4658 + 122 -193.500585 0.177E-03 0.462671 0.175E-02 0.008298 0.195E-04 3157.5241 + 123 -193.500607 0.177E-03 0.462890 0.174E-02 0.008301 0.195E-04 3172.5047 + 124 -193.500615 0.176E-03 0.462950 0.173E-02 0.008302 0.194E-04 3188.4021 + 125 -193.500619 0.174E-03 0.462991 0.172E-02 0.008302 0.192E-04 3202.3090 + 126 -193.500612 0.173E-03 0.462945 0.171E-02 0.008301 0.191E-04 3219.8442 + 127 -193.500606 0.172E-03 0.462899 0.169E-02 0.008300 0.190E-04 3224.0755 + 128 -193.500607 0.170E-03 0.462938 0.168E-02 0.008300 0.188E-04 3239.2672 + 129 -193.500612 0.169E-03 0.463037 0.167E-02 0.008300 0.187E-04 3244.9493 + 131 -193.500627 0.167E-03 0.463195 0.165E-02 0.008301 0.185E-04 3257.9963 + 132 -193.500628 0.166E-03 0.463165 0.164E-02 0.008302 0.183E-04 3263.1377 + 134 -193.500634 0.161E-03 0.463066 0.161E-02 0.008305 0.177E-04 3275.6950 + 135 -193.500621 0.161E-03 0.462940 0.160E-02 0.008303 0.176E-04 3281.5948 + 136 -193.500638 0.161E-03 0.463094 0.160E-02 0.008306 0.176E-04 3293.4596 + 137 -193.500640 0.159E-03 0.463137 0.159E-02 0.008306 0.175E-04 3309.0554 + 138 -193.500641 0.158E-03 0.463141 0.157E-02 0.008306 0.174E-04 3322.4539 + 139 -193.500669 0.160E-03 0.463406 0.158E-02 0.008309 0.175E-04 3330.0942 + 140 -193.500676 0.159E-03 0.463471 0.157E-02 0.008310 0.174E-04 3332.4114 + 141 -193.500683 0.158E-03 0.463524 0.156E-02 0.008311 0.173E-04 3342.9062 + 142 -193.500688 0.157E-03 0.463538 0.155E-02 0.008312 0.172E-04 3355.4474 + 143 -193.500701 0.156E-03 0.463691 0.155E-02 0.008312 0.172E-04 3369.7982 + 144 -193.500721 0.155E-03 0.463854 0.155E-02 0.008315 0.169E-04 3378.3899 + 145 -193.500713 0.154E-03 0.463779 0.154E-02 0.008314 0.168E-04 3385.1948 + 146 -193.500741 0.155E-03 0.464082 0.156E-02 0.008317 0.169E-04 3394.0616 + 147 -193.500723 0.155E-03 0.463883 0.156E-02 0.008315 0.169E-04 3408.0040 + 148 -193.500732 0.155E-03 0.464013 0.155E-02 0.008316 0.167E-04 3418.5499 + 149 -193.500745 0.154E-03 0.464119 0.155E-02 0.008317 0.167E-04 3432.0340 + 151 -193.500763 0.153E-03 0.464259 0.153E-02 0.008320 0.166E-04 3443.4237 + 152 -193.500744 0.153E-03 0.464080 0.153E-02 0.008318 0.166E-04 3459.3357 + 153 -193.500722 0.153E-03 0.463864 0.154E-02 0.008315 0.166E-04 3471.9383 + 154 -193.500715 0.153E-03 0.463763 0.153E-02 0.008315 0.165E-04 3486.9925 + 155 -193.500701 0.147E-03 0.463631 0.149E-02 0.008314 0.157E-04 3502.9788 + 156 -193.500699 0.146E-03 0.463604 0.148E-02 0.008314 0.156E-04 3513.0600 + 157 -193.500723 0.147E-03 0.463868 0.149E-02 0.008316 0.156E-04 3522.8245 + 158 -193.500761 0.151E-03 0.464258 0.153E-02 0.008319 0.159E-04 3530.4815 + 159 -193.500751 0.150E-03 0.464165 0.153E-02 0.008318 0.158E-04 3542.7979 + 160 -193.500739 0.150E-03 0.464018 0.153E-02 0.008318 0.158E-04 3553.8991 + 161 -193.500753 0.149E-03 0.464197 0.153E-02 0.008319 0.157E-04 3556.7350 + 162 -193.500778 0.150E-03 0.464489 0.155E-02 0.008321 0.157E-04 3563.1973 + 163 -193.500772 0.150E-03 0.464420 0.154E-02 0.008320 0.157E-04 3579.2248 + 165 -193.500768 0.148E-03 0.464374 0.152E-02 0.008320 0.155E-04 3593.3190 + 167 -193.500720 0.147E-03 0.463987 0.152E-02 0.008314 0.153E-04 3602.4459 + 168 -193.500714 0.146E-03 0.463926 0.151E-02 0.008313 0.152E-04 3615.1080 + 169 -193.500716 0.145E-03 0.463934 0.150E-02 0.008314 0.151E-04 3627.3412 + 170 -193.500716 0.145E-03 0.463946 0.149E-02 0.008314 0.150E-04 3641.2844 + 171 -193.500716 0.144E-03 0.463953 0.148E-02 0.008314 0.149E-04 3652.8342 + 172 -193.500718 0.143E-03 0.463967 0.147E-02 0.008314 0.148E-04 3667.0642 + 173 -193.500741 0.144E-03 0.464205 0.148E-02 0.008316 0.149E-04 3670.8292 + 174 -193.500735 0.143E-03 0.464162 0.148E-02 0.008315 0.148E-04 3684.3120 + 175 -193.500758 0.144E-03 0.464376 0.148E-02 0.008318 0.150E-04 3695.7890 + 176 -193.500748 0.144E-03 0.464273 0.148E-02 0.008317 0.149E-04 3703.2405 + 177 -193.500693 0.145E-03 0.463813 0.149E-02 0.008310 0.150E-04 3716.4068 + 179 -193.500658 0.145E-03 0.463461 0.149E-02 0.008306 0.151E-04 3719.4932 + 180 -193.500653 0.145E-03 0.463402 0.149E-02 0.008306 0.150E-04 3724.2356 + 181 -193.500638 0.145E-03 0.463245 0.149E-02 0.008304 0.150E-04 3738.8517 + 182 -193.500625 0.144E-03 0.463118 0.148E-02 0.008303 0.149E-04 3754.0359 + 184 -193.500626 0.143E-03 0.463116 0.147E-02 0.008303 0.148E-04 3755.8955 + 185 -193.500620 0.142E-03 0.463052 0.146E-02 0.008302 0.147E-04 3761.7984 + 186 -193.500616 0.142E-03 0.463029 0.145E-02 0.008302 0.147E-04 3769.6687 + 187 -193.500611 0.141E-03 0.462979 0.145E-02 0.008301 0.146E-04 3771.8302 + 188 -193.500587 0.137E-03 0.462801 0.142E-02 0.008298 0.140E-04 3782.2973 + 189 -193.500579 0.137E-03 0.462697 0.142E-02 0.008297 0.139E-04 3793.8040 + 190 -193.500575 0.136E-03 0.462622 0.141E-02 0.008297 0.139E-04 3806.9026 + 191 -193.500570 0.136E-03 0.462596 0.140E-02 0.008296 0.138E-04 3815.7478 + 192 -193.500582 0.135E-03 0.462686 0.140E-02 0.008298 0.138E-04 3824.1779 + 193 -193.500580 0.135E-03 0.462670 0.139E-02 0.008298 0.138E-04 3833.6428 + 194 -193.500566 0.135E-03 0.462523 0.139E-02 0.008296 0.138E-04 3849.1864 + 195 -193.500578 0.135E-03 0.462667 0.139E-02 0.008297 0.138E-04 3854.1741 + 196 -193.500590 0.135E-03 0.462809 0.139E-02 0.008298 0.137E-04 3856.7253 + 197 -193.500580 0.134E-03 0.462722 0.139E-02 0.008297 0.137E-04 3866.0580 + 198 -193.500578 0.134E-03 0.462682 0.138E-02 0.008297 0.137E-04 3877.6240 + 199 -193.500575 0.133E-03 0.462666 0.138E-02 0.008296 0.136E-04 3881.0639 + 201 -193.500594 0.130E-03 0.462791 0.135E-02 0.008299 0.132E-04 3890.8262 + 202 -193.500597 0.130E-03 0.462833 0.135E-02 0.008299 0.132E-04 3893.9721 + 203 -193.500593 0.129E-03 0.462773 0.134E-02 0.008299 0.131E-04 3904.8916 + 204 -193.500597 0.128E-03 0.462811 0.133E-02 0.008300 0.131E-04 3906.9296 + 205 -193.500594 0.128E-03 0.462791 0.133E-02 0.008299 0.130E-04 3913.2289 + 206 -193.500596 0.127E-03 0.462790 0.132E-02 0.008300 0.130E-04 3918.7581 + 207 -193.500591 0.127E-03 0.462752 0.132E-02 0.008299 0.129E-04 3931.4110 + 208 -193.500587 0.126E-03 0.462714 0.131E-02 0.008299 0.129E-04 3935.1410 + 209 -193.500577 0.126E-03 0.462621 0.131E-02 0.008297 0.128E-04 3937.6173 + 210 -193.500587 0.126E-03 0.462721 0.131E-02 0.008298 0.128E-04 3942.8036 + 211 -193.500598 0.126E-03 0.462825 0.130E-02 0.008300 0.128E-04 3943.9583 + 212 -193.500597 0.125E-03 0.462807 0.130E-02 0.008300 0.128E-04 3950.8051 + 213 -193.500597 0.125E-03 0.462820 0.129E-02 0.008300 0.127E-04 3956.8279 + 214 -193.500593 0.124E-03 0.462769 0.129E-02 0.008299 0.127E-04 3966.5954 + 215 -193.500596 0.123E-03 0.462770 0.128E-02 0.008300 0.126E-04 3979.0680 + 216 -193.500565 0.122E-03 0.462533 0.127E-02 0.008296 0.125E-04 3991.2747 + 217 -193.500555 0.122E-03 0.462441 0.127E-02 0.008295 0.125E-04 3999.0867 + 218 -193.500548 0.122E-03 0.462351 0.127E-02 0.008294 0.124E-04 4012.3811 + 219 -193.500553 0.122E-03 0.462413 0.126E-02 0.008295 0.124E-04 4014.3088 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.294634647827311E-003 + ------- + +.. >>>>> [ RES MEM : 4.323502 GB ] [ VIRT MEM : 15.711948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5701.459783 s ] [ CPU TIME: 722946.278234 s ] <<<<< .. + +* Number of generators 1310699 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.245552 GB ] [ VIRT MEM : 15.608418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5701.500779 s ] [ CPU TIME: 722951.520576 s ] <<<<< .. + +* Number of selectors 1310699 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9127224751596299 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.43967969 +# PT2 -0.06087348 0.00012157 +# rPT2 -0.06037271 0.00012057 +# +# E+PT2 -193.50055318 0.00012157 +# E+rPT2 -193.50005241 0.00012057 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.580719418932458E-003 + E = -193.439679694939 + Variance = 0.462413461065139 +/- 1.262977472125011E-003 + PT norm = 9.107488483565220E-002 +/- 6.789825897312767E-005 + PT2 = -6.087348054218147E-002 +/- 1.215655232061180E-004 + rPT2 = -6.037271096205238E-002 +/- 1.205654766263612E-004 + E+PT2 = -193.500553175481 +/- 1.215655232061180E-004 + E+rPT2 = -193.500052405901 +/- 1.205654766263612E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.001249570194 + Vee = 219.383796771178 + Vecp = 0.000000000000000E+000 + T = 193.287757127034 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0671 -193.54239323 + -0.0741 -193.54722945 + -0.0837 -193.54553233 + -0.0959 -193.54487558 + -0.1140 -193.54176864 + -0.1381 -193.53857326 + -0.1685 -193.53518554 + =========== =================== + +* Number of unique alpha determinants 218454 +* Number of unique beta determinants 218447 + +.. >>>>> [ RES MEM : 3.517197 GB ] [ VIRT MEM : 15.394650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5739.575726 s ] [ CPU TIME: 727754.767319 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.818669196218252 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4396796949 0.002581 0.147E-02 + 1 -193.4498231782 0.002488 0.167E-03 + 2 -193.4500939658 0.002610 0.185E-04 + 3 -193.4501385976 0.002663 0.231E-05 + 4 -193.4501500871 0.002681 0.579E-06 + 5 -193.4501535695 0.002692 0.150E-06 + 6 -193.4501543959 0.002700 0.325E-07 + 7 -193.4501545776 0.002705 0.681E-08 + 8 -193.4501546142 0.002707 0.142E-08 + 9 -193.4501546219 0.002709 0.341E-09 + 10 -193.4501546237 0.002710 0.105E-09 + 11 -193.4501546244 0.002711 0.367E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.456898 GB ] [ VIRT MEM : 18.982941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6148.322847 s ] [ CPU TIME: 779501.018625 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.605289 GB ] [ VIRT MEM : 15.459488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6148.617581 s ] [ CPU TIME: 779518.825967 s ] <<<<< .. + +* Energy of state 1 -193.4501546243525 +* S^2 of state 1 0.2710775295391370E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.590916 GB ] [ VIRT MEM : 15.459488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6162.960244 s ] [ CPU TIME: 779715.052891 s ] <<<<< .. + +* Number of generators 2621414 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.648064 GB ] [ VIRT MEM : 15.506207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6163.740616 s ] [ CPU TIME: 779807.902055 s ] <<<<< .. + +* Number of selectors 2621414 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -193.4501546243525 + +.. >>>>> [ RES MEM : 4.037045 GB ] [ VIRT MEM : 15.924023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6164.575164 s ] [ CPU TIME: 779914.727902 s ] <<<<< .. + +* Number of generators 2621414 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.056660 GB ] [ VIRT MEM : 15.943558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6164.617730 s ] [ CPU TIME: 779920.177797 s ] <<<<< .. + +* Number of selectors 2621414 +* pt2_n_tasks_max 263 +* Number of tasks 2977181 +* Number of fragmented tasks 16456 +* Number of threads for PT2 128 +* Memory (Gb) 41.86585978336633 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 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0.148E-03 0.424679 0.156E-02 0.007328 0.146E-04 10758.0634 + 205 -193.505034 0.147E-03 0.424607 0.156E-02 0.007328 0.145E-04 10770.2021 + 206 -193.505046 0.147E-03 0.424772 0.156E-02 0.007329 0.145E-04 10778.3446 + 207 -193.505060 0.147E-03 0.424916 0.156E-02 0.007330 0.145E-04 10811.8861 + 208 -193.505059 0.147E-03 0.424898 0.155E-02 0.007330 0.144E-04 10822.3484 + 209 -193.505067 0.146E-03 0.424981 0.154E-02 0.007331 0.144E-04 10829.3375 + 210 -193.505067 0.145E-03 0.424947 0.154E-02 0.007331 0.143E-04 10834.8044 + 211 -193.505067 0.145E-03 0.424957 0.153E-02 0.007331 0.143E-04 10838.0451 + 212 -193.505069 0.144E-03 0.424964 0.152E-02 0.007332 0.142E-04 10849.6277 + 213 -193.505052 0.144E-03 0.424793 0.152E-02 0.007330 0.143E-04 10872.3637 + 214 -193.505061 0.144E-03 0.424851 0.152E-02 0.007331 0.143E-04 10891.7204 + 215 -193.505076 0.144E-03 0.425023 0.152E-02 0.007332 0.142E-04 10920.0881 + 216 -193.505078 0.143E-03 0.425075 0.152E-02 0.007332 0.142E-04 10950.3583 + 217 -193.505082 0.143E-03 0.425116 0.151E-02 0.007333 0.141E-04 10971.3212 + 218 -193.505092 0.142E-03 0.425244 0.151E-02 0.007333 0.141E-04 11004.5496 + 219 -193.505098 0.142E-03 0.425302 0.150E-02 0.007334 0.140E-04 11007.5595 + 220 -193.505129 0.142E-03 0.425544 0.150E-02 0.007338 0.140E-04 11027.0647 + 221 -193.505143 0.142E-03 0.425673 0.150E-02 0.007339 0.140E-04 11049.2588 + 222 -193.505146 0.142E-03 0.425708 0.150E-02 0.007340 0.139E-04 11059.5182 + 223 -193.505147 0.141E-03 0.425702 0.149E-02 0.007340 0.139E-04 11067.7411 + 224 -193.505179 0.144E-03 0.426031 0.152E-02 0.007343 0.141E-04 11097.6949 + 226 -193.505176 0.143E-03 0.425982 0.151E-02 0.007343 0.140E-04 11124.3757 + 227 -193.505168 0.142E-03 0.425883 0.151E-02 0.007342 0.140E-04 11142.3290 + 228 -193.505169 0.142E-03 0.425892 0.150E-02 0.007343 0.139E-04 11175.8897 + 229 -193.505165 0.141E-03 0.425839 0.150E-02 0.007342 0.139E-04 11206.9126 + 230 -193.505163 0.141E-03 0.425815 0.149E-02 0.007342 0.138E-04 11220.8760 + 231 -193.505171 0.140E-03 0.425913 0.149E-02 0.007343 0.138E-04 11249.3284 + 232 -193.505157 0.140E-03 0.425769 0.149E-02 0.007341 0.138E-04 11279.4298 + 233 -193.505155 0.140E-03 0.425754 0.148E-02 0.007341 0.137E-04 11282.0400 + 234 -193.505142 0.140E-03 0.425625 0.148E-02 0.007340 0.137E-04 11311.1457 + 235 -193.505157 0.140E-03 0.425759 0.148E-02 0.007341 0.138E-04 11327.1592 + 236 -193.505157 0.139E-03 0.425758 0.147E-02 0.007341 0.137E-04 11335.8167 + 237 -193.505146 0.139E-03 0.425759 0.147E-02 0.007338 0.137E-04 11349.0924 + 239 -193.505159 0.138E-03 0.425888 0.146E-02 0.007340 0.137E-04 11364.0813 + 240 -193.505161 0.138E-03 0.425897 0.145E-02 0.007340 0.136E-04 11369.5587 + 241 -193.505166 0.137E-03 0.425951 0.145E-02 0.007340 0.135E-04 11387.8764 + 242 -193.505157 0.137E-03 0.425858 0.144E-02 0.007339 0.135E-04 11413.0198 + 244 -193.505149 0.137E-03 0.425781 0.144E-02 0.007338 0.136E-04 11445.8952 + 245 -193.505142 0.137E-03 0.425714 0.144E-02 0.007338 0.136E-04 11460.9277 + 247 -193.505139 0.136E-03 0.425695 0.143E-02 0.007337 0.135E-04 11482.0400 + 248 -193.505131 0.134E-03 0.425640 0.141E-02 0.007336 0.133E-04 11509.9261 + 250 -193.505149 0.134E-03 0.425848 0.141E-02 0.007337 0.132E-04 11525.5926 + 251 -193.505153 0.134E-03 0.425880 0.141E-02 0.007338 0.132E-04 11561.1102 + 252 -193.505166 0.134E-03 0.426019 0.141E-02 0.007339 0.132E-04 11564.3186 + 253 -193.505155 0.133E-03 0.425913 0.141E-02 0.007338 0.132E-04 11586.3825 + 254 -193.505157 0.133E-03 0.425937 0.140E-02 0.007338 0.131E-04 11600.0078 + 255 -193.505159 0.132E-03 0.425948 0.139E-02 0.007338 0.131E-04 11623.2004 + 256 -193.505180 0.134E-03 0.426157 0.140E-02 0.007340 0.132E-04 11626.2119 + 257 -193.505184 0.133E-03 0.426193 0.140E-02 0.007341 0.132E-04 11657.0226 + 258 -193.505181 0.133E-03 0.426169 0.139E-02 0.007341 0.131E-04 11684.3596 + 259 -193.505183 0.132E-03 0.426168 0.139E-02 0.007341 0.131E-04 11706.2384 + 260 -193.505188 0.132E-03 0.426226 0.139E-02 0.007342 0.130E-04 11733.8310 + 261 -193.505185 0.131E-03 0.426190 0.138E-02 0.007341 0.130E-04 11735.6463 + 262 -193.505173 0.131E-03 0.426070 0.138E-02 0.007340 0.130E-04 11739.0607 + 263 -193.505169 0.131E-03 0.426041 0.138E-02 0.007340 0.129E-04 11766.3179 + 264 -193.505170 0.130E-03 0.426028 0.136E-02 0.007340 0.129E-04 11798.6904 + 265 -193.505168 0.129E-03 0.426011 0.136E-02 0.007340 0.128E-04 11810.9213 + 266 -193.505156 0.130E-03 0.425891 0.136E-02 0.007339 0.128E-04 11837.6990 + 267 -193.505148 0.129E-03 0.425801 0.136E-02 0.007338 0.128E-04 11856.8387 + 268 -193.505144 0.129E-03 0.425745 0.135E-02 0.007338 0.128E-04 11870.3138 + 269 -193.505148 0.128E-03 0.425803 0.135E-02 0.007338 0.127E-04 11882.9423 + 270 -193.505151 0.128E-03 0.425832 0.135E-02 0.007338 0.127E-04 11908.2056 + 271 -193.505159 0.128E-03 0.425934 0.134E-02 0.007339 0.126E-04 11931.2796 + 272 -193.505166 0.127E-03 0.425989 0.134E-02 0.007340 0.126E-04 11958.9835 + 273 -193.505163 0.127E-03 0.425966 0.134E-02 0.007339 0.126E-04 11960.4725 + 274 -193.505166 0.127E-03 0.425985 0.133E-02 0.007340 0.125E-04 11963.7925 + 275 -193.505164 0.126E-03 0.425950 0.133E-02 0.007340 0.125E-04 11987.4186 + 276 -193.505173 0.126E-03 0.426017 0.132E-02 0.007341 0.125E-04 12011.0323 + 277 -193.505187 0.125E-03 0.426153 0.131E-02 0.007343 0.124E-04 12033.7582 + 278 -193.505178 0.125E-03 0.426064 0.131E-02 0.007342 0.124E-04 12040.4852 + 279 -193.505185 0.125E-03 0.426130 0.131E-02 0.007342 0.124E-04 12055.8044 + 280 -193.505189 0.124E-03 0.426157 0.131E-02 0.007343 0.124E-04 12068.5099 + 281 -193.505179 0.124E-03 0.426051 0.131E-02 0.007342 0.123E-04 12085.8760 + 282 -193.505177 0.124E-03 0.426020 0.130E-02 0.007342 0.123E-04 12092.3039 + 283 -193.505181 0.123E-03 0.426049 0.130E-02 0.007342 0.123E-04 12096.1856 + 284 -193.505171 0.123E-03 0.425937 0.130E-02 0.007341 0.122E-04 12124.6696 + 285 -193.505182 0.124E-03 0.426051 0.130E-02 0.007343 0.123E-04 12133.1502 + 286 -193.505183 0.123E-03 0.426049 0.129E-02 0.007343 0.122E-04 12139.9139 + 287 -193.505171 0.123E-03 0.425939 0.129E-02 0.007342 0.122E-04 12160.2309 + 288 -193.505180 0.123E-03 0.426026 0.129E-02 0.007342 0.122E-04 12180.3616 + 289 -193.505175 0.123E-03 0.425974 0.129E-02 0.007342 0.122E-04 12194.2170 + 290 -193.505165 0.123E-03 0.425857 0.129E-02 0.007341 0.122E-04 12215.8972 + 291 -193.505159 0.122E-03 0.425809 0.129E-02 0.007340 0.121E-04 12219.5826 + 292 -193.505158 0.122E-03 0.425811 0.128E-02 0.007340 0.121E-04 12239.2212 + 293 -193.505176 0.123E-03 0.425983 0.129E-02 0.007342 0.122E-04 12265.8576 + 294 -193.505174 0.122E-03 0.425956 0.128E-02 0.007342 0.122E-04 12292.3498 + 296 -193.505165 0.121E-03 0.425890 0.127E-02 0.007341 0.120E-04 12306.6444 + 297 -193.505165 0.121E-03 0.425884 0.127E-02 0.007341 0.120E-04 12331.6493 + 298 -193.505161 0.120E-03 0.425839 0.126E-02 0.007340 0.119E-04 12348.5990 + 299 -193.505158 0.120E-03 0.425809 0.126E-02 0.007340 0.119E-04 12372.7997 + 300 -193.505156 0.120E-03 0.425797 0.126E-02 0.007340 0.118E-04 12383.7901 + 301 -193.505154 0.119E-03 0.425764 0.125E-02 0.007340 0.118E-04 12386.7286 + 302 -193.505150 0.119E-03 0.425730 0.125E-02 0.007339 0.118E-04 12408.7514 + 303 -193.505147 0.119E-03 0.425698 0.125E-02 0.007339 0.117E-04 12415.6462 + 304 -193.505149 0.118E-03 0.425714 0.124E-02 0.007339 0.117E-04 12424.4341 + 305 -193.505147 0.118E-03 0.425683 0.124E-02 0.007339 0.117E-04 12433.7031 + 306 -193.505141 0.118E-03 0.425621 0.124E-02 0.007338 0.116E-04 12457.3055 + 307 -193.505141 0.117E-03 0.425616 0.123E-02 0.007338 0.116E-04 12483.9005 + 308 -193.505140 0.117E-03 0.425623 0.123E-02 0.007338 0.116E-04 12499.8391 + 309 -193.505141 0.116E-03 0.425637 0.122E-02 0.007338 0.115E-04 12506.0447 + 310 -193.505134 0.116E-03 0.425565 0.122E-02 0.007337 0.115E-04 12534.9391 + 311 -193.505142 0.116E-03 0.425657 0.122E-02 0.007338 0.115E-04 12550.4606 + 312 -193.505139 0.116E-03 0.425628 0.122E-02 0.007338 0.115E-04 12574.3699 + 313 -193.505146 0.116E-03 0.425706 0.122E-02 0.007338 0.115E-04 12587.7760 + 314 -193.505140 0.114E-03 0.425637 0.120E-02 0.007338 0.113E-04 12601.0238 + 316 -193.505143 0.114E-03 0.425664 0.120E-02 0.007338 0.113E-04 12626.7683 + 317 -193.505141 0.114E-03 0.425639 0.119E-02 0.007338 0.112E-04 12653.1965 + 319 -193.505140 0.113E-03 0.425630 0.119E-02 0.007338 0.112E-04 12666.9820 + 320 -193.505140 0.113E-03 0.425624 0.118E-02 0.007338 0.111E-04 12688.4423 + 322 -193.505147 0.112E-03 0.425719 0.118E-02 0.007339 0.111E-04 12716.6588 + 323 -193.505135 0.112E-03 0.425589 0.118E-02 0.007338 0.111E-04 12721.6842 + 324 -193.505133 0.112E-03 0.425566 0.118E-02 0.007337 0.111E-04 12729.7738 + 325 -193.505135 0.112E-03 0.425576 0.118E-02 0.007338 0.110E-04 12750.9754 + 327 -193.505141 0.111E-03 0.425609 0.117E-02 0.007339 0.110E-04 12761.0551 + 328 -193.505137 0.111E-03 0.425562 0.117E-02 0.007338 0.110E-04 12786.9720 + 329 -193.505140 0.111E-03 0.425609 0.116E-02 0.007339 0.109E-04 12808.1849 + 330 -193.505138 0.110E-03 0.425588 0.116E-02 0.007338 0.109E-04 12816.3349 + 331 -193.505132 0.110E-03 0.425520 0.116E-02 0.007338 0.109E-04 12840.3478 + 332 -193.505122 0.110E-03 0.425414 0.116E-02 0.007337 0.109E-04 12846.9656 + 333 -193.505126 0.110E-03 0.425448 0.116E-02 0.007337 0.109E-04 12854.2056 + 334 -193.505131 0.110E-03 0.425503 0.116E-02 0.007338 0.108E-04 12858.9427 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.337788315014675E-003 + ------- + +.. >>>>> [ RES MEM : 5.396095 GB ] [ VIRT MEM : 16.831604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19036.598566 s ] [ CPU TIME: 2422621.037067 s ] <<<<< .. + +* Number of generators 2621414 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.396919 GB ] [ VIRT MEM : 16.831604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19036.654975 s ] [ CPU TIME: 2422628.257583 s ] <<<<< .. + +* Number of selectors 2621414 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9216323823470228 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.45015462 +# PT2 -0.05497653 0.00010974 +# rPT2 -0.05457606 0.00010894 +# +# E+PT2 -193.50513116 0.00010974 +# E+rPT2 -193.50473069 0.00010894 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.710775295391370E-003 + E = -193.450154624353 + Variance = 0.425503208271399 +/- 1.155327766360775E-003 + PT norm = 8.566089139750224E-002 +/- 6.323775685979466E-005 + PT2 = -5.497653091172420E-002 +/- 1.097421003491000E-004 + rPT2 = -5.457606331207336E-002 +/- 1.089427018643537E-004 + E+PT2 = -193.505131155264 +/- 1.097421003491000E-004 + E+rPT2 = -193.504730687665 +/- 1.089427018643537E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.006261296263 + Vee = 219.358459420991 + Vecp = 0.000000000000000E+000 + T = 193.307631273876 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0604 -193.54877722 + -0.0671 -193.54549690 + -0.0741 -193.54719849 + -0.0837 -193.54605315 + -0.0959 -193.54538908 + -0.1140 -193.54275644 + -0.1381 -193.53980779 + =========== =================== + +* Number of unique alpha determinants 355142 +* Number of unique beta determinants 355183 + +.. >>>>> [ RES MEM : 5.424873 GB ] [ VIRT MEM : 17.608967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19145.890284 s ] [ CPU TIME: 2436199.263625 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.208225697278976 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4501546243 0.002711 0.135E-02 + 1 -193.4597732653 0.002599 0.171E-03 + 2 -193.4600294957 0.002716 0.166E-04 + 3 -193.4600709517 0.002763 0.172E-05 + 4 -193.4600804088 0.002771 0.497E-06 + 5 -193.4600835526 0.002772 0.152E-06 + 6 -193.4600844329 0.002775 0.368E-07 + 7 -193.4600846379 0.002777 0.804E-08 + 8 -193.4600846790 0.002778 0.168E-08 + 9 -193.4600846874 0.002779 0.360E-09 + 10 -193.4600846892 0.002780 0.893E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.881302 GB ] [ VIRT MEM : 24.663574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20265.207034 s ] [ CPU TIME: 2575990.399527 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.412506 GB ] [ VIRT MEM : 17.616684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20265.669948 s ] [ CPU TIME: 2576006.262971 s ] <<<<< .. + +* Energy of state 1 -193.4600846891911 +* S^2 of state 1 0.2779903660611777E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.987766 GB ] [ VIRT MEM : 17.165474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20293.359360 s ] [ CPU TIME: 2576307.806682 s ] <<<<< .. + +* Number of generators 5242848 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.855633 GB ] [ VIRT MEM : 16.474072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20294.922100 s ] [ CPU TIME: 2576444.184022 s ] <<<<< .. + +* Number of selectors 5242848 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -193.4600846891911 + +.. >>>>> [ RES MEM : 5.613026 GB ] [ VIRT MEM : 17.266884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20296.867879 s ] [ CPU TIME: 2576686.837575 s ] <<<<< .. + +* Number of generators 5242848 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.651867 GB ] [ VIRT MEM : 17.305950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20296.940657 s ] [ CPU TIME: 2576689.770995 s ] <<<<< .. + +* Number of selectors 5242848 +* pt2_n_tasks_max 525 +* Number of tasks 5833973 +* Number of fragmented tasks 17490 +* Number of threads for PT2 128 +* Memory (Gb) 42.16907463580370 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.508382 0.162E-02 0.374893 0.140E-01 0.006408 0.209E-03 4022.5925 + 4 -193.507463 0.146E-02 0.367779 0.120E-01 0.006289 0.189E-03 4869.5096 + 5 -193.508733 0.175E-02 0.379927 0.159E-01 0.006426 0.205E-03 5590.0186 + 6 -193.508584 0.141E-02 0.378451 0.128E-01 0.006409 0.165E-03 6321.7483 + 7 -193.508582 0.118E-02 0.378613 0.108E-01 0.006406 0.137E-03 6691.7489 + 8 -193.508114 0.112E-02 0.374624 0.101E-01 0.006347 0.132E-03 7410.8533 + 9 -193.508411 0.105E-02 0.377181 0.942E-02 0.006384 0.125E-03 8126.7656 + 10 -193.508412 0.938E-03 0.376503 0.844E-02 0.006393 0.112E-03 8288.4323 + 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38327.0682 + 530 -193.509506 0.101E-03 0.389646 0.105E-02 0.006476 0.101E-04 38361.6824 + 531 -193.509513 0.101E-03 0.389720 0.105E-02 0.006476 0.101E-04 38411.4679 + 532 -193.509528 0.102E-03 0.389896 0.106E-02 0.006478 0.102E-04 38443.9157 + 533 -193.509525 0.102E-03 0.389871 0.106E-02 0.006477 0.102E-04 38455.5045 + 534 -193.509528 0.102E-03 0.389906 0.106E-02 0.006478 0.102E-04 38507.2134 + 535 -193.509525 0.102E-03 0.389882 0.106E-02 0.006477 0.101E-04 38536.1792 + 536 -193.509522 0.102E-03 0.389857 0.106E-02 0.006477 0.101E-04 38544.8918 + 537 -193.509513 0.992E-04 0.389751 0.103E-02 0.006476 0.991E-05 38552.1266 + 538 -193.509512 0.990E-04 0.389740 0.103E-02 0.006476 0.989E-05 38560.8976 + 539 -193.509515 0.989E-04 0.389778 0.103E-02 0.006476 0.987E-05 38618.8834 + 541 -193.509520 0.986E-04 0.389846 0.103E-02 0.006477 0.984E-05 38642.5494 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.476548098488961E-003 + ------- + +.. >>>>> [ RES MEM : 7.861362 GB ] [ VIRT MEM : 19.711559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58972.951128 s ] [ CPU TIME: 7506200.118719 s ] <<<<< .. + +* Number of generators 5242848 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.862495 GB ] [ VIRT MEM : 19.711559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58973.060458 s ] [ CPU TIME: 7506200.440551 s ] <<<<< .. + +* Number of selectors 5242848 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9299202893129521 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.46008469 +# PT2 -0.04943576 0.00009862 +# rPT2 -0.04911765 0.00009798 +# +# E+PT2 -193.50952045 0.00009862 +# E+rPT2 -193.50920234 0.00009798 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.779903660611777E-003 + E = -193.460084689191 + Variance = 0.389846391870764 +/- 1.029191197015944E-003 + PT norm = 8.047700353820936E-002 +/- 6.113566541381360E-005 + PT2 = -4.943575913192626E-002 +/- 9.861814151079932E-005 + rPT2 = -4.911764633296624E-002 +/- 9.798354635993866E-005 + E+PT2 = -193.509520448323 +/- 9.861814151079932E-005 + E+rPT2 = -193.509202335524 +/- 9.798354635993866E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.016399545495 + Vee = 219.337487709837 + Vecp = 0.000000000000000E+000 + T = 193.328811169424 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0546 -193.54944053 + -0.0604 -193.54911836 + -0.0671 -193.54702561 + -0.0741 -193.54765354 + -0.0837 -193.54668664 + -0.0959 -193.54598843 + -0.1140 -193.54367924 + =========== =================== + +* Number of unique alpha determinants 586318 +* Number of unique beta determinants 586295 + +.. >>>>> [ RES MEM : 7.503555 GB ] [ VIRT MEM : 20.643070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59419.954345 s ] [ CPU TIME: 7557289.470446 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.76518806442618 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4600846892 0.002780 0.126E-02 + 1 -193.4693671020 0.002661 0.118E-03 + 2 -193.4695961198 0.002773 0.130E-04 + 3 -193.4696272109 0.002807 0.150E-05 + 4 -193.4696341638 0.002809 0.311E-06 + 5 -193.4696361115 0.002806 0.876E-07 + 6 -193.4696366290 0.002805 0.223E-07 + 7 -193.4696367605 0.002803 0.522E-08 + 8 -193.4696367895 0.002803 0.113E-08 + 9 -193.4696367956 0.002802 0.226E-09 + 10 -193.4696367967 0.002802 0.454E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.373974 GB ] [ VIRT MEM : 34.650890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64011.869780 s ] [ CPU TIME: 8084692.541160 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.358292 GB ] [ VIRT MEM : 20.471184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64012.910284 s ] [ CPU TIME: 8084701.857582 s ] <<<<< .. + +* Energy of state 1 -193.4696367967426 +* S^2 of state 1 0.2802096190947494E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.349655 GB ] [ VIRT MEM : 20.471184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64074.109856 s ] [ CPU TIME: 8085265.320487 s ] <<<<< .. + +* Number of generators 10485729 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.907997 GB ] [ VIRT MEM : 18.816620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64077.490700 s ] [ CPU TIME: 8085472.834214 s ] <<<<< .. + +* Number of selectors 10485729 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4696367967426 + +.. >>>>> [ RES MEM : 8.495750 GB ] [ VIRT MEM : 20.506081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64081.482581 s ] [ CPU TIME: 8085876.907470 s ] <<<<< .. + +* Number of generators 10485729 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.495750 GB ] [ VIRT MEM : 20.506081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64081.658413 s ] [ CPU TIME: 8085877.083169 s ] <<<<< .. + +* Number of selectors 10485729 +* pt2_n_tasks_max 638 +* Number of tasks 11205014 +* Number of fragmented tasks 18502 +* Number of threads for PT2 128 +* Memory (Gb) 42.74824824865907 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.516339 0.304E-02 0.380644 0.291E-01 0.005929 0.323E-03 8335.9103 + 4 -193.514956 0.254E-02 0.365317 0.258E-01 0.005810 0.253E-03 9998.0658 + 5 -193.515443 0.199E-02 0.370083 0.201E-01 0.005868 0.201E-03 11535.6515 + 6 -193.514792 0.174E-02 0.364531 0.172E-01 0.005791 0.180E-03 12977.0293 + 7 -193.514422 0.151E-02 0.360859 0.149E-01 0.005748 0.157E-03 14134.9420 + 8 -193.513896 0.141E-02 0.355066 0.142E-01 0.005705 0.142E-03 15601.2242 + 9 -193.513597 0.128E-02 0.352203 0.128E-01 0.005675 0.130E-03 16888.1376 + 10 -193.513491 0.114E-02 0.351638 0.114E-01 0.005660 0.117E-03 17164.6654 + 11 -193.513714 0.106E-02 0.354490 0.107E-01 0.005672 0.106E-03 17545.5177 + 12 -193.513537 0.981E-03 0.352862 0.991E-02 0.005651 0.991E-04 18256.2985 + 13 -193.513783 0.935E-03 0.355166 0.940E-02 0.005676 0.944E-04 18554.0858 + 14 -193.513934 0.878E-03 0.357426 0.899E-02 0.005686 0.879E-04 19533.6534 + 15 -193.513562 0.894E-03 0.353829 0.908E-02 0.005645 0.910E-04 20286.4240 + 16 -193.513456 0.843E-03 0.352591 0.858E-02 0.005638 0.853E-04 20380.2135 + 17 -193.513414 0.789E-03 0.351961 0.806E-02 0.005638 0.796E-04 20679.6521 + 18 -193.513523 0.751E-03 0.352766 0.763E-02 0.005652 0.764E-04 21360.3382 + 19 -193.513692 0.730E-03 0.354901 0.753E-02 0.005664 0.731E-04 22410.5947 + 20 -193.513480 0.717E-03 0.352673 0.741E-02 0.005643 0.717E-04 23388.1596 + 21 -193.513290 0.708E-03 0.350668 0.733E-02 0.005626 0.704E-04 23583.2614 + 22 -193.513273 0.676E-03 0.350387 0.700E-02 0.005625 0.674E-04 23915.1564 + 23 -193.513156 0.656E-03 0.349168 0.680E-02 0.005613 0.654E-04 24223.7520 + 24 -193.512996 0.648E-03 0.347570 0.670E-02 0.005596 0.649E-04 24572.6423 + 25 -193.513084 0.628E-03 0.348262 0.645E-02 0.005608 0.633E-04 24849.7900 + 26 -193.513074 0.603E-03 0.348040 0.620E-02 0.005607 0.608E-04 25062.1037 + 27 -193.513111 0.581E-03 0.348328 0.597E-02 0.005612 0.587E-04 25969.3137 + 28 -193.513247 0.581E-03 0.349694 0.596E-02 0.005626 0.589E-04 26676.1293 + 29 -193.513192 0.564E-03 0.349099 0.578E-02 0.005620 0.571E-04 27360.7125 + 30 -193.513252 0.553E-03 0.349666 0.565E-02 0.005627 0.564E-04 28054.0271 + 31 -193.513263 0.535E-03 0.349778 0.546E-02 0.005629 0.545E-04 28284.9487 + 32 -193.513335 0.523E-03 0.350411 0.532E-02 0.005636 0.534E-04 29019.8120 + 33 -193.513426 0.515E-03 0.351166 0.520E-02 0.005648 0.529E-04 29402.8543 + 34 -193.513491 0.503E-03 0.351921 0.510E-02 0.005653 0.516E-04 30086.7794 + 35 -193.513405 0.494E-03 0.350812 0.505E-02 0.005648 0.502E-04 30351.5117 + 36 -193.513380 0.481E-03 0.350565 0.491E-02 0.005645 0.489E-04 30663.5569 + 37 -193.513369 0.468E-03 0.350336 0.479E-02 0.005645 0.477E-04 30881.8377 + 38 -193.513357 0.456E-03 0.350306 0.466E-02 0.005643 0.465E-04 31094.3885 + 39 -193.513292 0.449E-03 0.349803 0.456E-02 0.005634 0.461E-04 31384.9587 + 40 -193.513287 0.435E-03 0.349828 0.444E-02 0.005632 0.444E-04 31655.1496 + 41 -193.513288 0.424E-03 0.349975 0.433E-02 0.005631 0.433E-04 32200.5295 + 42 -193.513282 0.414E-03 0.349918 0.422E-02 0.005631 0.423E-04 32856.8259 + 43 -193.513298 0.402E-03 0.349998 0.412E-02 0.005633 0.408E-04 33410.9325 + 44 -193.513298 0.393E-03 0.349932 0.402E-02 0.005634 0.399E-04 33574.0974 + 45 -193.513388 0.394E-03 0.350976 0.407E-02 0.005641 0.397E-04 33875.6509 + 46 -193.513330 0.392E-03 0.350339 0.405E-02 0.005636 0.394E-04 34025.1402 + 47 -193.513251 0.392E-03 0.349526 0.405E-02 0.005628 0.394E-04 34535.6567 + 48 -193.513471 0.443E-03 0.351694 0.452E-02 0.005650 0.448E-04 34771.6764 + 49 -193.513455 0.428E-03 0.351532 0.439E-02 0.005648 0.431E-04 35007.8581 + 50 -193.513443 0.420E-03 0.351363 0.430E-02 0.005648 0.422E-04 35290.6882 + 51 -193.513464 0.412E-03 0.351586 0.422E-02 0.005650 0.414E-04 35523.4045 + 52 -193.513408 0.406E-03 0.350991 0.416E-02 0.005645 0.408E-04 35755.3058 + 53 -193.513372 0.400E-03 0.350714 0.409E-02 0.005640 0.403E-04 35952.7835 + 54 -193.513374 0.392E-03 0.350686 0.402E-02 0.005641 0.396E-04 36273.0395 + 55 -193.513353 0.388E-03 0.350494 0.396E-02 0.005639 0.392E-04 36508.2801 + 56 -193.513308 0.383E-03 0.349977 0.393E-02 0.005634 0.387E-04 36663.2021 + 57 -193.513248 0.381E-03 0.349413 0.390E-02 0.005628 0.386E-04 36748.8854 + 58 -193.513237 0.375E-03 0.349357 0.383E-02 0.005626 0.379E-04 37007.0104 + 59 -193.513217 0.369E-03 0.349190 0.377E-02 0.005624 0.374E-04 37105.9479 + 60 -193.513249 0.364E-03 0.349492 0.372E-02 0.005628 0.369E-04 37300.4909 + 61 -193.513226 0.359E-03 0.349289 0.366E-02 0.005625 0.364E-04 37526.1296 + 62 -193.513202 0.354E-03 0.348999 0.361E-02 0.005623 0.359E-04 37716.8636 + 63 -193.513178 0.349E-03 0.348663 0.357E-02 0.005622 0.353E-04 38000.3971 + 64 -193.513148 0.345E-03 0.348305 0.353E-02 0.005619 0.348E-04 38081.7760 + 65 -193.513092 0.340E-03 0.347745 0.348E-02 0.005613 0.344E-04 38246.1912 + 66 -193.513101 0.335E-03 0.347833 0.343E-02 0.005614 0.339E-04 38251.0205 + 67 -193.513170 0.337E-03 0.348589 0.346E-02 0.005620 0.340E-04 38409.6086 + 68 -193.513153 0.332E-03 0.348408 0.341E-02 0.005619 0.335E-04 38573.3347 + 69 -193.513097 0.332E-03 0.347892 0.340E-02 0.005612 0.336E-04 38770.8291 + 70 -193.513088 0.327E-03 0.347731 0.336E-02 0.005612 0.331E-04 38844.3967 + 71 -193.513064 0.324E-03 0.347495 0.332E-02 0.005610 0.328E-04 39062.9829 + 72 -193.513079 0.319E-03 0.347662 0.328E-02 0.005611 0.323E-04 39105.5444 + 73 -193.513061 0.316E-03 0.347461 0.324E-02 0.005609 0.319E-04 39223.8267 + 74 -193.513084 0.311E-03 0.347687 0.319E-02 0.005612 0.314E-04 39456.6472 + 75 -193.513068 0.307E-03 0.347515 0.315E-02 0.005611 0.310E-04 39577.4887 + 76 -193.513091 0.304E-03 0.347764 0.312E-02 0.005612 0.307E-04 39712.2024 + 77 -193.513124 0.302E-03 0.348206 0.311E-02 0.005615 0.303E-04 39916.7971 + 78 -193.513130 0.298E-03 0.348249 0.307E-02 0.005615 0.299E-04 40112.6289 + 79 -193.513135 0.294E-03 0.348337 0.303E-02 0.005615 0.296E-04 40159.1299 + 80 -193.513125 0.290E-03 0.348209 0.300E-02 0.005615 0.292E-04 40383.5255 + 81 -193.513091 0.289E-03 0.347897 0.298E-02 0.005611 0.291E-04 40496.8724 + 82 -193.513125 0.287E-03 0.348273 0.297E-02 0.005614 0.289E-04 40655.4296 + 83 -193.513123 0.284E-03 0.348278 0.293E-02 0.005614 0.286E-04 40710.0386 + 84 -193.513140 0.282E-03 0.348408 0.291E-02 0.005616 0.285E-04 40909.2906 + 85 -193.513147 0.279E-03 0.348505 0.287E-02 0.005616 0.282E-04 41046.9036 + 86 -193.513169 0.277E-03 0.348757 0.285E-02 0.005618 0.279E-04 41232.6367 + 87 -193.513169 0.273E-03 0.348703 0.282E-02 0.005619 0.276E-04 41436.4888 + 89 -193.513179 0.272E-03 0.348895 0.281E-02 0.005619 0.275E-04 41577.7653 + 90 -193.513163 0.270E-03 0.348820 0.278E-02 0.005616 0.273E-04 41655.1552 + 91 -193.513166 0.267E-03 0.348844 0.274E-02 0.005616 0.270E-04 41878.3023 + 92 -193.513137 0.265E-03 0.348617 0.272E-02 0.005612 0.270E-04 42025.1647 + 93 -193.513141 0.262E-03 0.348621 0.269E-02 0.005613 0.267E-04 42193.1687 + 94 -193.513108 0.261E-03 0.348338 0.268E-02 0.005609 0.265E-04 42258.6061 + 95 -193.513067 0.262E-03 0.347871 0.270E-02 0.005605 0.265E-04 42349.6043 + 96 -193.513096 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0.100E-03 0.352174 0.105E-02 0.005650 0.994E-05 85804.9641 + 685 -193.513507 0.994E-04 0.352261 0.104E-02 0.005651 0.984E-05 85876.9649 + 686 -193.513509 0.993E-04 0.352295 0.104E-02 0.005651 0.983E-05 85910.4121 + 687 -193.513503 0.993E-04 0.352234 0.104E-02 0.005651 0.983E-05 85944.3522 + 688 -193.513508 0.993E-04 0.352294 0.104E-02 0.005651 0.982E-05 85946.6418 + 689 -193.513506 0.992E-04 0.352277 0.104E-02 0.005651 0.981E-05 85990.7550 + 690 -193.513507 0.990E-04 0.352285 0.103E-02 0.005651 0.980E-05 86037.4156 + 691 -193.513504 0.990E-04 0.352251 0.103E-02 0.005650 0.979E-05 86052.7701 + 692 -193.513501 0.989E-04 0.352224 0.103E-02 0.005650 0.978E-05 86055.2779 + 693 -193.513504 0.988E-04 0.352263 0.103E-02 0.005650 0.977E-05 86091.8812 + 694 -193.513497 0.989E-04 0.352197 0.103E-02 0.005650 0.978E-05 86155.4363 + 695 -193.513499 0.987E-04 0.352223 0.103E-02 0.005650 0.977E-05 86192.3955 + 696 -193.513499 0.986E-04 0.352221 0.103E-02 0.005650 0.975E-05 86221.0159 + 697 -193.513497 0.985E-04 0.352197 0.103E-02 0.005649 0.974E-05 86223.1431 + 698 -193.513499 0.984E-04 0.352221 0.103E-02 0.005650 0.973E-05 86268.4304 + 699 -193.513494 0.983E-04 0.352171 0.103E-02 0.005649 0.973E-05 86271.2594 + 700 -193.513495 0.982E-04 0.352173 0.103E-02 0.005649 0.972E-05 86335.4353 + 701 -193.513492 0.981E-04 0.352138 0.102E-02 0.005649 0.971E-05 86381.9543 + 702 -193.513488 0.981E-04 0.352097 0.102E-02 0.005649 0.970E-05 86410.5262 + 704 -193.513496 0.980E-04 0.352185 0.102E-02 0.005650 0.970E-05 86429.3300 + 706 -193.513496 0.977E-04 0.352177 0.102E-02 0.005650 0.967E-05 86484.4772 + 707 -193.513493 0.976E-04 0.352143 0.102E-02 0.005649 0.966E-05 86546.9035 + 708 -193.513487 0.977E-04 0.352077 0.102E-02 0.005649 0.967E-05 86551.6216 + 709 -193.513487 0.976E-04 0.352085 0.102E-02 0.005649 0.965E-05 86629.0863 + 710 -193.513490 0.975E-04 0.352116 0.102E-02 0.005649 0.965E-05 86732.7359 + 711 -193.513488 0.974E-04 0.352099 0.102E-02 0.005649 0.964E-05 86743.1887 + 712 -193.513498 0.977E-04 0.352184 0.102E-02 0.005650 0.968E-05 86754.0174 + 713 -193.513503 0.977E-04 0.352233 0.102E-02 0.005650 0.969E-05 86848.4038 + 714 -193.513503 0.976E-04 0.352226 0.102E-02 0.005650 0.967E-05 86873.4520 + 715 -193.513504 0.975E-04 0.352240 0.102E-02 0.005651 0.966E-05 86923.1793 + 717 -193.513504 0.972E-04 0.352223 0.101E-02 0.005651 0.964E-05 86952.5283 + 718 -193.513502 0.971E-04 0.352205 0.101E-02 0.005651 0.963E-05 87032.6893 + 719 -193.513508 0.972E-04 0.352261 0.101E-02 0.005651 0.964E-05 87125.8376 + 720 -193.513506 0.971E-04 0.352235 0.101E-02 0.005651 0.963E-05 87183.3492 + 721 -193.513505 0.969E-04 0.352226 0.101E-02 0.005651 0.961E-05 87198.6788 + 722 -193.513502 0.968E-04 0.352197 0.101E-02 0.005651 0.960E-05 87241.2374 + 723 -193.513502 0.967E-04 0.352194 0.101E-02 0.005651 0.959E-05 87244.5284 + 724 -193.513504 0.966E-04 0.352221 0.101E-02 0.005651 0.958E-05 87263.1083 + 725 -193.513502 0.965E-04 0.352202 0.101E-02 0.005651 0.956E-05 87299.8816 + 726 -193.513499 0.964E-04 0.352168 0.100E-02 0.005650 0.955E-05 87358.9780 + 727 -193.513508 0.966E-04 0.352263 0.101E-02 0.005651 0.958E-05 87361.7688 + 728 -193.513514 0.967E-04 0.352333 0.101E-02 0.005652 0.958E-05 87382.1708 + 729 -193.513511 0.966E-04 0.352302 0.101E-02 0.005651 0.957E-05 87385.7407 + 730 -193.513506 0.965E-04 0.352247 0.101E-02 0.005651 0.956E-05 87393.9166 + 731 -193.513503 0.965E-04 0.352218 0.101E-02 0.005651 0.955E-05 87429.3368 + 734 -193.513503 0.962E-04 0.352215 0.100E-02 0.005651 0.953E-05 87498.8803 + 735 -193.513502 0.961E-04 0.352204 0.100E-02 0.005651 0.952E-05 87574.1896 + 736 -193.513504 0.960E-04 0.352219 0.100E-02 0.005651 0.951E-05 87591.2107 + 737 -193.513508 0.960E-04 0.352269 0.100E-02 0.005651 0.950E-05 87611.0461 + 738 -193.513508 0.958E-04 0.352268 0.100E-02 0.005651 0.949E-05 87628.4761 + 739 -193.513511 0.957E-04 0.352294 0.999E-03 0.005651 0.948E-05 87685.9230 + 740 -193.513526 0.958E-04 0.352443 0.100E-02 0.005653 0.947E-05 87731.8763 + 744 -193.513527 0.953E-04 0.352452 0.996E-03 0.005653 0.943E-05 87737.0304 + 746 -193.513530 0.951E-04 0.352482 0.993E-03 0.005654 0.941E-05 87747.9651 + 747 -193.513541 0.956E-04 0.352584 0.997E-03 0.005655 0.946E-05 87753.2439 + 748 -193.513540 0.955E-04 0.352570 0.996E-03 0.005655 0.945E-05 87755.1730 + 751 -193.513540 0.953E-04 0.352572 0.994E-03 0.005654 0.943E-05 87756.4588 + 752 -193.513536 0.952E-04 0.352531 0.994E-03 0.005654 0.942E-05 87768.2064 + 755 -193.513528 0.950E-04 0.352449 0.991E-03 0.005653 0.940E-05 87773.9167 + 760 -193.513527 0.944E-04 0.352444 0.986E-03 0.005653 0.935E-05 87780.8452 + 761 -193.513526 0.943E-04 0.352443 0.984E-03 0.005653 0.933E-05 87789.1827 + 762 -193.513524 0.942E-04 0.352418 0.983E-03 0.005653 0.933E-05 87803.5552 + 765 -193.513526 0.940E-04 0.352446 0.981E-03 0.005653 0.930E-05 87807.4753 + 768 -193.513524 0.937E-04 0.352435 0.978E-03 0.005653 0.927E-05 87811.7668 + 769 -193.513527 0.936E-04 0.352472 0.977E-03 0.005653 0.926E-05 87815.4218 + 770 -193.513525 0.935E-04 0.352448 0.976E-03 0.005653 0.925E-05 87835.2865 + 772 -193.513525 0.935E-04 0.352460 0.977E-03 0.005653 0.925E-05 87844.9114 + 775 -193.513525 0.935E-04 0.352462 0.977E-03 0.005653 0.924E-05 87852.9483 + 778 -193.513528 0.932E-04 0.352486 0.973E-03 0.005653 0.921E-05 87854.5249 + 779 -193.513527 0.931E-04 0.352476 0.972E-03 0.005653 0.920E-05 87858.8901 + 780 -193.513524 0.930E-04 0.352432 0.972E-03 0.005653 0.920E-05 87863.0471 + 781 -193.513519 0.930E-04 0.352380 0.972E-03 0.005652 0.919E-05 87865.2772 + 782 -193.513516 0.929E-04 0.352346 0.971E-03 0.005652 0.919E-05 87869.1981 + 785 -193.513518 0.927E-04 0.352364 0.968E-03 0.005652 0.916E-05 87874.5093 + 786 -193.513514 0.926E-04 0.352328 0.967E-03 0.005652 0.915E-05 87879.0515 + 787 -193.513518 0.925E-04 0.352360 0.967E-03 0.005652 0.915E-05 87881.7071 + 789 -193.513516 0.924E-04 0.352341 0.965E-03 0.005652 0.914E-05 87894.9243 + 792 -193.513514 0.921E-04 0.352319 0.962E-03 0.005652 0.910E-05 87898.9871 + 793 -193.513516 0.920E-04 0.352340 0.961E-03 0.005652 0.909E-05 87906.3032 + 796 -193.513516 0.916E-04 0.352343 0.958E-03 0.005652 0.904E-05 87914.2504 + 799 -193.513521 0.914E-04 0.352400 0.956E-03 0.005652 0.902E-05 87932.2691 + 800 -193.513520 0.913E-04 0.352403 0.955E-03 0.005652 0.901E-05 87934.1929 + 801 -193.513519 0.912E-04 0.352388 0.954E-03 0.005652 0.900E-05 87935.4641 + 802 -193.513519 0.911E-04 0.352400 0.952E-03 0.005652 0.899E-05 87941.8969 + 804 -193.513514 0.909E-04 0.352336 0.951E-03 0.005652 0.897E-05 87946.8662 + 805 -193.513519 0.910E-04 0.352385 0.951E-03 0.005652 0.898E-05 87959.9108 + 808 -193.513515 0.907E-04 0.352341 0.948E-03 0.005652 0.895E-05 87972.5904 + 811 -193.513511 0.904E-04 0.352295 0.946E-03 0.005651 0.893E-05 87982.3376 + 817 -193.513508 0.899E-04 0.352275 0.940E-03 0.005651 0.888E-05 87989.9782 + 819 -193.513505 0.898E-04 0.352236 0.939E-03 0.005651 0.887E-05 87991.0436 + 820 -193.513502 0.898E-04 0.352205 0.939E-03 0.005651 0.886E-05 87992.5041 + 821 -193.513503 0.897E-04 0.352212 0.938E-03 0.005651 0.885E-05 88002.7998 + 823 -193.513500 0.895E-04 0.352191 0.935E-03 0.005650 0.883E-05 88009.1816 + 826 -193.513502 0.892E-04 0.352211 0.932E-03 0.005650 0.880E-05 88024.5099 + 832 -193.513501 0.886E-04 0.352202 0.926E-03 0.005650 0.875E-05 88030.0046 + 833 -193.513497 0.886E-04 0.352156 0.927E-03 0.005650 0.874E-05 88032.1827 + 835 -193.513501 0.887E-04 0.352203 0.928E-03 0.005650 0.875E-05 88045.3638 + 837 -193.513501 0.885E-04 0.352201 0.926E-03 0.005650 0.873E-05 88049.4275 + 840 -193.513498 0.882E-04 0.352174 0.923E-03 0.005650 0.870E-05 88068.6995 + 846 -193.513493 0.878E-04 0.352105 0.918E-03 0.005650 0.866E-05 88074.9174 + 851 -193.513512 0.879E-04 0.352286 0.919E-03 0.005652 0.868E-05 88077.9213 + 852 -193.513514 0.878E-04 0.352311 0.918E-03 0.005652 0.867E-05 88083.4068 + 856 -193.513509 0.877E-04 0.352260 0.916E-03 0.005651 0.866E-05 88095.0777 + 857 -193.513511 0.876E-04 0.352276 0.915E-03 0.005652 0.866E-05 88115.9940 + 870 -193.513508 0.865E-04 0.352247 0.904E-03 0.005651 0.855E-05 88121.0981 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.651397338889832E-003 + ------- + +.. >>>>> [ RES MEM : 14.026703 GB ] [ VIRT MEM : 26.623573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152244.255451 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485729 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.026703 GB ] [ VIRT MEM : 26.623573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152244.501094 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485729 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9381148386642891 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.46963680 +# PT2 -0.04387202 0.00008625 +# rPT2 -0.04362548 0.00008576 +# +# E+PT2 -193.51350882 0.00008625 +# E+rPT2 -193.51326228 0.00008576 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.802096190947494E-003 + E = -193.469636796743 + Variance = 0.352257966691913 +/- 9.008863349433581E-004 + PT norm = 7.517577627726788E-002 +/- 5.669902210896342E-005 + PT2 = -4.387202471193780E-002 +/- 8.624870506615374E-005 + rPT2 = -4.362547979153612E-002 +/- 8.576401852011665E-005 + E+PT2 = -193.513508821455 +/- 8.624870506615374E-005 + E+rPT2 = -193.513262276534 +/- 8.576401852011665E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.028713279944 + Vee = 219.318947591971 + Vecp = 0.000000000000000E+000 + T = 193.350112914187 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0491 -193.54551128 + -0.0546 -193.54732183 + -0.0604 -193.54792909 + -0.0671 -193.54697815 + -0.0741 -193.54742688 + -0.0837 -193.54677343 + -0.0959 -193.54620614 + =========== =================== + +* Number of unique alpha determinants 976663 +* Number of unique beta determinants 976746 + +.. >>>>> [ RES MEM : 12.948303 GB ] [ VIRT MEM : 27.515862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152474.628708 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.50201888009906 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4696367967 0.002802 0.119E-02 + 1 -193.4785428743 0.002629 0.142E-03 + 2 -193.4787766825 0.002741 0.140E-04 + 3 -193.4788106124 0.002778 0.118E-05 + 4 -193.4788171172 0.002777 0.313E-06 + 5 -193.4788191525 0.002768 0.105E-06 + 6 -193.4788198147 0.002762 0.323E-07 + 7 -193.4788200124 0.002760 0.906E-08 + 8 -193.4788200628 0.002758 0.223E-08 + 9 -193.4788200743 0.002757 0.520E-09 + 10 -193.4788200769 0.002756 0.123E-09 + 11 -193.4788200776 0.002756 0.341E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.685863 GB ] [ VIRT MEM : 55.585270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154831.164702 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.717056 GB ] [ VIRT MEM : 27.225876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154833.329493 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -193.4788200775876 +* S^2 of state 1 0.2755864434443380E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.708752 GB ] [ VIRT MEM : 27.225876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154971.435231 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971460 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.001869 GB ] [ VIRT MEM : 24.558903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154978.315609 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971460 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4788200775876 + +.. >>>>> [ RES MEM : 15.186451 GB ] [ VIRT MEM : 27.918114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154989.411596 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971460 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.186451 GB ] [ VIRT MEM : 27.918114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154989.850918 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971460 +* pt2_n_tasks_max 638 +* Number of tasks 21724307 +* Number of fragmented tasks 19645 +* Number of threads for PT2 128 +* Memory (Gb) 43.89160662218929 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.515543 0.178E-02 0.295980 0.186E-01 0.004710 0.178E-03 1350.6286 + 4 -193.517605 0.256E-02 0.316770 0.260E-01 0.004919 0.259E-03 1625.0893 + 5 -193.518091 0.200E-02 0.321121 0.202E-01 0.004972 0.204E-03 1845.7860 + 6 -193.518149 0.161E-02 0.322350 0.163E-01 0.004968 0.164E-03 2080.7633 + 7 -193.518352 0.137E-02 0.324935 0.139E-01 0.004985 0.138E-03 2257.3374 + 8 -193.518008 0.123E-02 0.320651 0.128E-01 0.004959 0.122E-03 2495.6817 + 9 -193.517804 0.109E-02 0.318796 0.113E-01 0.004937 0.108E-03 2726.9738 + 10 -193.518009 0.996E-03 0.320868 0.103E-01 0.004958 0.991E-04 2767.8508 + 11 -193.517894 0.906E-03 0.320266 0.933E-02 0.004940 0.913E-04 2841.7245 + 12 -193.517471 0.925E-03 0.315958 0.952E-02 0.004896 0.933E-04 2980.0322 + 13 -193.517481 0.849E-03 0.316074 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-193.517454 0.808E-04 0.316816 0.852E-03 0.004885 0.792E-05 17379.9949 + 1142 -193.517452 0.808E-04 0.316793 0.852E-03 0.004885 0.791E-05 17389.6818 + 1149 -193.517453 0.806E-04 0.316804 0.850E-03 0.004885 0.790E-05 17424.7589 + 1152 -193.517453 0.805E-04 0.316799 0.849E-03 0.004885 0.788E-05 17441.3534 + 1153 -193.517460 0.807E-04 0.316860 0.851E-03 0.004886 0.792E-05 17442.9568 + 1155 -193.517458 0.806E-04 0.316844 0.849E-03 0.004886 0.791E-05 17455.0520 + 1159 -193.517456 0.804E-04 0.316818 0.847E-03 0.004885 0.788E-05 17466.3288 + 1162 -193.517449 0.803E-04 0.316751 0.846E-03 0.004885 0.787E-05 17489.1644 + 1167 -193.517447 0.800E-04 0.316722 0.843E-03 0.004885 0.785E-05 17513.2508 + 1171 -193.517455 0.799E-04 0.316808 0.841E-03 0.004885 0.783E-05 17529.7065 + 1175 -193.517446 0.797E-04 0.316717 0.840E-03 0.004885 0.782E-05 17535.3067 + 1176 -193.517450 0.798E-04 0.316770 0.841E-03 0.004885 0.782E-05 17539.3494 + 1178 -193.517449 0.797E-04 0.316757 0.840E-03 0.004885 0.781E-05 17550.9031 + 1179 -193.517449 0.796E-04 0.316769 0.839E-03 0.004885 0.780E-05 17563.8022 + 1185 -193.517452 0.793E-04 0.316796 0.836E-03 0.004885 0.777E-05 17573.8865 + 1190 -193.517462 0.793E-04 0.316903 0.836E-03 0.004886 0.777E-05 17600.0244 + 1192 -193.517456 0.793E-04 0.316829 0.836E-03 0.004885 0.777E-05 17612.8994 + 1193 -193.517459 0.793E-04 0.316870 0.836E-03 0.004886 0.777E-05 17622.1350 + 1194 -193.517458 0.792E-04 0.316855 0.836E-03 0.004885 0.776E-05 17634.9484 + 1197 -193.517460 0.791E-04 0.316879 0.834E-03 0.004886 0.775E-05 17638.4078 + 1201 -193.517461 0.791E-04 0.316898 0.834E-03 0.004886 0.774E-05 17653.0499 + 1203 -193.517463 0.790E-04 0.316911 0.833E-03 0.004886 0.773E-05 17661.1151 + 1207 -193.517465 0.787E-04 0.316946 0.830E-03 0.004886 0.771E-05 17662.9166 + 1209 -193.517470 0.787E-04 0.316994 0.830E-03 0.004886 0.770E-05 17685.3747 + 1215 -193.517480 0.786E-04 0.317105 0.828E-03 0.004887 0.770E-05 17702.5546 + 1216 -193.517476 0.786E-04 0.317062 0.829E-03 0.004887 0.770E-05 17707.9082 + 1217 -193.517474 0.786E-04 0.317034 0.828E-03 0.004887 0.770E-05 17721.4733 + 1219 -193.517472 0.785E-04 0.317011 0.827E-03 0.004887 0.769E-05 17735.0091 + 1225 -193.517468 0.781E-04 0.316968 0.824E-03 0.004886 0.765E-05 17737.6307 + 1226 -193.517468 0.781E-04 0.316968 0.823E-03 0.004886 0.765E-05 17757.7822 + 1231 -193.517472 0.780E-04 0.317006 0.822E-03 0.004887 0.764E-05 17772.0982 + 1235 -193.517469 0.778E-04 0.316985 0.821E-03 0.004886 0.762E-05 17789.0873 + 1236 -193.517471 0.778E-04 0.317003 0.820E-03 0.004887 0.762E-05 17799.2542 + 1239 -193.517469 0.776E-04 0.316991 0.819E-03 0.004886 0.760E-05 17808.3288 + 1242 -193.517467 0.776E-04 0.316965 0.818E-03 0.004886 0.760E-05 17831.7751 + 1246 -193.517468 0.774E-04 0.316978 0.816E-03 0.004886 0.758E-05 17845.6804 + 1251 -193.517466 0.771E-04 0.316961 0.813E-03 0.004886 0.755E-05 17858.8048 + 1252 -193.517469 0.771E-04 0.316983 0.813E-03 0.004886 0.755E-05 17902.2456 + 1267 -193.517455 0.766E-04 0.316830 0.808E-03 0.004885 0.750E-05 17906.9488 + 1269 -193.517452 0.765E-04 0.316804 0.806E-03 0.004885 0.749E-05 17908.1308 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.885014253585857E-003 + ------- + +.. >>>>> [ RES MEM : 19.591316 GB ] [ VIRT MEM : 33.394459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172973.206227 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971460 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.591316 GB ] [ VIRT MEM : 33.394459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172973.700161 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971460 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9457691460737029 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.47882008 +# PT2 -0.03863462 0.00007640 +# rPT2 -0.03844681 0.00007603 +# +# E+PT2 -193.51745470 0.00007640 +# E+rPT2 -193.51726688 0.00007603 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.755864434443380E-003 + E = -193.478820077588 + Variance = 0.316828324504429 +/- 8.054564929118871E-004 + PT norm = 6.989287698747175E-002 +/- 5.354396306686002E-005 + PT2 = -3.863461974692667E-002 +/- 7.639963815152186E-005 + rPT2 = -3.844680654893028E-002 +/- 7.602823911974686E-005 + E+PT2 = -193.517454697335 +/- 7.639963815152186E-005 + E+rPT2 = -193.517266884137 +/- 7.602823911974686E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.039920298941 + Vee = 219.301111899047 + Vecp = 0.000000000000000E+000 + T = 193.369972345263 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0436 -193.54699735 + -0.0491 -193.54628573 + -0.0546 -193.54703363 + -0.0604 -193.54750305 + -0.0671 -193.54696901 + -0.0741 -193.54729557 + -0.0837 -193.54683062 + =========== =================== + +* Number of unique alpha determinants 1657052 +* Number of unique beta determinants 1656979 + +.. >>>>> [ RES MEM : 24.155888 GB ] [ VIRT MEM : 41.195267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174054.309598 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.44790019467473 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4788200776 0.002756 0.111E-02 + 1 -193.4873401980 0.002525 0.118E-03 + 2 -193.4875651073 0.002635 0.133E-04 + 3 -193.4875949585 0.002665 0.111E-05 + 4 -193.4876006636 0.002663 0.238E-06 + 5 -193.4876021530 0.002655 0.726E-07 + 6 -193.4876025842 0.002649 0.222E-07 + 7 -193.4876027164 0.002645 0.710E-08 + 8 -193.4876027576 0.002642 0.219E-08 + 9 -193.4876027703 0.002641 0.665E-09 + 10 -193.4876027742 0.002639 0.204E-09 + 11 -193.4876027755 0.002639 0.688E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 69.793720 GB ] [ VIRT MEM : 97.563221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183209.879834 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.856163 GB ] [ VIRT MEM : 40.844452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183214.039653 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -193.4876027755040 +* S^2 of state 1 0.2638622110067382E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.847538 GB ] [ VIRT MEM : 40.844452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183475.261829 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942951 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.121181 GB ] [ VIRT MEM : 35.535309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183490.507469 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942951 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4876027755040 + +.. >>>>> [ RES MEM : 28.465637 GB ] [ VIRT MEM : 42.269691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183514.997997 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942951 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.465637 GB ] [ VIRT MEM : 42.269691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183515.973263 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942951 +* pt2_n_tasks_max 638 +* Number of tasks 42731099 +* Number of fragmented tasks 20886 +* Number of threads for PT2 128 +* Memory (Gb) 46.17832437071949 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.522863 0.723E-03 0.299650 0.122E-01 0.004333 0.473E-04 2671.7143 + 4 -193.522998 0.506E-03 0.301961 0.860E-02 0.004337 0.317E-04 3229.2022 + 5 -193.523578 0.732E-03 0.309167 0.101E-01 0.004379 0.513E-04 3657.1766 + 6 -193.523569 0.592E-03 0.307874 0.825E-02 0.004390 0.435E-04 4137.3622 + 7 -193.523775 0.540E-03 0.311775 0.802E-02 0.004394 0.367E-04 4484.9106 + 8 -193.523204 0.754E-03 0.305285 0.968E-02 0.004344 0.599E-04 4960.6539 + 9 -193.522523 0.969E-03 0.298127 0.113E-01 0.004277 0.872E-04 5435.7368 + 10 -193.522390 0.875E-03 0.296319 0.102E-01 0.004266 0.786E-04 5539.3799 + 11 -193.522548 0.805E-03 0.297417 0.930E-02 0.004287 0.740E-04 5584.7717 + 12 -193.522400 0.750E-03 0.295448 0.871E-02 0.004276 0.684E-04 5882.8440 + 13 -193.522921 0.870E-03 0.300738 0.965E-02 0.004330 0.832E-04 5999.3879 + 14 -193.522511 0.906E-03 0.296619 0.986E-02 0.004288 0.878E-04 6318.5927 + 15 -193.522407 0.849E-03 0.295201 0.928E-02 0.004282 0.819E-04 6597.3276 + 16 -193.522217 0.818E-03 0.293078 0.894E-02 0.004264 0.789E-04 6638.4768 + 17 -193.522188 0.768E-03 0.292223 0.844E-02 0.004266 0.740E-04 6719.6083 + 18 -193.522059 0.735E-03 0.290984 0.805E-02 0.004251 0.713E-04 6920.0149 + 19 -193.522064 0.695E-03 0.291376 0.762E-02 0.004249 0.675E-04 7275.7518 + 20 -193.522188 0.671E-03 0.292564 0.732E-02 0.004262 0.653E-04 7634.8346 + 21 -193.522174 0.638E-03 0.292247 0.697E-02 0.004262 0.621E-04 7669.6752 + 22 -193.522132 0.610E-03 0.291807 0.666E-02 0.004258 0.594E-04 7805.2677 + 23 -193.522084 0.585E-03 0.291170 0.639E-02 0.004255 0.568E-04 7861.6221 + 24 -193.521886 0.594E-03 0.289046 0.648E-02 0.004236 0.576E-04 8044.2508 + 25 -193.521716 0.592E-03 0.287275 0.645E-02 0.004220 0.574E-04 8155.1207 + 26 -193.521688 0.569E-03 0.286906 0.620E-02 0.004218 0.551E-04 8228.4666 + 27 -193.521520 0.573E-03 0.285153 0.622E-02 0.004202 0.556E-04 8541.0401 + 28 -193.521497 0.553E-03 0.284745 0.602E-02 0.004202 0.536E-04 8804.8440 + 29 -193.521471 0.535E-03 0.284434 0.582E-02 0.004200 0.517E-04 9049.1121 + 30 -193.521520 0.518E-03 0.285277 0.568E-02 0.004201 0.498E-04 9358.3414 + 31 -193.521426 0.510E-03 0.284054 0.563E-02 0.004194 0.486E-04 9440.6964 + 32 -193.521322 0.504E-03 0.283244 0.551E-02 0.004182 0.487E-04 9636.7284 + 33 -193.521292 0.490E-03 0.282777 0.536E-02 0.004181 0.472E-04 9727.1322 + 34 -193.521256 0.477E-03 0.282483 0.521E-02 0.004177 0.461E-04 10011.1373 + 35 -193.521237 0.463E-03 0.282266 0.506E-02 0.004174 0.448E-04 10093.3462 + 36 -193.521275 0.451E-03 0.282554 0.492E-02 0.004179 0.439E-04 10183.1807 + 37 -193.521247 0.440E-03 0.282345 0.478E-02 0.004175 0.428E-04 10327.6044 + 38 -193.521128 0.444E-03 0.281178 0.480E-02 0.004162 0.435E-04 10346.1546 + 39 -193.521125 0.432E-03 0.280994 0.467E-02 0.004164 0.424E-04 10437.3683 + 40 -193.521211 0.430E-03 0.282262 0.473E-02 0.004169 0.416E-04 10506.8879 + 41 -193.521185 0.420E-03 0.282032 0.462E-02 0.004166 0.407E-04 10719.0028 + 42 -193.521127 0.414E-03 0.281487 0.454E-02 0.004159 0.402E-04 10884.8128 + 43 -193.521178 0.407E-03 0.282104 0.447E-02 0.004164 0.395E-04 11128.1284 + 44 -193.521186 0.398E-03 0.282226 0.437E-02 0.004164 0.386E-04 11153.2629 + 45 -193.521262 0.396E-03 0.282967 0.434E-02 0.004172 0.386E-04 11261.8006 + 46 -193.521273 0.388E-03 0.283026 0.424E-02 0.004174 0.379E-04 11277.8899 + 47 -193.521225 0.383E-03 0.282570 0.417E-02 0.004168 0.375E-04 11486.8888 + 48 -193.521309 0.380E-03 0.283374 0.413E-02 0.004176 0.373E-04 11557.9396 + 49 -193.521307 0.372E-03 0.283362 0.405E-02 0.004176 0.365E-04 11622.1648 + 50 -193.521316 0.365E-03 0.283493 0.397E-02 0.004176 0.358E-04 11739.9297 + 51 -193.521268 0.360E-03 0.282910 0.393E-02 0.004172 0.350E-04 11818.0788 + 52 -193.521226 0.355E-03 0.282480 0.388E-02 0.004168 0.345E-04 11942.7503 + 53 -193.521226 0.348E-03 0.282568 0.380E-02 0.004167 0.339E-04 11959.2209 + 54 -193.521163 0.348E-03 0.281885 0.380E-02 0.004161 0.339E-04 12070.0415 + 55 -193.521162 0.342E-03 0.281849 0.373E-02 0.004162 0.332E-04 12147.4917 + 56 -193.521185 0.336E-03 0.281947 0.366E-02 0.004165 0.329E-04 12192.9698 + 57 -193.521122 0.336E-03 0.281299 0.366E-02 0.004159 0.328E-04 12213.3252 + 58 -193.521083 0.333E-03 0.280838 0.362E-02 0.004156 0.324E-04 12317.4584 + 60 -193.520993 0.328E-03 0.279823 0.357E-02 0.004148 0.318E-04 12388.9385 + 61 -193.520985 0.322E-03 0.279618 0.352E-02 0.004148 0.313E-04 12454.7334 + 62 -193.521090 0.334E-03 0.280822 0.367E-02 0.004157 0.321E-04 12560.6195 + 63 -193.521169 0.337E-03 0.281811 0.374E-02 0.004163 0.320E-04 12652.5978 + 64 -193.521170 0.332E-03 0.281891 0.368E-02 0.004163 0.315E-04 12700.5689 + 65 -193.521117 0.331E-03 0.281322 0.367E-02 0.004157 0.315E-04 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0.281540 0.736E-03 0.004159 0.678E-05 39119.1242 + 1691 -193.521148 0.695E-04 0.281531 0.735E-03 0.004159 0.678E-05 39133.3660 + 1693 -193.521149 0.695E-04 0.281550 0.735E-03 0.004159 0.678E-05 39150.8079 + 1695 -193.521148 0.694E-04 0.281534 0.735E-03 0.004159 0.678E-05 39166.5264 + 1697 -193.521146 0.694E-04 0.281519 0.735E-03 0.004159 0.677E-05 39172.7603 + 1700 -193.521148 0.694E-04 0.281551 0.735E-03 0.004159 0.677E-05 39207.3633 + 1702 -193.521145 0.693E-04 0.281524 0.734E-03 0.004159 0.676E-05 39213.0037 + 1706 -193.521143 0.689E-04 0.281493 0.729E-03 0.004159 0.672E-05 39228.0080 + 1709 -193.521141 0.688E-04 0.281473 0.728E-03 0.004158 0.671E-05 39249.7741 + 1715 -193.521137 0.686E-04 0.281428 0.726E-03 0.004158 0.669E-05 39287.0752 + 1718 -193.521135 0.685E-04 0.281414 0.726E-03 0.004158 0.668E-05 39304.7051 + 1720 -193.521137 0.685E-04 0.281435 0.725E-03 0.004158 0.668E-05 39317.1824 + 1723 -193.521134 0.684E-04 0.281398 0.724E-03 0.004158 0.667E-05 39342.9794 + 1727 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39624.2217 + 1772 -193.521150 0.676E-04 0.281588 0.716E-03 0.004159 0.659E-05 39643.9867 + 1773 -193.521148 0.676E-04 0.281569 0.716E-03 0.004159 0.659E-05 39660.1644 + 1775 -193.521149 0.675E-04 0.281584 0.715E-03 0.004159 0.658E-05 39661.2031 + 1779 -193.521147 0.674E-04 0.281559 0.714E-03 0.004159 0.657E-05 39676.8050 + 1781 -193.521146 0.673E-04 0.281550 0.713E-03 0.004159 0.657E-05 39682.3231 + 1786 -193.521151 0.673E-04 0.281605 0.712E-03 0.004159 0.656E-05 39720.7401 + 1787 -193.521148 0.673E-04 0.281573 0.713E-03 0.004159 0.656E-05 39735.2454 + 1789 -193.521152 0.673E-04 0.281612 0.713E-03 0.004159 0.656E-05 39737.7503 + 1792 -193.521154 0.672E-04 0.281634 0.712E-03 0.004159 0.656E-05 39753.2649 + 1793 -193.521154 0.672E-04 0.281632 0.712E-03 0.004159 0.655E-05 39758.3848 + 1798 -193.521157 0.671E-04 0.281662 0.710E-03 0.004160 0.654E-05 39802.8524 + 1799 -193.521158 0.670E-04 0.281668 0.710E-03 0.004160 0.654E-05 39893.4039 + 1826 -193.521152 0.664E-04 0.281616 0.703E-03 0.004159 0.648E-05 39902.7696 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.159137009707714E-003 + ------- + +.. >>>>> [ RES MEM : 27.957474 GB ] [ VIRT MEM : 43.782513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223713.120496 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942951 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.957474 GB ] [ VIRT MEM : 43.782513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223714.075741 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942951 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9531217540716834 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.48760278 +# PT2 -0.03354874 0.00006630 +# rPT2 -0.03340979 0.00006602 +# +# E+PT2 -193.52115152 0.00006630 +# E+rPT2 -193.52101256 0.00006602 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.638622110067382E-003 + E = -193.487602775504 + Variance = 0.281604072104084 +/- 7.019505437146352E-004 + PT norm = 6.449137159114941E-002 +/- 5.015003242217761E-005 + PT2 = -3.354874316907255E-002 +/- 6.629794095205780E-005 + rPT2 = -3.340978728628371E-002 +/- 6.602334083170013E-005 + E+PT2 = -193.521151518673 +/- 6.629794095205780E-005 + E+rPT2 = -193.521012562790 +/- 6.602334083170013E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.049409696955 + Vee = 219.283641693648 + Vecp = 0.000000000000000E+000 + T = 193.388149250760 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0384 -193.54585708 + -0.0436 -193.54638727 + -0.0491 -193.54621073 + -0.0546 -193.54670169 + -0.0604 -193.54710007 + -0.0671 -193.54681148 + -0.0741 -193.54708636 + =========== =================== + +* Number of unique alpha determinants 2862414 +* Number of unique beta determinants 2862385 + +.. >>>>> [ RES MEM : 46.046925 GB ] [ VIRT MEM : 67.245857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228382.320862 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.5247658155859 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4876027755 0.002639 0.103E-02 + 1 -193.4956118511 0.002329 0.117E-03 diff --git a/output/cyclopentadiene.nofci.out b/output/cyclopentadiene.nofci.out new file mode 100644 index 0000000..87529df --- /dev/null +++ b/output/cyclopentadiene.nofci.out @@ -0,0 +1,6428 @@ +Master : irene5816 +Slaves : irene5820,irene5824,irene5818,irene5817,irene5823,irene5822,irene5819,irene5821,irene5825 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform cyclopentadiene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 12:32:32 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : cyclopentadiene + + +Task server running : tcp://10.131.13.17:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000274 s ] [ CPU TIME: 0.032666 s ] <<<<< .. + +* mo_num 100 + MO map initialized: 12753775 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065154 s ] [ CPU TIME: 0.308258 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071323 s ] [ CPU TIME: 1.090228 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073572 s ] [ CPU TIME: 1.375905 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087709 s ] [ CPU TIME: 3.171622 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093483 s ] [ CPU TIME: 3.897365 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094531 s ] [ CPU TIME: 4.031223 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095623 s ] [ CPU TIME: 4.169731 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102162 s ] [ CPU TIME: 4.953769 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016979 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107481 s ] [ CPU TIME: 5.609953 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114266 s ] [ CPU TIME: 6.412873 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115694 s ] [ CPU TIME: 6.595234 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120443 s ] [ CPU TIME: 7.190772 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197448 s ] [ CPU TIME: 13.098040 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199974 s ] [ CPU TIME: 13.421552 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205056 s ] [ CPU TIME: 14.069311 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.209147 s ] [ CPU TIME: 14.589505 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213607 s ] [ CPU TIME: 15.156923 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0783 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10511221 + cpu time : 270.292864000000 s + wall time : 2.75796794891357 s ( x 98.0043528448090 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.174686 GB ] [ VIRT MEM : 8.963657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.847612 s ] [ CPU TIME: 273.529114 s ] <<<<< .. + + Read mo_coef + Buffers : 34.28730 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.957809 GB ] [ VIRT MEM : 11.977966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.933614 s ] [ CPU TIME: 281.722196 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.957809 GB ] [ VIRT MEM : 11.977966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.934718 s ] [ CPU TIME: 281.866031 s ] <<<<< .. + + 39.04762 % in 2.70568680763245 s 142.138191223145 MB + Molecular integrals provided: + Size of MO map 210.954776763916 MB + Number of MO integrals: 9795425 + cpu time : 392.963994000000 s + wall time : 4.45966506004333 s ( x 88.1151361614097 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.067356 GB ] [ VIRT MEM : 9.984085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.580429 s ] [ CPU TIME: 690.280740 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.067356 GB ] [ VIRT MEM : 9.984085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.595477 s ] [ CPU TIME: 690.281422 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.067356 GB ] [ VIRT MEM : 9.984085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.616505 s ] [ CPU TIME: 690.282241 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.067356 GB ] [ VIRT MEM : 9.984085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.617501 s ] [ CPU TIME: 690.282494 s ] <<<<< .. + +* Dimension of the psi arrays 1310720 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.106472 GB ] [ VIRT MEM : 10.027058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.644228 s ] [ CPU TIME: 690.307776 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.116283 GB ] [ VIRT MEM : 10.037804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.662724 s ] [ CPU TIME: 690.311297 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.116283 GB ] [ VIRT MEM : 10.037804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.663689 s ] [ CPU TIME: 690.311560 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.991226 GB ] [ VIRT MEM : 12.162094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.884095 s ] [ CPU TIME: 718.083711 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.991226 GB ] [ VIRT MEM : 12.162094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.885022 s ] [ CPU TIME: 718.178571 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.991226 GB ] [ VIRT MEM : 12.162094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.897789 s ] [ CPU TIME: 719.443554 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.999466 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.990614 s ] [ CPU TIME: 731.069548 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.999466 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.091023 s ] [ CPU TIME: 743.852422 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.999466 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.146756 s ] [ CPU TIME: 750.932108 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.999466 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.178935 s ] [ CPU TIME: 755.049058 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.999619 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.179998 s ] [ CPU TIME: 755.184975 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.999619 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.180248 s ] [ CPU TIME: 755.218802 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900159770432 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.999619 GB ] [ VIRT MEM : 12.222202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.181325 s ] [ CPU TIME: 755.354207 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.072952 GB ] [ VIRT MEM : 12.302307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.222356 s ] [ CPU TIME: 760.586639 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.302441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.300129 s ] [ CPU TIME: 770.454495 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.310900 s ] [ CPU TIME: 771.821666 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.455079 s ] [ CPU TIME: 790.133753 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.456689 s ] [ CPU TIME: 790.339217 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.485067 s ] [ CPU TIME: 793.943359 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.491922 s ] [ CPU TIME: 794.317748 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.492691 s ] [ CPU TIME: 794.318007 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.493501 s ] [ CPU TIME: 794.318393 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.494229 s ] [ CPU TIME: 794.318647 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.073135 GB ] [ VIRT MEM : 12.345413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.499951 s ] [ CPU TIME: 794.318887 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.098038 GB ] [ VIRT MEM : 12.368896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.518448 s ] [ CPU TIME: 796.624065 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.098038 GB ] [ VIRT MEM : 12.368896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.525691 s ] [ CPU TIME: 797.544291 s ] <<<<< .. + +* Energy of state 1 -192.8060210582399 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.098251 GB ] [ VIRT MEM : 12.369083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.726087 s ] [ CPU TIME: 823.005208 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.098251 GB ] [ VIRT MEM : 12.369083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.811598 s ] [ CPU TIME: 833.869293 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.098251 GB ] [ VIRT MEM : 12.369087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.816193 s ] [ CPU TIME: 834.452917 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.098251 GB ] [ VIRT MEM : 12.369087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.819961 s ] [ CPU TIME: 834.931108 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.099468 GB ] [ VIRT MEM : 12.508759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.820595 s ] [ CPU TIME: 835.013245 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.099693 GB ] [ VIRT MEM : 12.573315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.823842 s ] [ CPU TIME: 835.425852 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8060210582399 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 95 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101349 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.919412 s ] [ CPU TIME: 845.861720 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101498 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.098973 s ] [ CPU TIME: 867.703085 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101498 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.099649 s ] [ CPU TIME: 867.703341 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101498 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.100450 s ] [ CPU TIME: 867.703598 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.101498 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.112265 s ] [ CPU TIME: 867.703835 s ] <<<<< .. + + Overlap of perturbed states: + 0.479841153352696 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3779190438521269E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.80602106 +# PT2 -0.90352870 0.00000000 +# rPT2 -0.61055790 0.00000000 +# +# E+PT2 -193.70954976 0.00000000 +# E+rPT2 -193.41657895 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.806021058240 + Variance = 2.08803285376132 +/- 0.000000000000000E+000 + PT norm = 0.692705675848478 +/- 0.000000000000000E+000 + PT2 = -0.903528701543190 +/- 0.000000000000000E+000 + rPT2 = -0.610557896363522 +/- 0.000000000000000E+000 + E+PT2 = -193.709549759783 +/- 0.000000000000000E+000 + E+rPT2 = -193.416578954603 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.102028 GB ] [ VIRT MEM : 12.627037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.434961 s ] [ CPU TIME: 868.033733 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 = 156.890015977043 + Ven = -762.854570839094 + Vee = 220.355238214429 + Vecp = 0.000000000000000E+000 + T = 192.803295589382 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111374 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.504773 s ] [ CPU TIME: 876.803235 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111378 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.509762 s ] [ CPU TIME: 877.435816 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111378 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.514939 s ] [ CPU TIME: 878.084982 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111385 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.546494 s ] [ CPU TIME: 882.074219 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.112038 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.598060 s ] [ CPU TIME: 888.660819 s ] <<<<< .. + +* Energy of state 1 -192.8417258127453 +* S^2 of state 1 0.5561366815757787E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.112278 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.756907 s ] [ CPU TIME: 908.850113 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 2.112278 GB ] [ VIRT MEM : 12.650520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.757372 s ] [ CPU TIME: 908.914981 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8417258127453 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.373091972467067 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5338880407128154E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.84172581 +# PT2 -0.81329088 0.00000000 +# rPT2 -0.59230620 0.00000000 +# +# E+PT2 -193.65501670 0.00000000 +# E+rPT2 -193.43403201 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 5.561366815757787E-002 + E = -192.841725812745 + Variance = 2.02097367846421 +/- 0.000000000000000E+000 + PT norm = 0.610812551006499 +/- 0.000000000000000E+000 + PT2 = -0.813290882356728 +/- 0.000000000000000E+000 + rPT2 = -0.592306195553287 +/- 0.000000000000000E+000 + E+PT2 = -193.655016695102 +/- 0.000000000000000E+000 + E+rPT2 = -193.434032008299 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.956675713105 + Vee = 220.339799045645 + Vecp = 0.000000000000000E+000 + T = 192.885134877671 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6106 -194.00042042 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.177204 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.550120 s ] [ CPU TIME: 988.553078 s ] <<<<< .. + +* Energy of state 1 -192.8612909321263 +* S^2 of state 1 0.6044079834459628E-01 +Starting slaves +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.177284 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.675277 s ] [ CPU TIME: 1004.453105 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 2.177284 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.676186 s ] [ CPU TIME: 1004.571900 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8612909321263 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.341577912707236 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8405034011958619E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.86129093 +# PT2 -0.77443934 0.00000000 +# rPT2 -0.57726005 0.00000000 +# +# E+PT2 -193.63573027 0.00000000 +# E+rPT2 -193.43855098 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 6.044079834459628E-002 + E = -192.861290932126 + Variance = 1.97789289904701 +/- 0.000000000000000E+000 + PT norm = 0.584446672252684 +/- 0.000000000000000E+000 + PT2 = -0.774439336446533 +/- 0.000000000000000E+000 + rPT2 = -0.577260052592662 +/- 0.000000000000000E+000 + E+PT2 = -193.635730268573 +/- 0.000000000000000E+000 + E+rPT2 = -193.438550984719 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.983366685207 + Vee = 220.320021112833 + Vecp = 0.000000000000000E+000 + T = 192.912038663204 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5923 -193.61192595 + -0.6106 -193.82743460 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.178516 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.410532 s ] [ CPU TIME: 1077.816259 s ] <<<<< .. + +* Energy of state 1 -192.8739143818311 +* S^2 of state 1 0.1003209988873342E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.178600 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.229025 s ] [ CPU TIME: 1154.288279 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + +.. >>>>> [ RES MEM : 2.178600 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.229893 s ] [ CPU TIME: 1154.402290 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8739143818311 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.321398456546301 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1035454908795886 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.87391438 +# PT2 -0.75041054 0.00000000 +# rPT2 -0.56789119 0.00000000 +# +# E+PT2 -193.62432492 0.00000000 +# E+rPT2 -193.44180557 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.003209988873342E-002 + E = -192.873914381831 + Variance = 1.95296311738726 +/- 0.000000000000000E+000 + PT norm = 0.566920150061983 +/- 0.000000000000000E+000 + PT2 = -0.750410537379854 +/- 0.000000000000000E+000 + rPT2 = -0.567891186539735 +/- 0.000000000000000E+000 + E+PT2 = -193.624324919211 +/- 0.000000000000000E+000 + E+rPT2 = -193.441805568371 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.002184410538 + Vee = 220.308924905684 + Vecp = 0.000000000000000E+000 + T = 192.929329145980 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5773 -193.63908124 + -0.5923 -193.62154634 + -0.6106 -193.77245700 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.181576 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.276740 s ] [ CPU TIME: 1256.046726 s ] <<<<< .. + +* Energy of state 1 -192.8862935516790 +* S^2 of state 1 0.1057498374677902E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.181629 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.706357 s ] [ CPU TIME: 1286.935799 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 2.181629 GB ] [ VIRT MEM : 12.718693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.707119 s ] [ CPU TIME: 1287.038997 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8862935516790 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.305642423004692 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1226319364450299 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.88629355 +# PT2 -0.72836824 0.00000000 +# rPT2 -0.55786196 0.00000000 +# +# E+PT2 -193.61466179 0.00000000 +# E+rPT2 -193.44415551 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.057498374677902E-002 + E = -192.886293551679 + Variance = 1.92430949647949 +/- 0.000000000000000E+000 + PT norm = 0.552849367372969 +/- 0.000000000000000E+000 + PT2 = -0.728368239429576 +/- 0.000000000000000E+000 + rPT2 = -0.557861958677302 +/- 0.000000000000000E+000 + E+PT2 = -193.614661791109 +/- 0.000000000000000E+000 + E+rPT2 = -193.444155510356 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.005231719974 + Vee = 220.289519764848 + Vecp = 0.000000000000000E+000 + T = 192.939402426404 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5679 -193.57486779 + -0.5773 -193.60515275 + -0.5923 -193.61116031 + -0.6106 -193.72848557 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.183830 GB ] [ VIRT MEM : 12.718834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.632344 s ] [ CPU TIME: 1381.412444 s ] <<<<< .. + +* Energy of state 1 -192.9036014701752 +* S^2 of state 1 0.1947856530745795E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.183861 GB ] [ VIRT MEM : 12.718834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.066913 s ] [ CPU TIME: 1433.600021 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 35 +* Number of unique alpha determinants 35 + +.. >>>>> [ RES MEM : 2.183861 GB ] [ VIRT MEM : 12.718834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.067526 s ] [ CPU TIME: 1433.660378 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9036014701752 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.287171745353071 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1491840926913243 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.90360147 +# PT2 -0.69945376 0.00000000 +# rPT2 -0.54340360 0.00000000 +# +# E+PT2 -193.60305523 0.00000000 +# E+rPT2 -193.44700507 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.947856530745795E-002 + E = -192.903601470175 + Variance = 1.88275918057844 +/- 0.000000000000000E+000 + PT norm = 0.535884078279128 +/- 0.000000000000000E+000 + PT2 = -0.699453760122902 +/- 0.000000000000000E+000 + rPT2 = -0.543403599906586 +/- 0.000000000000000E+000 + E+PT2 = -193.603055230298 +/- 0.000000000000000E+000 + E+rPT2 = -193.447005070082 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.005166159145 + Vee = 220.260897756354 + Vecp = 0.000000000000000E+000 + T = 192.950650955574 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5579 -193.55410305 + -0.5679 -193.56186322 + -0.5773 -193.58052254 + -0.5923 -193.59358361 + -0.6106 -193.68322439 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.192284 GB ] [ VIRT MEM : 12.722862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.062358 s ] [ CPU TIME: 1539.826719 s ] <<<<< .. + +* Energy of state 1 -192.9269074807492 +* S^2 of state 1 0.3767025620360067E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.192284 GB ] [ VIRT MEM : 12.722862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.600554 s ] [ CPU TIME: 1606.855010 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 64 +* Number of unique alpha determinants 64 + +.. >>>>> [ RES MEM : 2.192284 GB ] [ VIRT MEM : 12.722862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.601098 s ] [ CPU TIME: 1606.926925 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9269074807492 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.262866079808197 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1848402153131226 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.92690748 +# PT2 -0.66045496 0.00000000 +# rPT2 -0.52298100 0.00000000 +# +# E+PT2 -193.58736244 0.00000000 +# E+rPT2 -193.44988848 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.767025620360067E-002 + E = -192.926907480749 + Variance = 1.82652571607775 +/- 0.000000000000000E+000 + PT norm = 0.512704671139436 +/- 0.000000000000000E+000 + PT2 = -0.660454961872945 +/- 0.000000000000000E+000 + rPT2 = -0.522980997298822 +/- 0.000000000000000E+000 + E+PT2 = -193.587362442622 +/- 0.000000000000000E+000 + E+rPT2 = -193.449888478048 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.004352363091 + Vee = 220.223387225295 + Vecp = 0.000000000000000E+000 + T = 192.964041680004 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5434 -193.52372665 + -0.5579 -193.53517316 + -0.5679 -193.54353798 + -0.5773 -193.55696948 + -0.5923 -193.57084738 + -0.6106 -193.63662620 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.203823 GB ] [ VIRT MEM : 12.726810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.087125 s ] [ CPU TIME: 1778.678428 s ] <<<<< .. + +* Energy of state 1 -192.9579404599627 +* S^2 of state 1 0.4091258994867412E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.203976 GB ] [ VIRT MEM : 12.726810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.578692 s ] [ CPU TIME: 1831.884301 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 121 +* Number of unique alpha determinants 120 + +.. >>>>> [ RES MEM : 2.203995 GB ] [ VIRT MEM : 12.726810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.579339 s ] [ CPU TIME: 1831.969470 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9579404599627 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.234733720158113 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2317923755719692 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.95794046 +# PT2 -0.61227198 0.00000000 +# rPT2 -0.49587370 0.00000000 +# +# E+PT2 -193.57021244 0.00000000 +# E+rPT2 -193.45381416 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 4.091258994867412E-002 + E = -192.957940459963 + Variance = 1.75155410423704 +/- 0.000000000000000E+000 + PT norm = 0.484493261210218 +/- 0.000000000000000E+000 + PT2 = -0.612271978362203 +/- 0.000000000000000E+000 + rPT2 = -0.495873700026431 +/- 0.000000000000000E+000 + E+PT2 = -193.570212438325 +/- 0.000000000000000E+000 + E+rPT2 = -193.453814159989 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.000494015979 + Vee = 220.171633558799 + Vecp = 0.000000000000000E+000 + T = 192.980904020174 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5230 -193.52562665 + -0.5434 -193.52488165 + -0.5579 -193.52986572 + -0.5679 -193.53511011 + -0.5773 -193.54369516 + -0.5923 -193.55421232 + -0.6106 -193.59934072 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.218525 GB ] [ VIRT MEM : 12.751736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.251373 s ] [ CPU TIME: 2037.170324 s ] <<<<< .. + +* Energy of state 1 -192.9966395410673 +* S^2 of state 1 0.3865964734380677E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.218525 GB ] [ VIRT MEM : 12.751736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.781261 s ] [ CPU TIME: 2093.542329 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 201 +* Number of unique alpha determinants 201 + +.. >>>>> [ RES MEM : 2.218605 GB ] [ VIRT MEM : 12.751736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.782099 s ] [ CPU TIME: 2093.652731 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9966395410673 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.204212990560918 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2890843630105904 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.99663954 +# PT2 -0.55768974 0.00000000 +# rPT2 -0.46311553 0.00000000 +# +# E+PT2 -193.55432928 0.00000000 +# E+rPT2 -193.45975507 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.865964734380677E-002 + E = -192.996639541067 + Variance = 1.66242024626167 +/- 0.000000000000000E+000 + PT norm = 0.451899314627626 +/- 0.000000000000000E+000 + PT2 = -0.557689741578420 +/- 0.000000000000000E+000 + rPT2 = -0.463115533505954 +/- 0.000000000000000E+000 + E+PT2 = -193.554329282646 +/- 0.000000000000000E+000 + E+rPT2 = -193.459755074573 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.998749748776 + Vee = 220.110169093614 + Vecp = 0.000000000000000E+000 + T = 193.001925137051 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4959 -193.54374420 + -0.5230 -193.53618239 + -0.5434 -193.53278053 + -0.5579 -193.53384417 + -0.5679 -193.53621914 + -0.5773 -193.54109865 + -0.5923 -193.54778774 + =========== =================== + +* Number of unique alpha determinants 328 +* Number of unique beta determinants 328 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.690322 s ] [ CPU TIME: 2312.991271 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.691313 s ] [ CPU TIME: 2313.120124 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.692079 s ] [ CPU TIME: 2313.217662 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.692980 s ] [ CPU TIME: 2313.331757 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.234566 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.694216 s ] [ CPU TIME: 2313.490180 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.234715 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.694479 s ] [ CPU TIME: 2313.524861 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3658119589090347E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -192.9966395411 0.038660 0.226E-01 + 1 -193.0433342062 0.041125 0.143E-03 + 2 -193.0436111719 0.040817 0.167E-05 + 3 -193.0436143920 0.040729 0.277E-07 + 4 -193.0436144462 0.040713 0.604E-09 + 5 -193.0436144473 0.040713 0.127E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.236076 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.715408 s ] [ CPU TIME: 2316.191509 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.236076 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.715678 s ] [ CPU TIME: 2316.227604 s ] <<<<< .. + +* Energy of state 1 -193.0436144473409 +* S^2 of state 1 0.4071270861787091E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.236553 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.202917 s ] [ CPU TIME: 2347.286709 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.237076 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.218729 s ] [ CPU TIME: 2349.310789 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0436144473409 + +.. >>>>> [ RES MEM : 2.237122 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.229976 s ] [ CPU TIME: 2350.745933 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + +.. >>>>> [ RES MEM : 2.237122 GB ] [ VIRT MEM : 12.755825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.245245 s ] [ CPU TIME: 2352.702349 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3415863066911697E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.538925 0.220E-03 1.555613 0.810E-03 0.171429 0.770E-04 1.5233 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.171430402092355 + ------- + +.. >>>>> [ RES MEM : 2.260887 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.239488 s ] [ CPU TIME: 2597.968340 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.260887 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.259697 s ] [ CPU TIME: 2600.572605 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3575711393723063 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.04361445 +# PT2 -0.49521199 0.00012496 +# rPT2 -0.42274128 0.00010668 +# +# E+PT2 -193.53882644 0.00012496 +# E+rPT2 -193.46635573 0.00010668 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.071270861787091E-002 + E = -193.043614447341 + Variance = 1.55479859363225 +/- 7.773158863469485E-004 + PT norm = 0.414041546336059 +/- 2.542643304058974E-005 + PT2 = -0.495211988870659 +/- 1.249649971665263E-004 + rPT2 = -0.422741281074944 +/- 1.066772698944125E-004 + E+PT2 = -193.538826436212 +/- 1.249649971665263E-004 + E+rPT2 = -193.466355728416 +/- 1.066772698944125E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.989854767997 + Vee = 220.031247886961 + Vecp = 0.000000000000000E+000 + T = 193.024976456652 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4631 -193.53546831 + -0.4959 -193.53881908 + -0.5230 -193.53659740 + -0.5434 -193.53467158 + -0.5579 -193.53498287 + -0.5679 -193.53626663 + -0.5773 -193.53924611 + =========== =================== + +* Number of unique alpha determinants 562 +* Number of unique beta determinants 561 + +.. >>>>> [ RES MEM : 2.261295 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.583913 s ] [ CPU TIME: 2641.854050 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6679277867078781E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.0436144473 0.040713 0.248E-01 + 1 -193.0983637937 0.039261 0.190E-03 + 2 -193.0987506701 0.039300 0.353E-05 + 3 -193.0987575537 0.039239 0.768E-07 + 4 -193.0987577038 0.039218 0.176E-08 + 5 -193.0987577074 0.039217 0.441E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.263088 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.661506 s ] [ CPU TIME: 2651.729580 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.263088 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.661772 s ] [ CPU TIME: 2651.764677 s ] <<<<< .. + +* Energy of state 1 -193.0987577073615 +* S^2 of state 1 0.3921720752111843E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.263096 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.051104 s ] [ CPU TIME: 2699.972378 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.263096 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.064829 s ] [ CPU TIME: 2701.727172 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0987577073615 + +.. >>>>> [ RES MEM : 2.263157 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.076429 s ] [ CPU TIME: 2703.211272 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 85 + +.. >>>>> [ RES MEM : 2.263157 GB ] [ VIRT MEM : 12.769459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.089489 s ] [ CPU TIME: 2704.881989 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5871288925409317E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.525426 0.332E-03 1.426530 0.285E-02 0.138084 0.374E-04 2.4588 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.138124459181193 + ------- + +.. >>>>> [ RES MEM : 2.318916 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.054465 s ] [ CPU TIME: 3055.087926 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.318916 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.077043 s ] [ CPU TIME: 3057.997398 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4364866999917452 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.09875771 +# PT2 -0.42675266 0.00015702 +# rPT2 -0.37496133 0.00013796 +# +# E+PT2 -193.52551036 0.00015702 +# E+rPT2 -193.47371903 0.00013796 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.921720752111843E-002 + E = -193.098757707361 + Variance = 1.42639000886993 +/- 8.554856047258978E-004 + PT norm = 0.371650991094054 +/- 5.830992794099209E-005 + PT2 = -0.426752656364906 +/- 1.570172480817827E-004 + rPT2 = -0.374961325997622 +/- 1.379614037947541E-004 + E+PT2 = -193.525510363726 +/- 1.570172480817827E-004 + E+rPT2 = -193.473719033359 +/- 1.379614037947541E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.986940019260 + Vee = 219.947772942264 + Vecp = 0.000000000000000E+000 + T = 193.050393392591 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4227 -193.53150382 + -0.4631 -193.53312806 + -0.4959 -193.53544720 + -0.5230 -193.53499531 + -0.5434 -193.53415121 + -0.5579 -193.53440388 + -0.5679 -193.53525623 + =========== =================== + +* Number of unique alpha determinants 964 +* Number of unique beta determinants 964 + +.. >>>>> [ RES MEM : 2.321171 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.288595 s ] [ CPU TIME: 3085.039763 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1237516477704048E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.0987577074 0.039217 0.249E-01 + 1 -193.1590162546 0.040002 0.121E-02 + 2 -193.1597627963 0.038302 0.501E-04 + 3 -193.1598222772 0.038438 0.565E-06 + 4 -193.1598234339 0.038427 0.112E-07 + 5 -193.1598234580 0.038422 0.214E-09 + 6 -193.1598234585 0.038422 0.513E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.325596 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.324850 s ] [ CPU TIME: 3089.675762 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.325596 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.325319 s ] [ CPU TIME: 3089.736216 s ] <<<<< .. + +* Energy of state 1 -193.1598234584997 +* S^2 of state 1 0.3842189939020279E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.325626 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.773150 s ] [ CPU TIME: 3133.703805 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.325626 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.786218 s ] [ CPU TIME: 3135.375566 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1598234584997 + +.. >>>>> [ RES MEM : 2.326252 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.799302 s ] [ CPU TIME: 3137.050113 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.326252 GB ] [ VIRT MEM : 12.833244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.811241 s ] [ CPU TIME: 3138.576682 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1078206017613411 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.517289 0.304E-03 1.282098 0.212E-02 0.107349 0.958E-04 4.3213 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.107391508718547 + ------- + +.. >>>>> [ RES MEM : 2.437355 GB ] [ VIRT MEM : 12.946754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.640961 s ] [ CPU TIME: 3738.532867 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.437355 GB ] [ VIRT MEM : 12.946754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.652785 s ] [ CPU TIME: 3740.046417 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5213089813361961 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.15982346 +# PT2 -0.35743010 0.00023153 +# rPT2 -0.32276760 0.00020908 +# +# E+PT2 -193.51725356 0.00023153 +# E+rPT2 -193.48259106 0.00020908 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.842189939020279E-002 + E = -193.159823458500 + Variance = 1.28087149329773 +/- 1.015005502824361E-003 + PT norm = 0.327706436797550 +/- 9.083049873894504E-005 + PT2 = -0.357430104923947 +/- 2.315326022817542E-004 + rPT2 = -0.322767604871342 +/- 2.090792646131804E-004 + E+PT2 = -193.517253563424 +/- 2.315326022817542E-004 + E+rPT2 = -193.482591063371 +/- 2.090792646131804E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.988119399353 + Vee = 219.857813789724 + Vecp = 0.000000000000000E+000 + T = 193.080466174086 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3750 -193.53745597 + -0.4227 -193.53491878 + -0.4631 -193.53470587 + -0.4959 -193.53564051 + -0.5230 -193.53534085 + -0.5434 -193.53477577 + -0.5579 -193.53487329 + =========== =================== + +* Number of unique alpha determinants 1706 +* Number of unique beta determinants 1706 + +.. >>>>> [ RES MEM : 2.438507 GB ] [ VIRT MEM : 12.946754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.864028 s ] [ CPU TIME: 3766.905283 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2344150468707085E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.1598234585 0.038422 0.229E-01 + 1 -193.2203743487 0.030897 0.327E-03 + 2 -193.2209180354 0.030367 0.670E-05 + 3 -193.2209307804 0.030297 0.157E-06 + 4 -193.2209310985 0.030286 0.388E-08 + 5 -193.2209311073 0.030286 0.111E-09 + 6 -193.2209311076 0.030286 0.347E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.446472 GB ] [ VIRT MEM : 12.956543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.037959 s ] [ CPU TIME: 3789.067129 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.444096 GB ] [ VIRT MEM : 12.951649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.038660 s ] [ CPU TIME: 3789.159956 s ] <<<<< .. + +* Energy of state 1 -193.2209311075586 +* S^2 of state 1 0.3028596829758111E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.444225 GB ] [ VIRT MEM : 12.951649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.600511 s ] [ CPU TIME: 3856.908505 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.444225 GB ] [ VIRT MEM : 12.951649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.614904 s ] [ CPU TIME: 3858.749443 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -193.2209311075586 + +.. >>>>> [ RES MEM : 2.438503 GB ] [ VIRT MEM : 12.942844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.628713 s ] [ CPU TIME: 3860.516697 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.434814 GB ] [ VIRT MEM : 12.938934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.640306 s ] [ CPU TIME: 3862.000707 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10606 +* Number of fragmented tasks 366 +* Number of threads for PT2 128 +* Memory (Gb) 0.2061014503240585 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.514360 0.118E-02 1.137799 0.564E-02 0.081098 0.386E-03 4.1591 + 19 -193.514199 0.356E-03 1.134582 0.166E-02 0.081187 0.893E-04 5.3275 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.114701532812206E-002 + ------- + +.. >>>>> [ RES MEM : 2.662853 GB ] [ VIRT MEM : 13.173809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.533707 s ] [ CPU TIME: 4596.461141 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.662853 GB ] [ VIRT MEM : 13.173809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.545287 s ] [ CPU TIME: 4597.942830 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6035362653603202 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.22093111 +# PT2 -0.29303938 0.00033975 +# rPT2 -0.27104490 0.00031425 +# +# E+PT2 -193.51397049 0.00033975 +# E+rPT2 -193.49197601 0.00031425 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.028596829758111E-002 + E = -193.220931107559 + Variance = 1.13337157729937 +/- 1.686384219553429E-003 + PT norm = 0.284863151931102 +/- 1.378604371566117E-004 + PT2 = -0.293039382893160 +/- 3.397549074703298E-004 + rPT2 = -0.271044898370481 +/- 3.142541233092302E-004 + E+PT2 = -193.513970490452 +/- 3.397549074703298E-004 + E+rPT2 = -193.491976005929 +/- 3.142541233092302E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.980713449801 + Vee = 219.763901123234 + Vecp = 0.000000000000000E+000 + T = 193.105865241965 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3228 -193.54115636 + -0.3750 -193.53949354 + -0.4227 -193.53749061 + -0.4631 -193.53675943 + -0.4959 -193.53696929 + -0.5230 -193.53659403 + -0.5434 -193.53608827 + =========== =================== + +* Number of unique alpha determinants 3035 +* Number of unique beta determinants 3033 + +.. >>>>> [ RES MEM : 2.666470 GB ] [ VIRT MEM : 13.169899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.809458 s ] [ CPU TIME: 4631.560702 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4476059973239899E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.2209311076 0.030286 0.198E-01 + 1 -193.2790573847 0.023010 0.211E-03 + 2 -193.2795646416 0.022798 0.525E-05 + 3 -193.2795761827 0.022766 0.167E-06 + 4 -193.2795765389 0.022761 0.538E-08 + 5 -193.2795765509 0.022761 0.156E-09 + 6 -193.2795765513 0.022761 0.459E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.681496 GB ] [ VIRT MEM : 13.196285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.075593 s ] [ CPU TIME: 4665.506507 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.674252 GB ] [ VIRT MEM : 13.180645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.076966 s ] [ CPU TIME: 4665.684043 s ] <<<<< .. + +* Energy of state 1 -193.2795765512886 +* S^2 of state 1 0.2276122343991320E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.674603 GB ] [ VIRT MEM : 13.180645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.773533 s ] [ CPU TIME: 4719.689338 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.674603 GB ] [ VIRT MEM : 13.180645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.790325 s ] [ CPU TIME: 4721.839197 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -193.2795765512886 + +.. >>>>> [ RES MEM : 2.666172 GB ] [ VIRT MEM : 13.169724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.805910 s ] [ CPU TIME: 4723.829807 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.662441 GB ] [ VIRT MEM : 13.165989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.818133 s ] [ CPU TIME: 4725.397727 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21416 +* Number of fragmented tasks 468 +* Number of threads for PT2 128 +* Memory (Gb) 0.4025968298316002 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.515924 0.241E-03 0.992324 0.893E-03 0.060032 0.661E-04 5.8238 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.979445928152169E-002 + ------- + +.. >>>>> [ RES MEM : 3.057808 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.668466 s ] [ CPU TIME: 5585.966164 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.057808 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.681707 s ] [ CPU TIME: 5587.660875 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6802840291290497 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.27957655 +# PT2 -0.23472173 0.00034206 +# rPT2 -0.22147854 0.00032276 +# +# E+PT2 -193.51429828 0.00034206 +# E+rPT2 -193.50105509 0.00032276 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.276122343991320E-002 + E = -193.279576551289 + Variance = 0.981811976698018 +/- 2.142489999783607E-003 + PT norm = 0.244529056108925 +/- 1.338394155075740E-004 + PT2 = -0.234721730872912 +/- 3.420614080448223E-004 + rPT2 = -0.221478541256047 +/- 3.227620271545105E-004 + E+PT2 = -193.514298282161 +/- 3.420614080448223E-004 + E+rPT2 = -193.501055092545 +/- 3.227620271545105E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.983547650108 + Vee = 219.686221961839 + Vecp = 0.000000000000000E+000 + T = 193.127733159937 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2710 -193.54162339 + -0.3228 -193.54141232 + -0.3750 -193.54042414 + -0.4227 -193.53899012 + -0.4631 -193.53823987 + -0.4959 -193.53816265 + -0.5230 -193.53777182 + =========== =================== + +* Number of unique alpha determinants 5368 +* Number of unique beta determinants 5364 + +.. >>>>> [ RES MEM : 3.060650 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.989374 s ] [ CPU TIME: 5626.852266 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8569288626313210E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.2795765513 0.022761 0.157E-01 + 1 -193.3303198992 0.015740 0.326E-03 + 2 -193.3309444360 0.015471 0.808E-05 + 3 -193.3309632485 0.015441 0.315E-06 + 4 -193.3309639550 0.015439 0.126E-07 + 5 -193.3309639855 0.015439 0.512E-09 + 6 -193.3309639868 0.015440 0.213E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.087673 GB ] [ VIRT MEM : 13.609089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.383655 s ] [ CPU TIME: 5677.263391 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.073021 GB ] [ VIRT MEM : 13.576855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.385924 s ] [ CPU TIME: 5677.555010 s ] <<<<< .. + +* Energy of state 1 -193.3309639868164 +* S^2 of state 1 0.1543950136172457E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.052025 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.627788 s ] [ CPU TIME: 5776.437991 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.052025 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.655250 s ] [ CPU TIME: 5779.952503 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -193.3309639868164 + +.. >>>>> [ RES MEM : 3.055508 GB ] [ VIRT MEM : 13.559101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.672696 s ] [ CPU TIME: 5782.184785 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.051773 GB ] [ VIRT MEM : 13.555367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.684801 s ] [ CPU TIME: 5783.734266 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 51702 +* Number of fragmented tasks 9032 +* Number of threads for PT2 128 +* Memory (Gb) 0.7955875888466835 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.517257 0.181E-02 0.842096 0.921E-02 0.043654 0.429E-03 6.9714 + 15 -193.517303 0.702E-03 0.843120 0.431E-02 0.043657 0.126E-03 8.1891 + 19 -193.517233 0.597E-03 0.843524 0.363E-02 0.043619 0.114E-03 9.4437 + 22 -193.517126 0.522E-03 0.843602 0.315E-02 0.043573 0.102E-03 10.4616 + 26 -193.516845 0.414E-03 0.842020 0.259E-02 0.043521 0.796E-04 11.6086 + 29 -193.516955 0.395E-03 0.842439 0.244E-02 0.043552 0.772E-04 13.0133 + 32 -193.516991 0.355E-03 0.842315 0.221E-02 0.043570 0.694E-04 14.1231 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.358515748708263E-002 + ------- + +.. >>>>> [ RES MEM : 3.695377 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.604068 s ] [ CPU TIME: 7672.417601 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.695377 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.620808 s ] [ CPU TIME: 7674.561283 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7456132675174986 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.33096399 +# PT2 -0.18608650 0.00034897 +# rPT2 -0.17831463 0.00033439 +# +# E+PT2 -193.51705048 0.00034897 +# E+rPT2 -193.50927861 0.00033439 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.543950136172457E-002 + E = -193.330963986816 + Variance = 0.842612233212443 +/- 2.158797199300451E-003 + PT norm = 0.208770585780379 +/- 1.649506929228293E-004 + PT2 = -0.186086496625222 +/- 3.489691111255724E-004 + rPT2 = -0.178314625586772 +/- 3.343944752586152E-004 + E+PT2 = -193.517050483442 +/- 3.489691111255724E-004 + E+rPT2 = -193.509278612403 +/- 3.343944752586152E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.012227243787 + Vee = 219.631765331240 + Vecp = 0.000000000000000E+000 + T = 193.159481948688 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2215 -193.54325083 + -0.2710 -193.54247516 + -0.3228 -193.54205677 + -0.3750 -193.54126980 + -0.4227 -193.54015146 + -0.4631 -193.53945432 + -0.4959 -193.53925158 + =========== =================== + +* Number of unique alpha determinants 10231 +* Number of unique beta determinants 10228 + +.. >>>>> [ RES MEM : 3.701244 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.885504 s ] [ CPU TIME: 7708.388761 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1685914993286133 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3309639868 0.015440 0.109E-01 + 1 -193.3697124508 0.008858 0.297E-03 + 2 -193.3702740042 0.008630 0.769E-05 + 3 -193.3702931742 0.008602 0.334E-06 + 4 -193.3702940188 0.008599 0.175E-07 + 5 -193.3702940650 0.008599 0.100E-08 + 6 -193.3702940678 0.008599 0.758E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.769379 GB ] [ VIRT MEM : 14.293140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.931102 s ] [ CPU TIME: 7841.969338 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.740059 GB ] [ VIRT MEM : 14.228680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.935148 s ] [ CPU TIME: 7842.490124 s ] <<<<< .. + +* Energy of state 1 -193.3702940677757 +* S^2 of state 1 0.8599082539471220E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.699871 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.622842 s ] [ CPU TIME: 7949.377334 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.699871 GB ] [ VIRT MEM : 14.185707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.648162 s ] [ CPU TIME: 7952.616879 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -193.3702940677757 + +.. >>>>> [ RES MEM : 3.713959 GB ] [ VIRT MEM : 14.199230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.674590 s ] [ CPU TIME: 7955.998802 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.713959 GB ] [ VIRT MEM : 14.199230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.686376 s ] [ CPU TIME: 7957.507706 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 110494 +* Number of fragmented tasks 12352 +* Number of threads for PT2 128 +* Memory (Gb) 1.581569106876850 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.520836 0.552E-03 0.727817 0.218E-02 0.032841 0.929E-04 7.7594 + 5 -193.519067 0.125E-02 0.719067 0.613E-02 0.032484 0.261E-03 8.8677 + 6 -193.519200 0.101E-02 0.719538 0.496E-02 0.032526 0.215E-03 10.4760 + 7 -193.519334 0.864E-03 0.719735 0.433E-02 0.032580 0.183E-03 11.8489 + 8 -193.518837 0.904E-03 0.716925 0.473E-02 0.032493 0.182E-03 13.3864 + 9 -193.519889 0.140E-02 0.721761 0.666E-02 0.032727 0.309E-03 14.7301 + 11 -193.520084 0.128E-02 0.721397 0.602E-02 0.032821 0.288E-03 15.8181 + 12 -193.520193 0.117E-02 0.722611 0.562E-02 0.032820 0.262E-03 17.0199 + 13 -193.520340 0.109E-02 0.723823 0.530E-02 0.032829 0.241E-03 18.1893 + 14 -193.520580 0.999E-03 0.725220 0.510E-02 0.032869 0.213E-03 19.2893 + 17 -193.521096 0.866E-03 0.727505 0.454E-02 0.032979 0.177E-03 21.0931 + 18 -193.521102 0.816E-03 0.727947 0.430E-02 0.032964 0.167E-03 22.4910 + 19 -193.520802 0.709E-03 0.726533 0.374E-02 0.032900 0.147E-03 23.6626 + 20 -193.520767 0.673E-03 0.726787 0.356E-02 0.032872 0.142E-03 24.7983 + 23 -193.520731 0.600E-03 0.727107 0.321E-02 0.032848 0.128E-03 26.6558 + 25 -193.520720 0.556E-03 0.727255 0.306E-02 0.032841 0.118E-03 28.4626 + 27 -193.520714 0.522E-03 0.727501 0.286E-02 0.032826 0.111E-03 30.3493 + 28 -193.520725 0.532E-03 0.727924 0.292E-02 0.032813 0.113E-03 31.4793 + 29 -193.520611 0.526E-03 0.727470 0.286E-02 0.032785 0.112E-03 32.6591 + 30 -193.520705 0.517E-03 0.728053 0.282E-02 0.032803 0.110E-03 33.7066 + 32 -193.520942 0.496E-03 0.729339 0.271E-02 0.032845 0.104E-03 35.1812 + 34 -193.521054 0.474E-03 0.729956 0.262E-02 0.032867 0.974E-04 37.0594 + 36 -193.520925 0.471E-03 0.729156 0.262E-02 0.032846 0.952E-04 38.6214 + 39 -193.520845 0.449E-03 0.728883 0.250E-02 0.032827 0.886E-04 39.8852 + 41 -193.520822 0.428E-03 0.728635 0.239E-02 0.032827 0.855E-04 41.7702 + 42 -193.520817 0.418E-03 0.728497 0.233E-02 0.032830 0.835E-04 42.9109 + 44 -193.520668 0.383E-03 0.727854 0.224E-02 0.032793 0.738E-04 44.2714 + 47 -193.520639 0.351E-03 0.727737 0.208E-02 0.032786 0.666E-04 46.0669 + 49 -193.520585 0.336E-03 0.727373 0.196E-02 0.032780 0.652E-04 47.2418 + 51 -193.520660 0.306E-03 0.727950 0.181E-02 0.032787 0.589E-04 48.8119 + 54 -193.520695 0.291E-03 0.727858 0.172E-02 0.032805 0.565E-04 50.3087 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.280465046382181E-002 + ------- + +.. >>>>> [ RES MEM : 4.897251 GB ] [ VIRT MEM : 15.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.171137 s ] [ CPU TIME: 14503.262680 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.897251 GB ] [ VIRT MEM : 15.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.189508 s ] [ CPU TIME: 14505.614607 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7941978179553575 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.37029407 +# PT2 -0.15040280 0.00028520 +# rPT2 -0.14562560 0.00027615 +# +# E+PT2 -193.52069686 0.00028520 +# E+rPT2 -193.51591967 0.00027615 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 8.599082539471220E-003 + E = -193.370294067776 + Variance = 0.727860467529728 +/- 1.689359656014087E-003 + PT norm = 0.181120541253116 +/- 1.531650784776439E-004 + PT2 = -0.150402796635830 +/- 2.852047010452583E-004 + rPT2 = -0.145625599737846 +/- 2.761458335002421E-004 + E+PT2 = -193.520696864411 +/- 2.852047010452583E-004 + E+rPT2 = -193.515919667514 +/- 2.761458335002421E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.008983150398 + Vee = 219.568188572931 + Vecp = 0.000000000000000E+000 + T = 193.180484532648 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1783 -193.54550475 + -0.2215 -193.54432736 + -0.2710 -193.54344038 + -0.3228 -193.54288405 + -0.3750 -193.54215106 + -0.4227 -193.54119436 + -0.4631 -193.54054113 + =========== =================== + +* Number of unique alpha determinants 20228 +* Number of unique beta determinants 20226 + +.. >>>>> [ RES MEM : 4.909199 GB ] [ VIRT MEM : 15.397320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.996371 s ] [ CPU TIME: 14599.554968 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3358111865818501 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3702940678 0.008599 0.667E-02 + 1 -193.3954507482 0.005108 0.173E-03 + 2 -193.3959264358 0.005120 0.915E-05 + 3 -193.3959508574 0.005107 0.882E-06 + 4 -193.3959528515 0.005092 0.692E-07 + 5 -193.3959530280 0.005092 0.619E-08 + 6 -193.3959530428 0.005092 0.372E-09 + 7 -193.3959530438 0.005092 0.221E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.982788 GB ] [ VIRT MEM : 15.550770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.540226 s ] [ CPU TIME: 14990.205493 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.838749 GB ] [ VIRT MEM : 15.335915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.555550 s ] [ CPU TIME: 14992.183377 s ] <<<<< .. + +* Energy of state 1 -193.3959530438175 +* S^2 of state 1 0.5092173064582932E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.836521 GB ] [ VIRT MEM : 15.335915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.243824 s ] [ CPU TIME: 15080.130708 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.836521 GB ] [ VIRT MEM : 15.335915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.282330 s ] [ CPU TIME: 15085.057864 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -193.3959530438175 + +.. >>>>> [ RES MEM : 4.862869 GB ] [ VIRT MEM : 15.357407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.327022 s ] [ CPU TIME: 15090.775732 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.862869 GB ] [ VIRT MEM : 15.357407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.339129 s ] [ CPU TIME: 15092.326587 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 217958 +* Number of fragmented tasks 15045 +* Number of threads for PT2 128 +* Memory (Gb) 3.153532142937183 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.521918 0.179E-02 0.637149 0.113E-01 0.026159 0.285E-03 7.6341 + 34 -193.523487 0.411E-03 0.649063 0.251E-02 0.026352 0.765E-04 9.1973 + 42 -193.523367 0.358E-03 0.648377 0.222E-02 0.026330 0.658E-04 10.2946 + 52 -193.523411 0.271E-03 0.648918 0.173E-02 0.026329 0.493E-04 11.3825 + 62 -193.523310 0.243E-03 0.648084 0.153E-02 0.026320 0.447E-04 12.4953 + 71 -193.523389 0.228E-03 0.648546 0.143E-02 0.026335 0.421E-04 13.6366 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.629801961852537E-002 + ------- + +.. >>>>> [ RES MEM : 6.399624 GB ] [ VIRT MEM : 17.064468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.244963 s ] [ CPU TIME: 16920.873754 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.399624 GB ] [ VIRT MEM : 17.064468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.267983 s ] [ CPU TIME: 16923.842614 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8257791735799749 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.39595304 +# PT2 -0.12723776 0.00023157 +# rPT2 -0.12397740 0.00022564 +# +# E+PT2 -193.52319080 0.00023157 +# E+rPT2 -193.51993044 0.00022564 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.092173064582932E-003 + E = -193.395953043817 + Variance = 0.647395704690602 +/- 1.449477110145973E-003 + PT norm = 0.162166641509669 +/- 1.295985786232918E-004 + PT2 = -0.127237756351031 +/- 2.315706820984934E-004 + rPT2 = -0.123977396349576 +/- 2.256368790271739E-004 + E+PT2 = -193.523190800169 +/- 2.315706820984934E-004 + E+rPT2 = -193.519930440167 +/- 2.256368790271739E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.997242421676 + Vee = 219.512917830104 + Vecp = 0.000000000000000E+000 + T = 193.198355570711 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1456 -193.54289979 + -0.1783 -193.54439715 + -0.2215 -193.54410946 + -0.2710 -193.54355403 + -0.3228 -193.54311504 + -0.3750 -193.54251395 + -0.4227 -193.54171913 + =========== =================== + +* Number of unique alpha determinants 38425 +* Number of unique beta determinants 38431 + +.. >>>>> [ RES MEM : 4.690506 GB ] [ VIRT MEM : 15.138977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.712990 s ] [ CPU TIME: 17105.936578 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6608497202396393 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3959530438 0.005092 0.390E-02 + 1 -193.4111124344 0.004361 0.210E-03 + 2 -193.4115455784 0.004566 0.189E-04 + 3 -193.4115922469 0.004644 0.208E-05 + 4 -193.4115973610 0.004631 0.165E-06 + 5 -193.4115978136 0.004623 0.150E-07 + 6 -193.4115978511 0.004621 0.128E-08 + 7 -193.4115978545 0.004620 0.103E-09 + 8 -193.4115978547 0.004620 0.833E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.990105 GB ] [ VIRT MEM : 15.568676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.612394 s ] [ CPU TIME: 17803.200065 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.687447 GB ] [ VIRT MEM : 15.138977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.638840 s ] [ CPU TIME: 17806.584762 s ] <<<<< .. + +* Energy of state 1 -193.4115978547329 +* S^2 of state 1 0.4620142238186587E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.680599 GB ] [ VIRT MEM : 15.138977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.919307 s ] [ CPU TIME: 17917.853744 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.688175 GB ] [ VIRT MEM : 15.138977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.009558 s ] [ CPU TIME: 17929.405343 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -193.4115978547329 + +.. >>>>> [ RES MEM : 4.737389 GB ] [ VIRT MEM : 15.181953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.111810 s ] [ CPU TIME: 17942.492873 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.737640 GB ] [ VIRT MEM : 15.181953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.124523 s ] [ CPU TIME: 17944.120041 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 414472 +* Number of fragmented tasks 16826 +* Number of threads for PT2 128 +* Memory (Gb) 6.297458215057850 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.525247 0.371E-02 0.600497 0.221E-01 0.022501 0.636E-03 8.2071 + 11 -193.525215 0.948E-03 0.597470 0.545E-02 0.022598 0.184E-03 9.4460 + 13 -193.524914 0.842E-03 0.596505 0.480E-02 0.022522 0.163E-03 10.7561 + 16 -193.524807 0.686E-03 0.595327 0.409E-02 0.022522 0.127E-03 11.7766 + 19 -193.524978 0.563E-03 0.596292 0.346E-02 0.022552 0.988E-04 12.8719 + 22 -193.525046 0.523E-03 0.596494 0.323E-02 0.022568 0.900E-04 14.6923 + 27 -193.524941 0.440E-03 0.595284 0.274E-02 0.022578 0.743E-04 16.5104 + 29 -193.524964 0.409E-03 0.595644 0.256E-02 0.022575 0.691E-04 18.0489 + 34 -193.525049 0.391E-03 0.595667 0.236E-02 0.022610 0.703E-04 19.3805 + 36 -193.525035 0.364E-03 0.595705 0.213E-02 0.022602 0.680E-04 20.4348 + 40 -193.525184 0.386E-03 0.596900 0.236E-02 0.022617 0.681E-04 22.1537 + 47 -193.525168 0.355E-03 0.596948 0.210E-02 0.022610 0.669E-04 23.3873 + 48 -193.525168 0.348E-03 0.597062 0.206E-02 0.022607 0.656E-04 24.6578 + 55 -193.525305 0.314E-03 0.597601 0.180E-02 0.022643 0.615E-04 25.6633 + 61 -193.525315 0.287E-03 0.598153 0.167E-02 0.022625 0.559E-04 27.0687 + 69 -193.525390 0.264E-03 0.598990 0.156E-02 0.022627 0.512E-04 28.1868 + 77 -193.525410 0.247E-03 0.599157 0.150E-02 0.022630 0.466E-04 29.3917 + 82 -193.525391 0.237E-03 0.598931 0.143E-02 0.022631 0.451E-04 30.6930 + 90 -193.525495 0.238E-03 0.599544 0.144E-02 0.022649 0.449E-04 31.7461 + 97 -193.525483 0.230E-03 0.599154 0.140E-02 0.022657 0.423E-04 33.0254 + 105 -193.525452 0.213E-03 0.599070 0.129E-02 0.022649 0.400E-04 34.3162 + 110 -193.525440 0.202E-03 0.598899 0.123E-02 0.022651 0.382E-04 35.7443 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.265018228564024E-002 + ------- + +.. >>>>> [ RES MEM : 5.193394 GB ] [ VIRT MEM : 15.703186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.021594 s ] [ CPU TIME: 22644.287963 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.193394 GB ] [ VIRT MEM : 15.703186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.041621 s ] [ CPU TIME: 22646.850458 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8442469563742551 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41159785 +# PT2 -0.11381819 0.00019373 +# rPT2 -0.11129729 0.00018944 +# +# E+PT2 -193.52541605 0.00019373 +# E+rPT2 -193.52289514 0.00018944 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.620142238186587E-003 + E = -193.411597854733 + Variance = 0.598675660370402 +/- 1.191455491428095E-003 + PT norm = 0.150499775035181 +/- 1.207918777734959E-004 + PT2 = -0.113818190398700 +/- 1.937339430220217E-004 + rPT2 = -0.111297286569992 +/- 1.894430239957745E-004 + E+PT2 = -193.525416045132 +/- 1.937339430220217E-004 + E+rPT2 = -193.522895141303 +/- 1.894430239957745E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.993367837991 + Vee = 219.472263172526 + Vecp = 0.000000000000000E+000 + T = 193.219490833689 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1240 -193.54891725 + -0.1456 -193.54513680 + -0.1783 -193.54507834 + -0.2215 -193.54458919 + -0.2710 -193.54400767 + -0.3228 -193.54355226 + -0.3750 -193.54298587 + =========== =================== + +* Number of unique alpha determinants 65263 +* Number of unique beta determinants 65269 + +.. >>>>> [ RES MEM : 4.979500 GB ] [ VIRT MEM : 15.363903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.962397 s ] [ CPU TIME: 22892.410588 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.260704986751080 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4115978547 0.004620 0.266E-02 + 1 -193.4223380635 0.005259 0.183E-03 + 2 -193.4226327908 0.005394 0.153E-04 + 3 -193.4226752922 0.005369 0.214E-05 + 4 -193.4226807546 0.005296 0.250E-06 + 5 -193.4226814397 0.005269 0.367E-07 + 6 -193.4226815367 0.005263 0.518E-08 + 7 -193.4226815511 0.005264 0.681E-09 + 8 -193.4226815529 0.005264 0.611E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.570156 GB ] [ VIRT MEM : 16.194386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.986189 s ] [ CPU TIME: 24156.852685 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.964874 GB ] [ VIRT MEM : 15.334999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.034679 s ] [ CPU TIME: 24163.056970 s ] <<<<< .. + +* Energy of state 1 -193.4226815528741 +* S^2 of state 1 0.5263968620947785E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.935707 GB ] [ VIRT MEM : 15.308147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.694926 s ] [ CPU TIME: 24317.015832 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.911438 GB ] [ VIRT MEM : 15.266914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.894456 s ] [ CPU TIME: 24342.555255 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -193.4226815528741 + +.. >>>>> [ RES MEM : 4.986496 GB ] [ VIRT MEM : 15.332142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.070125 s ] [ CPU TIME: 24365.039801 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.986496 GB ] [ VIRT MEM : 15.332142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.084132 s ] [ CPU TIME: 24366.833088 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 +* Number of tasks 821740 +* Number of fragmented tasks 18110 +* Number of threads for PT2 128 +* Memory (Gb) 12.58537653878331 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.524242 0.846E-03 0.550863 0.229E-02 0.019555 0.236E-03 9.7164 + 4 -193.524242 0.581E-03 0.550124 0.180E-02 0.019584 0.161E-03 12.2561 + 5 -193.524790 0.763E-03 0.553745 0.427E-02 0.019662 0.148E-03 14.4280 + 6 -193.524691 0.623E-03 0.552679 0.361E-02 0.019677 0.120E-03 16.4677 + 7 -193.525209 0.752E-03 0.555676 0.435E-02 0.019760 0.133E-03 18.6957 + 8 -193.525208 0.649E-03 0.554882 0.386E-02 0.019786 0.119E-03 21.7204 + 9 -193.525173 0.571E-03 0.554472 0.341E-02 0.019785 0.105E-03 23.3284 + 10 -193.525414 0.560E-03 0.555614 0.326E-02 0.019833 0.106E-03 24.3801 + 12 -193.526033 0.742E-03 0.559748 0.475E-02 0.019926 0.123E-03 27.2844 + 13 -193.525887 0.698E-03 0.558675 0.450E-02 0.019907 0.114E-03 29.0782 + 14 -193.526222 0.701E-03 0.560236 0.442E-02 0.019980 0.117E-03 30.2184 + 15 -193.526275 0.654E-03 0.560449 0.412E-02 0.019996 0.110E-03 31.6120 + 16 -193.526081 0.621E-03 0.559233 0.399E-02 0.019964 0.100E-03 32.8402 + 19 -193.526478 0.571E-03 0.561604 0.362E-02 0.020031 0.943E-04 35.8224 + 20 -193.526386 0.549E-03 0.561087 0.347E-02 0.020010 0.919E-04 38.8887 + 23 -193.526258 0.553E-03 0.560251 0.326E-02 0.019988 0.101E-03 40.9873 + 25 -193.526112 0.528E-03 0.559508 0.306E-02 0.019957 0.987E-04 42.2637 + 27 -193.525874 0.516E-03 0.557793 0.307E-02 0.019922 0.945E-04 45.4900 + 29 -193.526062 0.482E-03 0.558550 0.285E-02 0.019968 0.892E-04 48.9615 + 30 -193.526107 0.468E-03 0.558616 0.275E-02 0.019982 0.873E-04 50.6165 + 32 -193.526116 0.443E-03 0.559084 0.266E-02 0.019971 0.816E-04 54.1585 + 34 -193.526029 0.431E-03 0.558497 0.262E-02 0.019960 0.777E-04 55.8049 + 37 -193.526111 0.427E-03 0.558483 0.251E-02 0.019989 0.799E-04 57.8836 + 41 -193.526339 0.435E-03 0.559506 0.246E-02 0.020037 0.838E-04 60.1477 + 42 -193.526362 0.425E-03 0.559766 0.241E-02 0.020036 0.818E-04 62.2073 + 44 -193.526458 0.417E-03 0.560338 0.234E-02 0.020051 0.809E-04 64.2207 + 47 -193.526419 0.434E-03 0.560623 0.243E-02 0.020027 0.849E-04 67.0203 + 49 -193.526471 0.421E-03 0.560908 0.235E-02 0.020036 0.824E-04 68.0467 + 50 -193.526466 0.394E-03 0.560744 0.224E-02 0.020040 0.758E-04 70.1807 + 52 -193.526425 0.381E-03 0.560630 0.215E-02 0.020029 0.742E-04 72.3029 + 55 -193.526456 0.379E-03 0.560774 0.214E-02 0.020035 0.735E-04 73.5552 + 56 -193.526448 0.373E-03 0.560788 0.210E-02 0.020032 0.722E-04 75.6559 + 59 -193.526359 0.360E-03 0.560295 0.203E-02 0.020014 0.699E-04 76.7511 + 63 -193.526370 0.356E-03 0.560301 0.202E-02 0.020019 0.687E-04 78.0342 + 65 -193.526359 0.345E-03 0.560295 0.196E-02 0.020014 0.667E-04 79.2440 + 68 -193.526440 0.346E-03 0.560472 0.193E-02 0.020038 0.681E-04 80.6950 + 71 -193.526612 0.338E-03 0.561438 0.188E-02 0.020068 0.658E-04 82.5725 + 74 -193.526635 0.325E-03 0.561519 0.181E-02 0.020074 0.634E-04 83.7933 + 75 -193.526652 0.321E-03 0.561540 0.179E-02 0.020079 0.628E-04 85.0019 + 78 -193.526516 0.316E-03 0.561037 0.173E-02 0.020046 0.626E-04 86.9007 + 80 -193.526504 0.310E-03 0.561022 0.170E-02 0.020042 0.614E-04 87.9196 + 83 -193.526429 0.310E-03 0.560454 0.170E-02 0.020034 0.616E-04 88.9955 + 85 -193.526468 0.304E-03 0.560559 0.166E-02 0.020045 0.607E-04 94.6248 + 95 -193.526412 0.298E-03 0.560013 0.164E-02 0.020042 0.578E-04 96.2370 + 98 -193.526511 0.290E-03 0.560660 0.160E-02 0.020056 0.563E-04 97.3724 + 103 -193.526467 0.288E-03 0.560344 0.161E-02 0.020050 0.556E-04 100.7238 + 109 -193.526502 0.270E-03 0.560420 0.152E-02 0.020060 0.520E-04 102.2940 + 114 -193.526470 0.262E-03 0.560254 0.147E-02 0.020054 0.502E-04 105.0184 + 120 -193.526469 0.253E-03 0.560198 0.143E-02 0.020054 0.483E-04 109.9474 + 126 -193.526541 0.243E-03 0.560640 0.138E-02 0.020065 0.462E-04 111.7365 + 128 -193.526554 0.241E-03 0.560762 0.136E-02 0.020066 0.458E-04 112.7662 + 135 -193.526597 0.229E-03 0.561110 0.131E-02 0.020069 0.433E-04 114.2787 + 137 -193.526603 0.228E-03 0.561165 0.130E-02 0.020070 0.430E-04 115.6941 + 143 -193.526528 0.218E-03 0.560727 0.125E-02 0.020056 0.412E-04 118.1451 + 148 -193.526472 0.218E-03 0.560409 0.125E-02 0.020046 0.410E-04 120.6119 + 151 -193.526493 0.219E-03 0.560481 0.126E-02 0.020051 0.409E-04 121.6355 + 154 -193.526493 0.215E-03 0.560495 0.124E-02 0.020051 0.402E-04 125.1156 + 160 -193.526435 0.215E-03 0.560184 0.125E-02 0.020039 0.397E-04 126.9576 + 167 -193.526540 0.206E-03 0.560823 0.120E-02 0.020056 0.381E-04 128.1426 + 168 -193.526555 0.206E-03 0.560898 0.119E-02 0.020059 0.380E-04 129.5104 + 172 -193.526551 0.203E-03 0.560858 0.118E-02 0.020059 0.374E-04 130.5134 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.007051473356834E-002 + ------- + +.. >>>>> [ RES MEM : 3.732803 GB ] [ VIRT MEM : 14.162430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.285707 s ] [ CPU TIME: 41227.960507 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.713272 GB ] [ VIRT MEM : 14.119686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.312796 s ] [ CPU TIME: 41231.428045 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8577548322898488 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.42268155 +# PT2 -0.10392708 0.00019890 +# rPT2 -0.10188225 0.00019499 +# +# E+PT2 -193.52660863 0.00019890 +# E+rPT2 -193.52456380 0.00019499 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 5.263968620947785E-003 + E = -193.422681552874 + Variance = 0.561157178989942 +/- 1.163110538493845E-003 + PT norm = 0.141670444107331 +/- 1.292121157298838E-004 + PT2 = -0.103927079647078 +/- 1.989042833866922E-004 + rPT2 = -0.101882250438561 +/- 1.949907192824252E-004 + E+PT2 = -193.526608632521 +/- 1.989042833866922E-004 + E+rPT2 = -193.524563803313 +/- 1.949907192824252E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -762.995997532915 + Vee = 219.442604613960 + Vecp = 0.000000000000000E+000 + T = 193.240695389037 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1113 -193.54262077 + -0.1240 -193.54618252 + -0.1456 -193.54497895 + -0.1783 -193.54500599 + -0.2215 -193.54463331 + -0.2710 -193.54413599 + -0.3228 -193.54372471 + =========== =================== + +* Number of unique alpha determinants 104752 +* Number of unique beta determinants 104744 + +.. >>>>> [ RES MEM : 3.588886 GB ] [ VIRT MEM : 13.844814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 348.055708 s ] [ CPU TIME: 41697.367619 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.385917399078608 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4226815529 0.005264 0.220E-02 + 1 -193.4319414573 0.005811 0.179E-03 + 2 -193.4321483698 0.005718 0.105E-04 + 3 -193.4321785060 0.005724 0.151E-05 + 4 -193.4321827568 0.005697 0.270E-06 + 5 -193.4321834660 0.005681 0.439E-07 + 6 -193.4321835796 0.005675 0.515E-08 + 7 -193.4321835931 0.005673 0.606E-09 + 8 -193.4321835947 0.005672 0.700E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.079865 GB ] [ VIRT MEM : 15.877815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 367.539785 s ] [ CPU TIME: 43917.520904 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.868893 GB ] [ VIRT MEM : 14.159054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 367.651977 s ] [ CPU TIME: 43931.865993 s ] <<<<< .. + +* Energy of state 1 -193.4321835946554 +* S^2 of state 1 0.5671986209188371E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.851761 GB ] [ VIRT MEM : 14.159054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 374.557889 s ] [ CPU TIME: 44064.889158 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.534084 GB ] [ VIRT MEM : 13.788052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 374.991457 s ] [ CPU TIME: 44116.734118 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -193.4321835946554 + +.. >>>>> [ RES MEM : 3.718330 GB ] [ VIRT MEM : 13.962868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.426519 s ] [ CPU TIME: 44172.418708 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.728146 GB ] [ VIRT MEM : 13.973614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.445908 s ] [ CPU TIME: 44174.898716 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 +* Number of tasks 1581546 +* Number of fragmented tasks 19012 +* Number of threads for PT2 128 +* Memory (Gb) 25.16121356610209 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.525477 0.327E-02 0.514755 0.191E-01 0.017594 0.568E-03 42.2420 + 4 -193.526348 0.243E-02 0.520875 0.146E-01 0.017705 0.411E-03 53.6108 + 5 -193.526852 0.193E-02 0.523293 0.115E-01 0.017810 0.330E-03 64.6797 + 6 -193.526415 0.162E-02 0.520827 0.961E-02 0.017726 0.280E-03 75.7792 + 7 -193.527126 0.155E-02 0.525348 0.933E-02 0.017842 0.264E-03 84.9866 + 8 -193.527257 0.136E-02 0.526740 0.831E-02 0.017844 0.230E-03 96.0727 + 9 -193.528055 0.145E-02 0.530629 0.833E-02 0.018009 0.265E-03 106.3997 + 10 -193.528075 0.129E-02 0.530012 0.743E-02 0.018036 0.234E-03 113.1319 + 12 -193.527882 0.107E-02 0.528760 0.622E-02 0.017996 0.195E-03 121.9023 + 13 -193.527748 0.991E-03 0.527668 0.582E-02 0.017985 0.179E-03 125.8445 + 14 -193.527814 0.918E-03 0.528139 0.540E-02 0.017990 0.166E-03 135.7475 + 15 -193.528167 0.922E-03 0.530209 0.545E-02 0.018051 0.164E-03 142.8578 + 17 -193.528459 0.896E-03 0.531550 0.512E-02 0.018113 0.167E-03 146.3792 + 18 -193.528378 0.848E-03 0.531398 0.483E-02 0.018090 0.159E-03 154.6128 + 19 -193.528104 0.831E-03 0.529676 0.476E-02 0.018046 0.154E-03 159.4432 + 20 -193.528235 0.799E-03 0.530011 0.452E-02 0.018084 0.151E-03 170.0316 + 22 -193.528314 0.736E-03 0.530554 0.429E-02 0.018097 0.137E-03 175.9832 + 23 -193.527989 0.776E-03 0.528525 0.458E-02 0.018047 0.140E-03 177.6949 + 24 -193.528111 0.753E-03 0.529130 0.443E-02 0.018073 0.137E-03 182.7124 + 25 -193.528308 0.749E-03 0.530270 0.440E-02 0.018109 0.136E-03 186.4708 + 27 -193.528132 0.714E-03 0.529575 0.419E-02 0.018069 0.130E-03 196.7685 + 28 -193.528212 0.699E-03 0.530132 0.407E-02 0.018081 0.128E-03 204.0165 + 29 -193.528184 0.675E-03 0.529993 0.393E-02 0.018075 0.123E-03 215.1260 + 30 -193.528170 0.652E-03 0.529817 0.380E-02 0.018077 0.119E-03 220.0936 + 31 -193.528191 0.631E-03 0.529869 0.368E-02 0.018084 0.115E-03 221.8421 + 32 -193.528486 0.679E-03 0.531732 0.402E-02 0.018132 0.122E-03 231.4801 + 34 -193.528425 0.662E-03 0.531514 0.395E-02 0.018116 0.118E-03 240.3017 + 35 -193.528438 0.644E-03 0.531760 0.385E-02 0.018114 0.114E-03 244.3706 + 36 -193.528552 0.636E-03 0.532490 0.381E-02 0.018130 0.112E-03 246.7231 + 37 -193.528631 0.624E-03 0.533091 0.376E-02 0.018139 0.110E-03 248.4875 + 38 -193.528499 0.622E-03 0.532390 0.372E-02 0.018113 0.110E-03 251.4954 + 39 -193.528530 0.606E-03 0.532522 0.363E-02 0.018120 0.107E-03 254.4495 + 40 -193.528556 0.593E-03 0.532496 0.355E-02 0.018129 0.105E-03 256.3234 + 41 -193.528467 0.585E-03 0.531968 0.350E-02 0.018114 0.103E-03 262.9938 + 42 -193.528445 0.571E-03 0.531908 0.342E-02 0.018109 0.101E-03 270.2010 + 43 -193.528336 0.568E-03 0.531105 0.343E-02 0.018096 0.992E-04 277.5847 + 44 -193.528415 0.570E-03 0.531599 0.343E-02 0.018108 0.100E-03 278.7519 + 45 -193.528429 0.557E-03 0.531703 0.336E-02 0.018110 0.978E-04 281.6030 + 46 -193.528337 0.553E-03 0.531138 0.333E-02 0.018095 0.968E-04 283.8851 + 47 -193.528206 0.553E-03 0.530398 0.327E-02 0.018074 0.981E-04 289.8344 + 48 -193.528143 0.545E-03 0.530037 0.323E-02 0.018063 0.966E-04 293.6771 + 49 -193.528195 0.536E-03 0.530150 0.316E-02 0.018079 0.959E-04 296.4371 + 50 -193.528273 0.532E-03 0.530670 0.314E-02 0.018091 0.954E-04 299.6207 + 51 -193.528234 0.523E-03 0.530520 0.308E-02 0.018082 0.939E-04 301.1219 + 52 -193.528142 0.521E-03 0.530063 0.305E-02 0.018063 0.940E-04 306.2122 + 54 -193.528066 0.496E-03 0.529680 0.290E-02 0.018048 0.900E-04 309.1315 + 55 -193.528020 0.489E-03 0.529364 0.286E-02 0.018042 0.886E-04 312.8641 + 56 -193.528021 0.481E-03 0.529318 0.281E-02 0.018042 0.870E-04 314.0474 + 58 -193.528066 0.459E-03 0.529598 0.268E-02 0.018050 0.835E-04 317.0100 + 59 -193.528066 0.452E-03 0.529591 0.263E-02 0.018050 0.821E-04 319.2228 + 60 -193.528025 0.446E-03 0.529356 0.260E-02 0.018043 0.810E-04 320.9197 + 61 -193.527943 0.446E-03 0.528902 0.259E-02 0.018028 0.811E-04 324.8613 + 63 -193.527982 0.438E-03 0.529347 0.257E-02 0.018028 0.790E-04 330.3155 + 64 -193.527979 0.431E-03 0.529249 0.253E-02 0.018030 0.778E-04 332.1911 + 65 -193.527928 0.423E-03 0.528710 0.249E-02 0.018030 0.762E-04 333.2223 + 68 -193.527989 0.406E-03 0.529005 0.238E-02 0.018042 0.733E-04 336.5913 + 69 -193.527960 0.401E-03 0.528880 0.235E-02 0.018036 0.725E-04 338.8510 + 70 -193.527971 0.396E-03 0.528956 0.232E-02 0.018036 0.717E-04 340.4380 + 71 -193.527910 0.395E-03 0.528602 0.231E-02 0.018025 0.715E-04 343.3772 + 73 -193.527938 0.385E-03 0.528690 0.226E-02 0.018033 0.698E-04 347.3731 + 74 -193.528038 0.393E-03 0.529189 0.228E-02 0.018053 0.718E-04 348.8838 + 75 -193.528069 0.389E-03 0.529458 0.227E-02 0.018055 0.709E-04 352.0086 + 77 -193.528127 0.382E-03 0.529878 0.222E-02 0.018063 0.699E-04 359.2241 + 79 -193.528077 0.374E-03 0.529534 0.218E-02 0.018056 0.685E-04 360.8237 + 80 -193.528042 0.372E-03 0.529383 0.216E-02 0.018049 0.681E-04 364.8275 + 82 -193.527976 0.367E-03 0.529005 0.213E-02 0.018037 0.674E-04 369.4063 + 83 -193.527962 0.363E-03 0.528920 0.210E-02 0.018035 0.666E-04 370.4975 + 84 -193.528010 0.360E-03 0.529264 0.210E-02 0.018041 0.657E-04 372.1979 + 86 -193.528049 0.354E-03 0.529534 0.206E-02 0.018046 0.646E-04 375.1188 + 87 -193.527982 0.356E-03 0.529161 0.207E-02 0.018034 0.651E-04 377.0237 + 89 -193.527921 0.351E-03 0.528803 0.204E-02 0.018024 0.640E-04 380.2708 + 91 -193.527844 0.347E-03 0.528269 0.203E-02 0.018013 0.630E-04 384.5070 + 92 -193.527849 0.344E-03 0.528308 0.201E-02 0.018014 0.623E-04 385.7375 + 93 -193.527865 0.340E-03 0.528375 0.199E-02 0.018018 0.617E-04 388.2915 + 95 -193.527894 0.342E-03 0.528606 0.201E-02 0.018021 0.616E-04 389.7528 + 96 -193.527858 0.340E-03 0.528489 0.199E-02 0.018012 0.616E-04 392.5359 + 97 -193.527899 0.339E-03 0.528702 0.198E-02 0.018020 0.614E-04 393.8394 + 98 -193.527866 0.337E-03 0.528464 0.198E-02 0.018015 0.610E-04 396.3422 + 100 -193.527931 0.334E-03 0.528877 0.196E-02 0.018026 0.603E-04 398.3326 + 101 -193.527889 0.333E-03 0.528557 0.197E-02 0.018021 0.599E-04 401.3012 + 103 -193.527911 0.327E-03 0.528666 0.195E-02 0.018025 0.584E-04 403.6592 + 104 -193.527882 0.325E-03 0.528537 0.193E-02 0.018018 0.582E-04 406.2784 + 105 -193.527876 0.322E-03 0.528548 0.191E-02 0.018016 0.577E-04 408.0317 + 106 -193.527912 0.321E-03 0.528732 0.190E-02 0.018023 0.575E-04 411.0861 + 110 -193.527851 0.316E-03 0.528385 0.187E-02 0.018012 0.567E-04 414.4983 + 111 -193.527897 0.314E-03 0.528524 0.185E-02 0.018024 0.564E-04 416.1541 + 113 -193.527891 0.309E-03 0.528474 0.182E-02 0.018024 0.555E-04 419.2729 + 114 -193.527882 0.306E-03 0.528419 0.181E-02 0.018022 0.550E-04 422.3802 + 115 -193.527883 0.304E-03 0.528455 0.179E-02 0.018021 0.546E-04 425.5358 + 118 -193.527896 0.297E-03 0.528484 0.175E-02 0.018025 0.534E-04 427.9629 + 120 -193.527900 0.292E-03 0.528445 0.172E-02 0.018028 0.527E-04 430.0758 + 121 -193.527894 0.290E-03 0.528399 0.171E-02 0.018027 0.523E-04 433.1066 + 123 -193.527779 0.290E-03 0.527689 0.170E-02 0.018009 0.523E-04 434.8984 + 124 -193.527750 0.289E-03 0.527523 0.170E-02 0.018003 0.522E-04 437.3542 + 125 -193.527826 0.297E-03 0.527946 0.174E-02 0.018018 0.539E-04 438.5240 + 126 -193.527821 0.294E-03 0.527982 0.172E-02 0.018015 0.536E-04 442.0559 + 127 -193.527861 0.295E-03 0.528221 0.173E-02 0.018022 0.536E-04 444.0198 + 128 -193.527878 0.293E-03 0.528368 0.172E-02 0.018024 0.533E-04 446.0684 + 131 -193.527894 0.290E-03 0.528428 0.170E-02 0.018028 0.527E-04 447.3104 + 133 -193.527894 0.288E-03 0.528569 0.169E-02 0.018023 0.521E-04 448.8020 + 135 -193.527874 0.285E-03 0.528504 0.167E-02 0.018018 0.517E-04 450.3359 + 136 -193.527880 0.283E-03 0.528563 0.166E-02 0.018018 0.513E-04 452.4444 + 137 -193.527895 0.281E-03 0.528649 0.165E-02 0.018021 0.510E-04 454.4412 + 138 -193.527879 0.280E-03 0.528529 0.164E-02 0.018019 0.507E-04 455.6693 + 139 -193.527849 0.279E-03 0.528353 0.164E-02 0.018013 0.506E-04 456.6987 + 141 -193.527815 0.278E-03 0.528155 0.164E-02 0.018007 0.502E-04 459.8036 + 143 -193.527813 0.273E-03 0.528137 0.160E-02 0.018007 0.495E-04 462.2928 + 144 -193.527800 0.271E-03 0.528135 0.159E-02 0.018003 0.494E-04 466.6064 + 149 -193.527822 0.265E-03 0.528245 0.156E-02 0.018007 0.482E-04 470.1762 + 150 -193.527792 0.265E-03 0.528077 0.155E-02 0.018001 0.482E-04 473.8140 + 152 -193.527875 0.268E-03 0.528517 0.157E-02 0.018018 0.487E-04 475.2259 + 153 -193.527898 0.267E-03 0.528703 0.157E-02 0.018020 0.485E-04 476.9280 + 154 -193.527887 0.266E-03 0.528660 0.156E-02 0.018018 0.482E-04 478.1339 + 155 -193.527896 0.264E-03 0.528744 0.155E-02 0.018018 0.479E-04 479.9217 + 156 -193.527880 0.263E-03 0.528651 0.154E-02 0.018016 0.477E-04 481.2915 + 157 -193.527869 0.261E-03 0.528583 0.154E-02 0.018014 0.474E-04 482.3487 + 158 -193.527870 0.258E-03 0.528640 0.152E-02 0.018013 0.464E-04 483.8021 + 159 -193.527878 0.256E-03 0.528684 0.151E-02 0.018014 0.461E-04 484.8484 + 160 -193.527877 0.254E-03 0.528677 0.150E-02 0.018014 0.458E-04 486.1250 + 161 -193.527875 0.253E-03 0.528656 0.150E-02 0.018014 0.455E-04 488.4222 + 163 -193.527845 0.253E-03 0.528479 0.150E-02 0.018008 0.454E-04 489.5451 + 165 -193.527812 0.252E-03 0.528264 0.150E-02 0.018003 0.452E-04 491.3258 + 167 -193.527842 0.251E-03 0.528485 0.149E-02 0.018007 0.449E-04 492.3749 + 168 -193.527856 0.250E-03 0.528564 0.148E-02 0.018010 0.447E-04 495.3191 + 170 -193.527834 0.247E-03 0.528466 0.147E-02 0.018005 0.443E-04 497.6892 + 171 -193.527785 0.243E-03 0.528265 0.144E-02 0.017994 0.436E-04 498.7892 + 172 -193.527780 0.242E-03 0.528220 0.143E-02 0.017993 0.433E-04 500.2581 + 173 -193.527757 0.241E-03 0.528092 0.143E-02 0.017989 0.433E-04 501.9151 + 174 -193.527741 0.240E-03 0.527991 0.143E-02 0.017986 0.431E-04 504.9341 + 175 -193.527723 0.240E-03 0.527901 0.142E-02 0.017983 0.430E-04 506.5853 + 177 -193.527724 0.238E-03 0.527932 0.141E-02 0.017982 0.427E-04 508.4113 + 181 -193.527743 0.233E-03 0.528047 0.139E-02 0.017985 0.419E-04 511.2920 + 182 -193.527727 0.233E-03 0.527974 0.138E-02 0.017982 0.418E-04 512.4704 + 185 -193.527716 0.232E-03 0.527926 0.137E-02 0.017979 0.417E-04 514.6138 + 188 -193.527718 0.229E-03 0.527915 0.136E-02 0.017980 0.412E-04 516.1612 + 189 -193.527709 0.228E-03 0.527835 0.135E-02 0.017980 0.410E-04 517.8414 + 190 -193.527703 0.227E-03 0.527795 0.135E-02 0.017979 0.408E-04 519.9921 + 192 -193.527703 0.224E-03 0.527782 0.133E-02 0.017979 0.404E-04 523.0032 + 193 -193.527719 0.224E-03 0.527865 0.133E-02 0.017982 0.403E-04 524.0781 + 194 -193.527714 0.220E-03 0.527913 0.131E-02 0.017979 0.397E-04 525.1378 + 195 -193.527714 0.219E-03 0.527928 0.130E-02 0.017978 0.395E-04 526.2347 + 198 -193.527749 0.217E-03 0.528104 0.129E-02 0.017985 0.393E-04 528.4140 + 199 -193.527728 0.217E-03 0.527969 0.129E-02 0.017982 0.393E-04 530.1245 + 201 -193.527730 0.215E-03 0.527957 0.128E-02 0.017983 0.389E-04 531.1753 + 203 -193.527773 0.216E-03 0.528188 0.127E-02 0.017991 0.389E-04 532.8029 + 204 -193.527792 0.215E-03 0.528255 0.127E-02 0.017995 0.390E-04 534.2530 + 208 -193.527783 0.212E-03 0.528154 0.125E-02 0.017995 0.384E-04 535.8137 + 210 -193.527838 0.216E-03 0.528487 0.128E-02 0.018004 0.390E-04 540.6780 + 214 -193.527819 0.213E-03 0.528397 0.126E-02 0.018001 0.385E-04 542.3471 + 215 -193.527841 0.213E-03 0.528512 0.126E-02 0.018005 0.385E-04 543.9649 + 217 -193.527842 0.211E-03 0.528529 0.125E-02 0.018005 0.382E-04 546.3509 + 220 -193.527854 0.209E-03 0.528605 0.123E-02 0.018006 0.377E-04 550.0564 + 224 -193.527863 0.207E-03 0.528621 0.122E-02 0.018009 0.376E-04 552.6319 + 226 -193.527847 0.206E-03 0.528548 0.121E-02 0.018006 0.373E-04 554.3208 + 228 -193.527851 0.204E-03 0.528565 0.120E-02 0.018007 0.371E-04 556.3865 + 229 -193.527840 0.204E-03 0.528505 0.120E-02 0.018004 0.370E-04 557.4678 + 231 -193.527822 0.202E-03 0.528396 0.119E-02 0.018002 0.367E-04 561.1219 + 232 -193.527817 0.202E-03 0.528361 0.118E-02 0.018001 0.366E-04 562.1681 + 237 -193.527829 0.199E-03 0.528409 0.116E-02 0.018004 0.362E-04 565.6102 + 239 -193.527824 0.198E-03 0.528405 0.116E-02 0.018002 0.362E-04 567.0014 + 242 -193.527836 0.196E-03 0.528433 0.114E-02 0.018006 0.359E-04 570.1790 + 244 -193.527816 0.195E-03 0.528309 0.114E-02 0.018003 0.357E-04 571.3613 + 248 -193.527893 0.198E-03 0.528754 0.115E-02 0.018016 0.361E-04 572.9003 + 250 -193.527877 0.197E-03 0.528688 0.115E-02 0.018013 0.361E-04 574.4311 + 251 -193.527876 0.197E-03 0.528690 0.114E-02 0.018012 0.359E-04 575.7764 + 255 -193.527847 0.195E-03 0.528530 0.113E-02 0.018007 0.357E-04 581.2378 + 258 -193.527844 0.195E-03 0.528541 0.113E-02 0.018006 0.356E-04 582.7696 + 260 -193.527835 0.194E-03 0.528501 0.113E-02 0.018004 0.355E-04 586.3679 + 264 -193.527839 0.193E-03 0.528492 0.112E-02 0.018006 0.354E-04 587.8470 + 266 -193.527832 0.192E-03 0.528453 0.111E-02 0.018005 0.351E-04 589.7936 + 267 -193.527820 0.191E-03 0.528394 0.111E-02 0.018002 0.351E-04 591.4672 + 269 -193.527821 0.190E-03 0.528436 0.110E-02 0.018002 0.349E-04 592.5316 + 270 -193.527843 0.191E-03 0.528563 0.110E-02 0.018005 0.350E-04 595.1320 + 273 -193.527857 0.190E-03 0.528608 0.110E-02 0.018009 0.349E-04 596.2544 + 277 -193.527846 0.189E-03 0.528537 0.109E-02 0.018007 0.346E-04 597.3516 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.800748896809929E-002 + ------- + +.. >>>>> [ RES MEM : 4.979568 GB ] [ VIRT MEM : 15.343964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.074842 s ] [ CPU TIME: 120715.692323 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.979568 GB ] [ VIRT MEM : 15.343964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.099201 s ] [ CPU TIME: 120718.809614 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8690893463820933 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.43218359 +# PT2 -0.09566462 0.00018553 +# rPT2 -0.09397241 0.00018225 +# +# E+PT2 -193.52784821 0.00018553 +# E+rPT2 -193.52615600 0.00018225 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.671986209188371E-003 + E = -193.432183594655 + Variance = 0.528559002284100 +/- 1.070569245676772E-003 + PT norm = 0.134191985483856 +/- 1.269629915033895E-004 + PT2 = -9.566461554730818E-002 +/- 1.855323576291476E-004 + rPT2 = -9.397240843903651E-002 +/- 1.822504840482186E-004 + E+PT2 = -193.527848210203 +/- 1.855323576291476E-004 + E+rPT2 = -193.526156003094 +/- 1.822504840482186E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.001303256341 + Vee = 219.419009099063 + Vecp = 0.000000000000000E+000 + T = 193.260094585579 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1019 -193.54507204 + -0.1113 -193.54377356 + -0.1240 -193.54555892 + -0.1456 -193.54494722 + -0.1783 -193.54498271 + -0.2215 -193.54467559 + -0.2710 -193.54423606 + =========== =================== + +* Number of unique alpha determinants 166591 +* Number of unique beta determinants 166605 + +.. >>>>> [ RES MEM : 3.773075 GB ] [ VIRT MEM : 14.313786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 986.530924 s ] [ CPU TIME: 121568.916187 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.546517215669155 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4321835947 0.005672 0.205E-02 + 1 -193.4411653870 0.006105 0.121E-03 + 2 -193.4413230353 0.005915 0.745E-05 + 3 -193.4413450364 0.005903 0.999E-06 + 4 -193.4413479806 0.005874 0.194E-06 + 5 -193.4413484905 0.005853 0.387E-07 + 6 -193.4413485999 0.005846 0.718E-08 + 7 -193.4413486191 0.005843 0.917E-09 + 8 -193.4413486214 0.005843 0.118E-09 + 9 -193.4413486217 0.005843 0.120E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.504227 GB ] [ VIRT MEM : 17.930523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1034.187154 s ] [ CPU TIME: 126788.831878 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.886993 GB ] [ VIRT MEM : 14.407070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1034.425398 s ] [ CPU TIME: 126806.497272 s ] <<<<< .. + +* Energy of state 1 -193.4413486217043 +* S^2 of state 1 0.5842527808846442E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.870438 GB ] [ VIRT MEM : 14.407070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1047.090911 s ] [ CPU TIME: 126991.552707 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.930439 GB ] [ VIRT MEM : 14.458187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1047.889157 s ] [ CPU TIME: 127082.552063 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -193.4413486217043 + +.. >>>>> [ RES MEM : 4.263065 GB ] [ VIRT MEM : 14.827160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1048.606715 s ] [ CPU TIME: 127174.395211 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.263962 GB ] [ VIRT MEM : 14.827160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1048.643886 s ] [ CPU TIME: 127179.150859 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 +* Number of tasks 3076743 +* Number of fragmented tasks 19568 +* Number of threads for PT2 128 +* Memory (Gb) 41.86586061216891 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.531229 0.275E-02 0.511599 0.179E-01 0.016399 0.406E-03 123.3460 + 4 -193.530141 0.219E-02 0.504795 0.142E-01 0.016221 0.328E-03 157.1147 + 5 -193.529728 0.171E-02 0.501373 0.114E-01 0.016170 0.254E-03 188.9676 + 6 -193.528942 0.161E-02 0.496599 0.104E-01 0.016031 0.251E-03 222.1330 + 7 -193.529236 0.139E-02 0.499236 0.927E-02 0.016056 0.211E-03 249.1239 + 8 -193.529110 0.120E-02 0.498908 0.798E-02 0.016018 0.186E-03 281.7478 + 9 -193.529410 0.110E-02 0.500783 0.724E-02 0.016066 0.173E-03 314.2985 + 10 -193.529303 0.988E-03 0.499682 0.655E-02 0.016061 0.154E-03 319.7265 + 11 -193.529240 0.889E-03 0.499256 0.591E-02 0.016052 0.138E-03 328.5415 + 12 -193.528959 0.843E-03 0.497381 0.561E-02 0.016012 0.130E-03 355.3348 + 13 -193.528767 0.799E-03 0.495810 0.540E-02 0.015996 0.121E-03 365.8295 + 14 -193.529355 0.951E-03 0.499079 0.600E-02 0.016102 0.155E-03 388.2948 + 15 -193.529133 0.908E-03 0.497815 0.569E-02 0.016060 0.151E-03 411.2076 + 17 -193.528944 0.818E-03 0.496555 0.520E-02 0.016029 0.134E-03 416.6952 + 18 -193.529000 0.772E-03 0.496920 0.491E-02 0.016040 0.127E-03 439.9868 + 19 -193.528887 0.733E-03 0.496164 0.466E-02 0.016025 0.120E-03 466.1030 + 20 -193.528988 0.702E-03 0.496622 0.444E-02 0.016047 0.116E-03 491.8304 + 21 -193.529117 0.680E-03 0.497660 0.435E-02 0.016063 0.112E-03 496.5668 + 22 -193.529166 0.651E-03 0.498263 0.418E-02 0.016060 0.107E-03 507.3544 + 23 -193.529269 0.630E-03 0.498546 0.401E-02 0.016087 0.106E-03 520.9391 + 24 -193.529067 0.637E-03 0.497223 0.406E-02 0.016055 0.106E-03 531.1489 + 25 -193.529125 0.613E-03 0.497407 0.390E-02 0.016070 0.103E-03 539.6361 + 26 -193.528925 0.623E-03 0.496261 0.392E-02 0.016037 0.104E-03 544.7294 + 27 -193.528946 0.599E-03 0.496183 0.377E-02 0.016046 0.101E-03 569.2316 + 28 -193.528895 0.581E-03 0.495575 0.366E-02 0.016046 0.986E-04 592.0029 + 29 -193.528878 0.560E-03 0.495524 0.353E-02 0.016040 0.952E-04 613.9231 + 30 -193.528964 0.548E-03 0.495958 0.344E-02 0.016059 0.939E-04 633.7138 + 31 -193.528837 0.545E-03 0.494931 0.348E-02 0.016046 0.917E-04 640.0131 + 32 -193.528722 0.544E-03 0.494386 0.342E-02 0.016022 0.932E-04 659.4049 + 33 -193.528677 0.529E-03 0.494110 0.333E-02 0.016015 0.907E-04 667.3964 + 34 -193.528803 0.526E-03 0.495000 0.332E-02 0.016032 0.896E-04 691.7247 + 35 -193.528867 0.515E-03 0.495475 0.326E-02 0.016040 0.873E-04 698.8900 + 36 -193.528784 0.507E-03 0.495123 0.319E-02 0.016022 0.868E-04 708.9948 + 37 -193.528881 0.503E-03 0.495630 0.314E-02 0.016041 0.865E-04 712.1366 + 38 -193.528940 0.493E-03 0.495709 0.306E-02 0.016058 0.860E-04 720.6093 + 39 -193.528876 0.483E-03 0.495414 0.300E-02 0.016045 0.836E-04 725.4788 + 40 -193.529046 0.500E-03 0.496502 0.312E-02 0.016072 0.861E-04 735.7293 + 41 -193.528942 0.499E-03 0.495872 0.311E-02 0.016055 0.858E-04 753.0545 + 42 -193.528956 0.487E-03 0.495842 0.303E-02 0.016062 0.840E-04 774.3415 + 43 -193.529003 0.481E-03 0.496012 0.297E-02 0.016074 0.839E-04 794.5110 + 44 -193.528964 0.472E-03 0.495734 0.291E-02 0.016069 0.821E-04 798.2399 + 45 -193.528974 0.461E-03 0.496072 0.285E-02 0.016065 0.805E-04 802.9739 + 46 -193.528884 0.460E-03 0.495442 0.286E-02 0.016054 0.796E-04 808.5815 + 47 -193.529004 0.456E-03 0.496174 0.283E-02 0.016074 0.787E-04 826.7404 + 48 -193.528906 0.457E-03 0.495559 0.284E-02 0.016058 0.786E-04 830.8012 + 49 -193.528852 0.451E-03 0.495280 0.280E-02 0.016047 0.778E-04 838.9202 + 50 -193.528820 0.450E-03 0.495038 0.281E-02 0.016043 0.769E-04 849.2077 + 51 -193.528853 0.443E-03 0.495278 0.276E-02 0.016047 0.755E-04 857.5563 + 52 -193.528929 0.441E-03 0.495677 0.274E-02 0.016062 0.754E-04 864.7283 + 53 -193.528990 0.437E-03 0.496131 0.272E-02 0.016069 0.743E-04 868.1298 + 54 -193.529086 0.439E-03 0.496763 0.275E-02 0.016083 0.743E-04 878.7832 + 55 -193.528941 0.442E-03 0.495896 0.276E-02 0.016059 0.751E-04 883.3198 + 56 -193.529013 0.440E-03 0.496475 0.277E-02 0.016067 0.742E-04 888.6507 + 58 -193.528901 0.433E-03 0.495714 0.273E-02 0.016051 0.726E-04 896.7199 + 59 -193.528875 0.427E-03 0.495472 0.270E-02 0.016049 0.714E-04 898.5665 + 60 -193.528911 0.421E-03 0.495642 0.266E-02 0.016056 0.705E-04 906.8305 + 61 -193.528892 0.414E-03 0.495545 0.261E-02 0.016052 0.695E-04 910.5241 + 62 -193.528980 0.413E-03 0.496147 0.259E-02 0.016065 0.698E-04 914.7416 + 63 -193.528971 0.407E-03 0.495892 0.256E-02 0.016069 0.688E-04 924.2371 + 64 -193.528969 0.400E-03 0.495806 0.252E-02 0.016072 0.678E-04 929.1697 + 66 -193.529089 0.400E-03 0.496466 0.252E-02 0.016094 0.678E-04 933.6290 + 67 -193.529024 0.399E-03 0.496111 0.251E-02 0.016082 0.679E-04 941.8468 + 68 -193.528973 0.397E-03 0.495812 0.249E-02 0.016073 0.675E-04 953.1757 + 70 -193.529038 0.392E-03 0.496067 0.244E-02 0.016088 0.677E-04 956.6995 + 71 -193.529069 0.388E-03 0.496194 0.241E-02 0.016096 0.671E-04 962.4832 + 73 -193.529033 0.378E-03 0.495946 0.235E-02 0.016091 0.654E-04 970.0586 + 74 -193.529060 0.374E-03 0.495997 0.232E-02 0.016098 0.649E-04 980.9456 + 75 -193.528988 0.376E-03 0.495567 0.232E-02 0.016086 0.651E-04 988.1993 + 77 -193.529087 0.376E-03 0.496230 0.233E-02 0.016101 0.650E-04 997.3866 + 78 -193.529044 0.374E-03 0.495980 0.231E-02 0.016094 0.647E-04 1002.7272 + 80 -193.529069 0.365E-03 0.496131 0.225E-02 0.016098 0.634E-04 1016.9944 + 81 -193.529060 0.360E-03 0.496017 0.223E-02 0.016098 0.626E-04 1019.5600 + 82 -193.529037 0.357E-03 0.495966 0.220E-02 0.016091 0.622E-04 1028.0429 + 83 -193.528992 0.355E-03 0.495637 0.220E-02 0.016085 0.617E-04 1030.4797 + 84 -193.529036 0.354E-03 0.495784 0.218E-02 0.016096 0.619E-04 1036.9643 + 85 -193.528951 0.355E-03 0.495260 0.219E-02 0.016083 0.617E-04 1041.6009 + 86 -193.528934 0.351E-03 0.495193 0.217E-02 0.016079 0.611E-04 1046.4230 + 87 -193.528863 0.354E-03 0.494746 0.219E-02 0.016067 0.615E-04 1052.6768 + 88 -193.528948 0.361E-03 0.495267 0.223E-02 0.016082 0.625E-04 1055.2001 + 89 -193.528946 0.357E-03 0.495230 0.220E-02 0.016082 0.618E-04 1059.4733 + 91 -193.528943 0.350E-03 0.495241 0.216E-02 0.016080 0.607E-04 1072.9488 + 92 -193.528940 0.346E-03 0.495270 0.214E-02 0.016078 0.601E-04 1077.3555 + 93 -193.528907 0.344E-03 0.495129 0.212E-02 0.016071 0.599E-04 1082.5869 + 94 -193.528893 0.341E-03 0.494999 0.209E-02 0.016071 0.593E-04 1084.9329 + 95 -193.528829 0.343E-03 0.494631 0.210E-02 0.016059 0.598E-04 1088.8328 + 96 -193.528863 0.341E-03 0.494793 0.209E-02 0.016066 0.596E-04 1091.4717 + 97 -193.528930 0.344E-03 0.495197 0.210E-02 0.016078 0.601E-04 1098.4906 + 98 -193.528960 0.342E-03 0.495386 0.209E-02 0.016082 0.596E-04 1102.6366 + 100 -193.528979 0.342E-03 0.495544 0.210E-02 0.016084 0.596E-04 1104.9088 + 101 -193.529008 0.340E-03 0.495743 0.209E-02 0.016089 0.592E-04 1109.7212 + 102 -193.528982 0.336E-03 0.495626 0.206E-02 0.016083 0.586E-04 1112.2859 + 103 -193.529013 0.335E-03 0.495761 0.204E-02 0.016089 0.584E-04 1118.5239 + 104 -193.529049 0.333E-03 0.495917 0.203E-02 0.016098 0.584E-04 1123.2409 + 105 -193.529098 0.334E-03 0.496195 0.203E-02 0.016107 0.585E-04 1128.4767 + 106 -193.529134 0.332E-03 0.496384 0.202E-02 0.016114 0.584E-04 1132.3058 + 107 -193.529135 0.329E-03 0.496356 0.200E-02 0.016115 0.579E-04 1139.3460 + 110 -193.529081 0.323E-03 0.496165 0.196E-02 0.016101 0.569E-04 1145.5591 + 111 -193.529102 0.320E-03 0.496293 0.194E-02 0.016105 0.565E-04 1149.1354 + 112 -193.529132 0.317E-03 0.496471 0.192E-02 0.016110 0.560E-04 1153.2124 + 113 -193.529102 0.316E-03 0.496287 0.192E-02 0.016105 0.557E-04 1156.8682 + 114 -193.529110 0.313E-03 0.496312 0.190E-02 0.016107 0.553E-04 1163.4728 + 115 -193.529092 0.311E-03 0.496175 0.189E-02 0.016105 0.548E-04 1166.3683 + 117 -193.529145 0.310E-03 0.496470 0.188E-02 0.016115 0.548E-04 1170.0026 + 118 -193.529144 0.307E-03 0.496512 0.186E-02 0.016113 0.543E-04 1175.5924 + 119 -193.529117 0.306E-03 0.496421 0.185E-02 0.016107 0.542E-04 1176.9015 + 120 -193.529178 0.310E-03 0.496842 0.187E-02 0.016115 0.552E-04 1184.3234 + 122 -193.529237 0.311E-03 0.497212 0.186E-02 0.016126 0.557E-04 1186.9394 + 123 -193.529201 0.310E-03 0.496919 0.187E-02 0.016122 0.553E-04 1192.1648 + 124 -193.529153 0.311E-03 0.496649 0.188E-02 0.016113 0.555E-04 1197.0570 + 125 -193.529174 0.310E-03 0.496737 0.186E-02 0.016118 0.553E-04 1199.9070 + 126 -193.529157 0.308E-03 0.496632 0.185E-02 0.016116 0.549E-04 1207.8119 + 128 -193.529127 0.305E-03 0.496432 0.185E-02 0.016112 0.542E-04 1211.3389 + 129 -193.529135 0.303E-03 0.496466 0.183E-02 0.016113 0.538E-04 1213.3750 + 131 -193.529206 0.303E-03 0.496885 0.183E-02 0.016126 0.540E-04 1214.8063 + 133 -193.529215 0.299E-03 0.496921 0.180E-02 0.016127 0.532E-04 1219.9114 + 134 -193.529215 0.297E-03 0.496870 0.179E-02 0.016129 0.528E-04 1223.6904 + 135 -193.529184 0.296E-03 0.496699 0.179E-02 0.016124 0.527E-04 1225.3396 + 136 -193.529177 0.297E-03 0.496685 0.179E-02 0.016121 0.526E-04 1227.3901 + 137 -193.529161 0.295E-03 0.496613 0.177E-02 0.016117 0.524E-04 1234.0804 + 138 -193.529131 0.294E-03 0.496410 0.177E-02 0.016113 0.522E-04 1239.3086 + 141 -193.529198 0.291E-03 0.496723 0.175E-02 0.016127 0.517E-04 1241.5538 + 142 -193.529123 0.298E-03 0.496281 0.179E-02 0.016114 0.529E-04 1245.7937 + 143 -193.529154 0.298E-03 0.496476 0.179E-02 0.016119 0.528E-04 1249.8620 + 144 -193.529141 0.296E-03 0.496398 0.178E-02 0.016117 0.525E-04 1250.9473 + 145 -193.529131 0.292E-03 0.496340 0.175E-02 0.016115 0.519E-04 1254.7423 + 147 -193.529136 0.289E-03 0.496368 0.173E-02 0.016116 0.513E-04 1260.4742 + 148 -193.529131 0.287E-03 0.496337 0.172E-02 0.016115 0.509E-04 1261.7838 + 149 -193.529158 0.286E-03 0.496492 0.171E-02 0.016119 0.508E-04 1264.5501 + 150 -193.529170 0.284E-03 0.496567 0.170E-02 0.016122 0.505E-04 1268.9959 + 151 -193.529164 0.283E-03 0.496571 0.169E-02 0.016120 0.502E-04 1270.3216 + 152 -193.529137 0.282E-03 0.496440 0.168E-02 0.016114 0.502E-04 1275.3276 + 153 -193.529161 0.281E-03 0.496621 0.168E-02 0.016117 0.499E-04 1278.0563 + 154 -193.529172 0.279E-03 0.496717 0.167E-02 0.016119 0.496E-04 1283.1726 + 155 -193.529170 0.276E-03 0.496661 0.165E-02 0.016120 0.493E-04 1285.9165 + 156 -193.529174 0.274E-03 0.496668 0.164E-02 0.016121 0.491E-04 1290.5933 + 157 -193.529149 0.274E-03 0.496520 0.163E-02 0.016117 0.490E-04 1291.7034 + 159 -193.529120 0.272E-03 0.496352 0.162E-02 0.016112 0.487E-04 1297.6938 + 160 -193.529131 0.271E-03 0.496371 0.161E-02 0.016115 0.484E-04 1301.2832 + 161 -193.529094 0.271E-03 0.496150 0.162E-02 0.016109 0.486E-04 1302.9488 + 162 -193.529112 0.270E-03 0.496310 0.161E-02 0.016110 0.483E-04 1305.0550 + 165 -193.529102 0.262E-03 0.496270 0.157E-02 0.016108 0.467E-04 1312.1032 + 167 -193.529153 0.262E-03 0.496569 0.157E-02 0.016117 0.466E-04 1316.9357 + 168 -193.529134 0.261E-03 0.496431 0.157E-02 0.016115 0.464E-04 1318.6533 + 169 -193.529151 0.260E-03 0.496540 0.156E-02 0.016118 0.462E-04 1320.3666 + 170 -193.529125 0.260E-03 0.496369 0.156E-02 0.016114 0.461E-04 1325.6636 + 171 -193.529135 0.259E-03 0.496485 0.156E-02 0.016114 0.458E-04 1330.2062 + 172 -193.529159 0.258E-03 0.496648 0.156E-02 0.016117 0.457E-04 1333.9887 + 174 -193.529159 0.256E-03 0.496650 0.155E-02 0.016117 0.453E-04 1337.8473 + 175 -193.529137 0.256E-03 0.496513 0.154E-02 0.016114 0.452E-04 1340.8783 + 176 -193.529163 0.256E-03 0.496666 0.154E-02 0.016119 0.452E-04 1343.9007 + 177 -193.529199 0.257E-03 0.496883 0.155E-02 0.016125 0.453E-04 1347.9278 + 181 -193.529177 0.249E-03 0.496787 0.151E-02 0.016120 0.439E-04 1351.9953 + 182 -193.529195 0.248E-03 0.496852 0.150E-02 0.016125 0.439E-04 1357.9103 + 184 -193.529202 0.246E-03 0.496879 0.148E-02 0.016127 0.435E-04 1359.6269 + 185 -193.529200 0.244E-03 0.496825 0.148E-02 0.016127 0.433E-04 1363.6770 + 188 -193.529200 0.238E-03 0.496786 0.144E-02 0.016129 0.421E-04 1366.0548 + 189 -193.529202 0.236E-03 0.496784 0.143E-02 0.016129 0.419E-04 1368.5904 + 190 -193.529218 0.236E-03 0.496886 0.143E-02 0.016132 0.417E-04 1373.0803 + 191 -193.529249 0.237E-03 0.497061 0.143E-02 0.016137 0.419E-04 1375.9699 + 192 -193.529229 0.236E-03 0.496954 0.143E-02 0.016133 0.418E-04 1379.7406 + 194 -193.529255 0.235E-03 0.497102 0.142E-02 0.016139 0.416E-04 1386.0561 + 196 -193.529185 0.235E-03 0.496630 0.142E-02 0.016128 0.415E-04 1389.1639 + 197 -193.529187 0.234E-03 0.496650 0.141E-02 0.016128 0.413E-04 1393.0753 + 199 -193.529215 0.232E-03 0.496768 0.140E-02 0.016135 0.411E-04 1396.3724 + 201 -193.529201 0.231E-03 0.496653 0.139E-02 0.016133 0.408E-04 1399.4866 + 203 -193.529235 0.230E-03 0.496851 0.139E-02 0.016139 0.407E-04 1404.2737 + 205 -193.529225 0.229E-03 0.496726 0.138E-02 0.016139 0.404E-04 1408.9730 + 207 -193.529226 0.227E-03 0.496742 0.137E-02 0.016139 0.401E-04 1410.5872 + 208 -193.529202 0.227E-03 0.496619 0.137E-02 0.016134 0.402E-04 1414.3190 + 213 -193.529188 0.223E-03 0.496531 0.134E-02 0.016132 0.395E-04 1418.4540 + 214 -193.529204 0.222E-03 0.496630 0.134E-02 0.016135 0.394E-04 1421.0934 + 215 -193.529176 0.223E-03 0.496457 0.134E-02 0.016130 0.395E-04 1425.3317 + 216 -193.529188 0.221E-03 0.496485 0.133E-02 0.016133 0.393E-04 1428.7277 + 218 -193.529180 0.219E-03 0.496419 0.132E-02 0.016133 0.390E-04 1434.7203 + 221 -193.529219 0.218E-03 0.496647 0.131E-02 0.016140 0.387E-04 1440.7063 + 222 -193.529207 0.217E-03 0.496598 0.130E-02 0.016137 0.386E-04 1441.7827 + 223 -193.529202 0.216E-03 0.496557 0.130E-02 0.016136 0.384E-04 1444.9123 + 224 -193.529209 0.215E-03 0.496571 0.129E-02 0.016138 0.383E-04 1446.0006 + 226 -193.529206 0.213E-03 0.496585 0.128E-02 0.016137 0.380E-04 1448.4693 + 228 -193.529179 0.212E-03 0.496456 0.127E-02 0.016131 0.379E-04 1455.9956 + 230 -193.529173 0.209E-03 0.496400 0.125E-02 0.016131 0.374E-04 1460.6071 + 231 -193.529151 0.209E-03 0.496261 0.125E-02 0.016127 0.374E-04 1462.4613 + 232 -193.529154 0.209E-03 0.496304 0.125E-02 0.016127 0.373E-04 1466.4620 + 234 -193.529177 0.208E-03 0.496444 0.124E-02 0.016131 0.371E-04 1471.3153 + 236 -193.529165 0.206E-03 0.496374 0.123E-02 0.016129 0.368E-04 1473.3611 + 237 -193.529181 0.206E-03 0.496501 0.124E-02 0.016131 0.368E-04 1474.9499 + 239 -193.529149 0.205E-03 0.496324 0.123E-02 0.016125 0.367E-04 1475.9641 + 242 -193.529145 0.204E-03 0.496292 0.122E-02 0.016125 0.364E-04 1480.9432 + 244 -193.529141 0.201E-03 0.496272 0.120E-02 0.016124 0.360E-04 1486.1465 + 245 -193.529142 0.200E-03 0.496291 0.119E-02 0.016124 0.359E-04 1487.1519 + 247 -193.529157 0.198E-03 0.496423 0.119E-02 0.016125 0.356E-04 1489.5723 + 249 -193.529168 0.197E-03 0.496476 0.118E-02 0.016128 0.354E-04 1490.5949 + 250 -193.529161 0.197E-03 0.496427 0.118E-02 0.016126 0.353E-04 1494.6987 + 251 -193.529178 0.197E-03 0.496528 0.118E-02 0.016129 0.353E-04 1496.9686 + 252 -193.529164 0.197E-03 0.496436 0.118E-02 0.016127 0.352E-04 1501.4998 + 254 -193.529148 0.195E-03 0.496340 0.117E-02 0.016124 0.350E-04 1503.4338 + 257 -193.529121 0.194E-03 0.496184 0.117E-02 0.016120 0.347E-04 1510.0858 + 258 -193.529118 0.193E-03 0.496152 0.116E-02 0.016120 0.346E-04 1511.3869 + 259 -193.529104 0.191E-03 0.496130 0.115E-02 0.016115 0.342E-04 1516.8050 + 263 -193.529122 0.189E-03 0.496227 0.114E-02 0.016118 0.338E-04 1522.9004 + 264 -193.529133 0.189E-03 0.496309 0.114E-02 0.016119 0.337E-04 1525.2015 + 265 -193.529129 0.188E-03 0.496289 0.113E-02 0.016119 0.336E-04 1527.3707 + 266 -193.529139 0.188E-03 0.496392 0.113E-02 0.016119 0.335E-04 1531.5064 + 269 -193.529100 0.187E-03 0.496133 0.113E-02 0.016113 0.334E-04 1536.4395 + 270 -193.529120 0.188E-03 0.496255 0.113E-02 0.016116 0.335E-04 1538.7908 + 272 -193.529124 0.187E-03 0.496240 0.113E-02 0.016118 0.333E-04 1544.8704 + 274 -193.529145 0.187E-03 0.496369 0.113E-02 0.016122 0.334E-04 1546.7795 + 276 -193.529141 0.186E-03 0.496337 0.112E-02 0.016121 0.332E-04 1549.9314 + 277 -193.529150 0.186E-03 0.496393 0.112E-02 0.016123 0.332E-04 1552.2697 + 280 -193.529170 0.185E-03 0.496521 0.111E-02 0.016126 0.330E-04 1556.4995 + 281 -193.529146 0.186E-03 0.496370 0.112E-02 0.016122 0.331E-04 1561.1800 + 286 -193.529130 0.184E-03 0.496301 0.111E-02 0.016118 0.328E-04 1563.8428 + 287 -193.529115 0.184E-03 0.496216 0.111E-02 0.016116 0.328E-04 1565.8909 + 289 -193.529140 0.184E-03 0.496363 0.111E-02 0.016120 0.328E-04 1570.0996 + 290 -193.529112 0.184E-03 0.496207 0.111E-02 0.016114 0.329E-04 1572.4843 + 292 -193.529106 0.183E-03 0.496165 0.110E-02 0.016114 0.326E-04 1576.7032 + 293 -193.529112 0.183E-03 0.496219 0.110E-02 0.016114 0.325E-04 1580.3997 + 296 -193.529085 0.182E-03 0.496081 0.109E-02 0.016109 0.324E-04 1583.7323 + 297 -193.529077 0.181E-03 0.496024 0.109E-02 0.016108 0.323E-04 1586.0657 + 299 -193.529081 0.180E-03 0.496106 0.109E-02 0.016107 0.321E-04 1592.5041 + 302 -193.529062 0.180E-03 0.495976 0.108E-02 0.016105 0.320E-04 1594.5960 + 304 -193.529081 0.179E-03 0.496053 0.108E-02 0.016109 0.319E-04 1596.6227 + 305 -193.529120 0.180E-03 0.496289 0.108E-02 0.016115 0.320E-04 1597.7227 + 306 -193.529117 0.179E-03 0.496286 0.108E-02 0.016114 0.319E-04 1599.8212 + 307 -193.529111 0.179E-03 0.496253 0.108E-02 0.016113 0.318E-04 1606.3261 + 310 -193.529111 0.178E-03 0.496227 0.107E-02 0.016114 0.317E-04 1610.5610 + 312 -193.529106 0.177E-03 0.496192 0.106E-02 0.016113 0.316E-04 1613.5942 + 313 -193.529098 0.176E-03 0.496146 0.106E-02 0.016112 0.315E-04 1617.3529 + 316 -193.529124 0.176E-03 0.496289 0.106E-02 0.016116 0.314E-04 1620.9474 + 317 -193.529113 0.176E-03 0.496222 0.106E-02 0.016115 0.313E-04 1625.3969 + 320 -193.529097 0.175E-03 0.496109 0.105E-02 0.016113 0.311E-04 1627.0391 + 321 -193.529099 0.174E-03 0.496118 0.105E-02 0.016113 0.310E-04 1632.0435 + 323 -193.529104 0.174E-03 0.496135 0.104E-02 0.016114 0.309E-04 1633.6638 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.611588176201416E-002 + ------- + +.. >>>>> [ RES MEM : 5.124081 GB ] [ VIRT MEM : 15.587265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2695.067571 s ] [ CPU TIME: 336308.746471 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.124081 GB ] [ VIRT MEM : 15.587265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2695.118083 s ] [ CPU TIME: 336315.210546 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8799418667225488 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.44134862 +# PT2 -0.08776156 0.00017195 +# rPT2 -0.08636964 0.00016922 +# +# E+PT2 -193.52911018 0.00017195 +# E+rPT2 -193.52771826 0.00016922 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.842527808846442E-003 + E = -193.441348621704 + Variance = 0.496147122705622 +/- 1.033590990717968E-003 + PT norm = 0.126948342888019 +/- 1.206540196965686E-004 + PT2 = -8.776156075661201E-002 +/- 1.719451558880916E-004 + rPT2 = -8.636963788463525E-002 +/- 1.692180576785464E-004 + E+PT2 = -193.529110182461 +/- 1.719451558880916E-004 + E+rPT2 = -193.527718259589 +/- 1.692180576785464E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.007639166575 + Vee = 219.397453257073 + Vecp = 0.000000000000000E+000 + T = 193.278821310754 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0940 -193.54546594 + -0.1019 -193.54527462 + -0.1113 -193.54440675 + -0.1240 -193.54539498 + -0.1456 -193.54499026 + -0.1783 -193.54500273 + -0.2215 -193.54473184 + =========== =================== + +* Number of unique alpha determinants 266658 +* Number of unique beta determinants 266632 + +.. >>>>> [ RES MEM : 5.904701 GB ] [ VIRT MEM : 17.046139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2712.048608 s ] [ CPU TIME: 338182.874483 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.743563812226057 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4413486217 0.005843 0.201E-02 + 1 -193.4504882437 0.006076 0.219E-03 + 2 -193.4506775644 0.005956 0.824E-05 + 3 -193.4507036019 0.005962 0.107E-05 + 4 -193.4507066898 0.005957 0.159E-06 + 5 -193.4507071351 0.005947 0.249E-07 + 6 -193.4507072037 0.005943 0.440E-08 + 7 -193.4507072154 0.005942 0.664E-09 + 8 -193.4507072173 0.005941 0.957E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.384247 GB ] [ VIRT MEM : 23.501926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2812.678924 s ] [ CPU TIME: 348975.488726 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.384201 GB ] [ VIRT MEM : 16.455036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2813.109338 s ] [ CPU TIME: 348990.395718 s ] <<<<< .. + +* Energy of state 1 -193.4507072172541 +* S^2 of state 1 0.5941069638973979E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.367699 GB ] [ VIRT MEM : 16.455036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2837.578278 s ] [ CPU TIME: 349284.367772 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.480534 GB ] [ VIRT MEM : 16.579453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.042705 s ] [ CPU TIME: 349411.809152 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -193.4507072172541 + +.. >>>>> [ RES MEM : 6.143921 GB ] [ VIRT MEM : 17.282410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2840.942735 s ] [ CPU TIME: 349643.670343 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.143921 GB ] [ VIRT MEM : 17.282410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2841.023595 s ] [ CPU TIME: 349643.751079 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 +* Number of tasks 5982590 +* Number of fragmented tasks 19847 +* Number of threads for PT2 128 +* Memory (Gb) 42.16907563727349 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.530832 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479 -193.530627 0.176E-03 0.462446 0.103E-02 0.014315 0.315E-04 4503.3757 + 481 -193.530627 0.175E-03 0.462423 0.103E-02 0.014315 0.314E-04 4512.3482 + 483 -193.530624 0.175E-03 0.462395 0.102E-02 0.014315 0.312E-04 4516.4195 + 484 -193.530624 0.174E-03 0.462400 0.102E-02 0.014315 0.312E-04 4521.1030 + 485 -193.530629 0.174E-03 0.462433 0.102E-02 0.014316 0.311E-04 4531.1496 + 487 -193.530612 0.174E-03 0.462323 0.102E-02 0.014313 0.311E-04 4532.8908 + 489 -193.530615 0.173E-03 0.462340 0.101E-02 0.014314 0.310E-04 4544.1750 + 490 -193.530608 0.173E-03 0.462295 0.101E-02 0.014313 0.309E-04 4549.7775 + 493 -193.530604 0.172E-03 0.462289 0.101E-02 0.014312 0.308E-04 4561.2873 + 496 -193.530630 0.172E-03 0.462458 0.101E-02 0.014315 0.306E-04 4566.7575 + 497 -193.530629 0.171E-03 0.462442 0.100E-02 0.014315 0.306E-04 4574.7255 + 499 -193.530636 0.171E-03 0.462498 0.101E-02 0.014316 0.305E-04 4576.5921 + 504 -193.530632 0.170E-03 0.462461 0.998E-03 0.014316 0.303E-04 4583.8375 + 508 -193.530626 0.169E-03 0.462451 0.992E-03 0.014314 0.302E-04 4588.6768 + 511 -193.530624 0.169E-03 0.462465 0.989E-03 0.014313 0.301E-04 4594.7838 + 513 -193.530652 0.169E-03 0.462639 0.993E-03 0.014318 0.301E-04 4598.0719 + 515 -193.530642 0.169E-03 0.462581 0.990E-03 0.014316 0.301E-04 4601.3297 + 516 -193.530634 0.168E-03 0.462533 0.989E-03 0.014315 0.300E-04 4603.5017 + 519 -193.530612 0.168E-03 0.462410 0.987E-03 0.014311 0.300E-04 4611.0601 + 521 -193.530627 0.168E-03 0.462500 0.986E-03 0.014313 0.299E-04 4615.6016 + 524 -193.530622 0.167E-03 0.462465 0.981E-03 0.014313 0.298E-04 4621.4211 + 525 -193.530625 0.167E-03 0.462484 0.979E-03 0.014313 0.297E-04 4624.7368 + 527 -193.530639 0.167E-03 0.462548 0.979E-03 0.014316 0.297E-04 4628.2783 + 528 -193.530640 0.166E-03 0.462552 0.977E-03 0.014316 0.297E-04 4630.9145 + 530 -193.530639 0.166E-03 0.462534 0.972E-03 0.014316 0.296E-04 4638.4342 + 531 -193.530639 0.165E-03 0.462535 0.970E-03 0.014316 0.295E-04 4643.6434 + 533 -193.530621 0.165E-03 0.462426 0.971E-03 0.014313 0.295E-04 4648.2023 + 534 -193.530627 0.165E-03 0.462461 0.970E-03 0.014314 0.295E-04 4651.5613 + 535 -193.530631 0.165E-03 0.462482 0.968E-03 0.014315 0.294E-04 4660.8776 + 539 -193.530640 0.164E-03 0.462537 0.963E-03 0.014316 0.293E-04 4665.1357 + 541 -193.530638 0.164E-03 0.462527 0.960E-03 0.014316 0.292E-04 4670.5871 + 542 -193.530647 0.164E-03 0.462573 0.959E-03 0.014318 0.292E-04 4675.4900 + 544 -193.530653 0.163E-03 0.462637 0.957E-03 0.014318 0.291E-04 4682.5612 + 545 -193.530650 0.163E-03 0.462615 0.955E-03 0.014318 0.290E-04 4687.7048 + 547 -193.530645 0.162E-03 0.462586 0.952E-03 0.014317 0.289E-04 4692.9515 + 548 -193.530645 0.162E-03 0.462587 0.950E-03 0.014317 0.289E-04 4698.2576 + 552 -193.530631 0.161E-03 0.462538 0.945E-03 0.014314 0.288E-04 4705.6139 + 554 -193.530638 0.161E-03 0.462577 0.942E-03 0.014315 0.287E-04 4709.1486 + 556 -193.530645 0.161E-03 0.462622 0.941E-03 0.014316 0.287E-04 4715.0135 + 557 -193.530642 0.160E-03 0.462619 0.939E-03 0.014315 0.286E-04 4720.0185 + 558 -193.530638 0.160E-03 0.462602 0.938E-03 0.014314 0.286E-04 4725.3047 + 559 -193.530633 0.160E-03 0.462577 0.936E-03 0.014313 0.286E-04 4729.2170 + 560 -193.530645 0.160E-03 0.462643 0.937E-03 0.014315 0.286E-04 4739.2640 + 563 -193.530640 0.160E-03 0.462628 0.935E-03 0.014314 0.285E-04 4742.4463 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.431294291578406E-002 + ------- + +.. >>>>> [ RES MEM : 11.255856 GB ] [ VIRT MEM : 22.263130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7606.559901 s ] [ CPU TIME: 955284.330990 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.255856 GB ] [ VIRT MEM : 22.263130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7606.665322 s ] [ CPU TIME: 955284.436277 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8907403747917394 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.45070722 +# PT2 -0.07992407 0.00015909 +# rPT2 -0.07879626 0.00015685 +# +# E+PT2 -193.53063128 0.00015909 +# E+rPT2 -193.52950348 0.00015685 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.941069638973979E-003 + E = -193.450707217254 + Variance = 0.462564974001094 +/- 9.316121395359168E-004 + PT norm = 0.119636712240784 +/- 1.188981981119984E-004 + PT2 = -7.992406622331634E-002 +/- 1.590924319741484E-004 + rPT2 = -7.879625985404806E-002 +/- 1.568474829048469E-004 + E+PT2 = -193.530631283477 +/- 1.590924319741484E-004 + E+rPT2 = -193.529503477108 +/- 1.568474829048469E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.015919414316 + Vee = 219.377286243057 + Vecp = 0.000000000000000E+000 + T = 193.297909976961 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0864 -193.54807755 + -0.0940 -193.54684485 + -0.1019 -193.54621542 + -0.1113 -193.54533189 + -0.1240 -193.54573319 + -0.1456 -193.54529043 + -0.1783 -193.54519107 + =========== =================== + +* Number of unique alpha determinants 433524 +* Number of unique beta determinants 433654 + +.. >>>>> [ RES MEM : 7.691875 GB ] [ VIRT MEM : 19.344101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7663.637138 s ] [ CPU TIME: 961433.839783 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 16.96386479958892 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4507072173 0.005941 0.201E-02 + 1 -193.4602528065 0.006085 0.137E-03 + 2 -193.4604097305 0.005982 0.762E-05 + 3 -193.4604329874 0.005963 0.103E-05 + 4 -193.4604359152 0.005956 0.143E-06 + 5 -193.4604363029 0.005952 0.192E-07 + 6 -193.4604363555 0.005951 0.295E-08 + 7 -193.4604363634 0.005951 0.461E-09 + 8 -193.4604363647 0.005952 0.748E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.585308 GB ] [ VIRT MEM : 33.299877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7999.252657 s ] [ CPU TIME: 998518.595471 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.507126 GB ] [ VIRT MEM : 19.120171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8000.175253 s ] [ CPU TIME: 998521.982477 s ] <<<<< .. + +* Energy of state 1 -193.4604363646860 +* S^2 of state 1 0.5951677115440716E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.498341 GB ] [ VIRT MEM : 19.120171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8050.513947 s ] [ CPU TIME: 999063.045311 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.310730 GB ] [ VIRT MEM : 18.225437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8053.821126 s ] [ CPU TIME: 999283.008179 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4604363646860 + +.. >>>>> [ RES MEM : 8.943562 GB ] [ VIRT MEM : 19.965515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8058.620106 s ] [ CPU TIME: 999794.761535 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.922791 GB ] [ VIRT MEM : 19.944027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8058.800166 s ] [ CPU TIME: 999794.941441 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 638 +* Number of tasks 11360057 +* Number of fragmented tasks 20083 +* Number of threads for PT2 128 +* Memory (Gb) 42.74824880119413 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.530519 0.416E-02 0.411883 0.249E-01 0.012349 0.714E-03 580.5892 + 4 -193.530286 0.281E-02 0.412074 0.167E-01 0.012254 0.492E-03 731.1330 + 5 -193.530551 0.214E-02 0.413898 0.128E-01 0.012296 0.374E-03 882.8018 + 6 -193.531796 0.217E-02 0.420669 0.125E-01 0.012525 0.387E-03 1034.2588 + 7 -193.531125 0.195E-02 0.416635 0.113E-01 0.012418 0.343E-03 1161.9226 + 8 -193.531639 0.176E-02 0.420874 0.107E-01 0.012474 0.300E-03 1318.9600 + 9 -193.531381 0.157E-02 0.419932 0.946E-02 0.012412 0.271E-03 1467.9298 + 10 -193.531639 0.142E-02 0.421241 0.855E-02 0.012460 0.247E-03 1483.2127 + 11 -193.531538 0.129E-02 0.420233 0.778E-02 0.012452 0.223E-03 1526.0834 + 12 -193.531301 0.119E-02 0.419162 0.713E-02 0.012399 0.210E-03 1625.1770 + 13 -193.531153 0.111E-02 0.418352 0.660E-02 0.012374 0.194E-03 1682.0548 + 14 -193.532541 0.175E-02 0.427080 0.108E-01 0.012602 0.293E-03 1791.3190 + 15 -193.532458 0.163E-02 0.426946 0.100E-01 0.012576 0.273E-03 1874.7834 + 16 -193.532416 0.152E-02 0.426722 0.939E-02 0.012566 0.256E-03 1885.2594 + 17 -193.532565 0.143E-02 0.427656 0.886E-02 0.012592 0.241E-03 1910.0418 + 18 -193.532351 0.137E-02 0.426277 0.846E-02 0.012556 0.230E-03 1993.2383 + 19 -193.532153 0.131E-02 0.425118 0.808E-02 0.012524 0.221E-03 2111.2026 + 20 -193.531891 0.127E-02 0.423775 0.778E-02 0.012472 0.215E-03 2232.5278 + 21 -193.531910 0.121E-02 0.423899 0.739E-02 0.012475 0.205E-03 2242.0200 + 22 -193.532069 0.116E-02 0.424881 0.712E-02 0.012502 0.197E-03 2294.6442 + 23 -193.531902 0.112E-02 0.423859 0.688E-02 0.012475 0.191E-03 2324.8792 + 24 -193.531663 0.110E-02 0.422439 0.674E-02 0.012433 0.187E-03 2382.8059 + 25 -193.531821 0.107E-02 0.423385 0.653E-02 0.012459 0.181E-03 2421.5389 + 26 -193.531968 0.104E-02 0.424519 0.637E-02 0.012478 0.175E-03 2446.2717 + 27 -193.532192 0.102E-02 0.426113 0.634E-02 0.012509 0.172E-03 2556.6559 + 28 -193.532224 0.986E-03 0.426231 0.612E-02 0.012516 0.165E-03 2667.1094 + 29 -193.532259 0.951E-03 0.426388 0.590E-02 0.012524 0.160E-03 2769.6117 + 30 -193.532404 0.931E-03 0.427316 0.578E-02 0.012547 0.156E-03 2874.1089 + 31 -193.532346 0.902E-03 0.427101 0.559E-02 0.012533 0.151E-03 2891.8148 + 32 -193.532250 0.877E-03 0.426307 0.545E-02 0.012524 0.147E-03 2992.1206 + 33 -193.532497 0.886E-03 0.427546 0.543E-02 0.012573 0.151E-03 3033.8927 + 34 -193.532482 0.857E-03 0.427578 0.526E-02 0.012567 0.146E-03 3139.2884 + 35 -193.532529 0.834E-03 0.427882 0.511E-02 0.012575 0.142E-03 3175.4870 + 36 -193.532342 0.832E-03 0.426792 0.509E-02 0.012542 0.142E-03 3226.6768 + 37 -193.532284 0.813E-03 0.426529 0.496E-02 0.012529 0.139E-03 3242.3195 + 38 -193.532249 0.792E-03 0.426311 0.483E-02 0.012524 0.136E-03 3278.9475 + 39 -193.532166 0.775E-03 0.425925 0.472E-02 0.012506 0.133E-03 3306.1069 + 40 -193.532155 0.756E-03 0.426051 0.460E-02 0.012499 0.130E-03 3348.5081 + 41 -193.532015 0.750E-03 0.425202 0.457E-02 0.012476 0.129E-03 3432.7006 + 42 -193.532148 0.743E-03 0.425992 0.452E-02 0.012499 0.128E-03 3525.2657 + 43 -193.532080 0.726E-03 0.425703 0.441E-02 0.012484 0.125E-03 3623.3509 + 44 -193.532132 0.711E-03 0.426239 0.434E-02 0.012487 0.122E-03 3630.8838 + 45 -193.532075 0.698E-03 0.425903 0.426E-02 0.012477 0.120E-03 3666.4427 + 46 -193.531982 0.688E-03 0.425326 0.420E-02 0.012462 0.118E-03 3682.3614 + 47 -193.531838 0.688E-03 0.424435 0.419E-02 0.012438 0.118E-03 3764.0640 + 48 -193.531789 0.675E-03 0.424214 0.411E-02 0.012427 0.116E-03 3797.1553 + 49 -193.531678 0.671E-03 0.423570 0.408E-02 0.012409 0.115E-03 3830.9605 + 50 -193.531653 0.658E-03 0.423467 0.401E-02 0.012403 0.113E-03 3885.6625 + 51 -193.531531 0.656E-03 0.422631 0.401E-02 0.012385 0.112E-03 3904.4944 + 52 -193.531553 0.644E-03 0.422703 0.394E-02 0.012390 0.110E-03 3936.2723 + 53 -193.531504 0.636E-03 0.422371 0.388E-02 0.012383 0.109E-03 3958.3868 + 54 -193.531585 0.629E-03 0.422885 0.384E-02 0.012396 0.108E-03 3996.1398 + 55 -193.531492 0.625E-03 0.422221 0.383E-02 0.012383 0.106E-03 4025.4294 + 56 -193.531459 0.614E-03 0.421983 0.377E-02 0.012378 0.105E-03 4041.3804 + 57 -193.531634 0.629E-03 0.423111 0.387E-02 0.012406 0.106E-03 4044.5316 + 58 -193.531669 0.619E-03 0.423266 0.381E-02 0.012413 0.105E-03 4076.2859 + 59 -193.531589 0.614E-03 0.422775 0.377E-02 0.012400 0.104E-03 4084.7265 + 60 -193.531751 0.625E-03 0.423749 0.384E-02 0.012427 0.106E-03 4112.9716 + 61 -193.531628 0.627E-03 0.422979 0.385E-02 0.012406 0.106E-03 4159.3660 + 62 -193.531775 0.634E-03 0.423721 0.386E-02 0.012436 0.109E-03 4168.8785 + 63 -193.531845 0.628E-03 0.424134 0.382E-02 0.012448 0.108E-03 4225.4914 + 65 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593 -193.532104 0.169E-03 0.425313 0.101E-02 0.012503 0.294E-04 9388.5000 + 595 -193.532100 0.168E-03 0.425301 0.100E-02 0.012502 0.293E-04 9405.8145 + 599 -193.532108 0.167E-03 0.425368 0.998E-03 0.012503 0.291E-04 9413.5399 + 600 -193.532127 0.168E-03 0.425476 0.100E-02 0.012507 0.293E-04 9418.7509 + 601 -193.532135 0.168E-03 0.425526 0.100E-02 0.012508 0.293E-04 9425.3264 + 602 -193.532133 0.168E-03 0.425515 0.100E-02 0.012508 0.292E-04 9437.2217 + 606 -193.532131 0.167E-03 0.425494 0.995E-03 0.012507 0.291E-04 9453.2920 + 608 -193.532133 0.167E-03 0.425505 0.994E-03 0.012507 0.290E-04 9469.2081 + 609 -193.532125 0.166E-03 0.425455 0.994E-03 0.012506 0.290E-04 9474.6678 + 611 -193.532123 0.166E-03 0.425453 0.991E-03 0.012506 0.289E-04 9484.4020 + 612 -193.532124 0.166E-03 0.425466 0.989E-03 0.012506 0.289E-04 9494.9842 + 614 -193.532116 0.165E-03 0.425424 0.987E-03 0.012504 0.288E-04 9499.6844 + 616 -193.532120 0.165E-03 0.425453 0.985E-03 0.012505 0.287E-04 9517.1470 + 618 -193.532114 0.164E-03 0.425414 0.983E-03 0.012504 0.287E-04 9522.5884 + 619 -193.532117 0.164E-03 0.425429 0.981E-03 0.012504 0.286E-04 9537.2667 + 623 -193.532123 0.164E-03 0.425459 0.979E-03 0.012506 0.287E-04 9541.2797 + 624 -193.532124 0.164E-03 0.425465 0.978E-03 0.012506 0.286E-04 9546.3755 + 625 -193.532130 0.164E-03 0.425507 0.977E-03 0.012507 0.286E-04 9562.1934 + 626 -193.532142 0.164E-03 0.425571 0.977E-03 0.012509 0.286E-04 9564.5006 + 627 -193.532155 0.164E-03 0.425644 0.979E-03 0.012511 0.287E-04 9569.9907 + 630 -193.532147 0.164E-03 0.425591 0.975E-03 0.012510 0.286E-04 9583.7207 + 632 -193.532149 0.163E-03 0.425607 0.972E-03 0.012510 0.286E-04 9592.5027 + 633 -193.532152 0.163E-03 0.425626 0.971E-03 0.012511 0.285E-04 9593.5541 + 634 -193.532160 0.163E-03 0.425674 0.970E-03 0.012512 0.285E-04 9600.2182 + 635 -193.532169 0.163E-03 0.425722 0.970E-03 0.012514 0.285E-04 9604.9900 + 637 -193.532176 0.163E-03 0.425757 0.968E-03 0.012515 0.285E-04 9609.5327 + 638 -193.532177 0.162E-03 0.425768 0.966E-03 0.012515 0.284E-04 9618.9495 + 640 -193.532170 0.162E-03 0.425721 0.964E-03 0.012514 0.283E-04 9635.3768 + 641 -193.532169 0.162E-03 0.425710 0.962E-03 0.012514 0.283E-04 9638.5318 + 642 -193.532189 0.163E-03 0.425833 0.969E-03 0.012517 0.284E-04 9640.6376 + 643 -193.532185 0.162E-03 0.425813 0.967E-03 0.012517 0.284E-04 9645.8532 + 645 -193.532183 0.162E-03 0.425798 0.966E-03 0.012517 0.283E-04 9657.9555 + 647 -193.532172 0.162E-03 0.425735 0.964E-03 0.012515 0.283E-04 9666.7007 + 652 -193.532195 0.162E-03 0.425857 0.966E-03 0.012519 0.283E-04 9678.5329 + 653 -193.532201 0.162E-03 0.425897 0.965E-03 0.012520 0.283E-04 9682.9569 + 656 -193.532217 0.162E-03 0.425992 0.963E-03 0.012523 0.283E-04 9686.7026 + 657 -193.532211 0.162E-03 0.425960 0.962E-03 0.012522 0.282E-04 9695.3031 + 659 -193.532216 0.162E-03 0.425971 0.965E-03 0.012523 0.284E-04 9702.8855 + 661 -193.532211 0.162E-03 0.425942 0.962E-03 0.012522 0.283E-04 9714.0880 + 664 -193.532227 0.162E-03 0.426035 0.962E-03 0.012525 0.284E-04 9730.3325 + 666 -193.532224 0.162E-03 0.426012 0.960E-03 0.012525 0.283E-04 9741.7115 + 669 -193.532219 0.161E-03 0.425985 0.958E-03 0.012524 0.282E-04 9750.0427 + 670 -193.532224 0.161E-03 0.426020 0.957E-03 0.012524 0.282E-04 9751.5306 + 672 -193.532235 0.161E-03 0.426103 0.958E-03 0.012526 0.282E-04 9761.3262 + 677 -193.532238 0.161E-03 0.426126 0.956E-03 0.012526 0.281E-04 9774.6751 + 678 -193.532230 0.161E-03 0.426070 0.957E-03 0.012525 0.281E-04 9784.4018 + 679 -193.532233 0.161E-03 0.426092 0.955E-03 0.012525 0.281E-04 9792.8493 + 681 -193.532221 0.160E-03 0.426015 0.956E-03 0.012523 0.280E-04 9797.7553 + 683 -193.532215 0.160E-03 0.425990 0.954E-03 0.012522 0.280E-04 9808.2340 + 684 -193.532218 0.160E-03 0.426013 0.953E-03 0.012523 0.279E-04 9821.9100 + 685 -193.532224 0.160E-03 0.426047 0.952E-03 0.012524 0.279E-04 9826.4679 + 686 -193.532221 0.160E-03 0.426034 0.951E-03 0.012523 0.279E-04 9832.5045 + 687 -193.532224 0.159E-03 0.426047 0.950E-03 0.012524 0.278E-04 9834.7455 + 689 -193.532217 0.159E-03 0.425996 0.948E-03 0.012523 0.278E-04 9839.4251 + 690 -193.532218 0.159E-03 0.426008 0.946E-03 0.012523 0.277E-04 9844.7701 + 694 -193.532212 0.158E-03 0.425960 0.941E-03 0.012522 0.276E-04 9855.3234 + 698 -193.532209 0.157E-03 0.425950 0.938E-03 0.012521 0.275E-04 9870.4285 + 700 -193.532215 0.157E-03 0.425975 0.936E-03 0.012522 0.274E-04 9872.3539 + 701 -193.532205 0.157E-03 0.425917 0.936E-03 0.012521 0.274E-04 9880.9932 + 702 -193.532201 0.157E-03 0.425882 0.936E-03 0.012520 0.274E-04 9885.4197 + 705 -193.532190 0.157E-03 0.425810 0.936E-03 0.012519 0.274E-04 9894.7209 + 708 -193.532166 0.157E-03 0.425665 0.936E-03 0.012515 0.274E-04 9902.1756 + 710 -193.532168 0.157E-03 0.425670 0.934E-03 0.012515 0.273E-04 9919.1674 + 713 -193.532175 0.156E-03 0.425721 0.931E-03 0.012516 0.272E-04 9931.7399 + 715 -193.532171 0.156E-03 0.425701 0.929E-03 0.012515 0.272E-04 9940.1314 + 717 -193.532162 0.156E-03 0.425649 0.928E-03 0.012514 0.271E-04 9942.7526 + 718 -193.532177 0.156E-03 0.425744 0.931E-03 0.012516 0.272E-04 9949.1156 + 719 -193.532177 0.156E-03 0.425746 0.930E-03 0.012516 0.272E-04 9967.5933 + 723 -193.532189 0.155E-03 0.425804 0.926E-03 0.012519 0.270E-04 9973.9834 + 725 -193.532198 0.155E-03 0.425848 0.925E-03 0.012520 0.270E-04 9978.7162 + 726 -193.532186 0.155E-03 0.425775 0.927E-03 0.012518 0.271E-04 9988.1173 + 734 -193.532171 0.154E-03 0.425660 0.917E-03 0.012517 0.268E-04 9996.5818 + 735 -193.532175 0.153E-03 0.425687 0.916E-03 0.012517 0.267E-04 10009.3840 + 736 -193.532175 0.153E-03 0.425681 0.915E-03 0.012517 0.267E-04 10011.4056 + 738 -193.532182 0.153E-03 0.425715 0.914E-03 0.012519 0.267E-04 10014.4961 + 740 -193.532190 0.153E-03 0.425758 0.912E-03 0.012520 0.267E-04 10020.4027 + 741 -193.532198 0.153E-03 0.425799 0.912E-03 0.012522 0.267E-04 10024.6327 + 742 -193.532201 0.153E-03 0.425811 0.911E-03 0.012523 0.266E-04 10049.5121 + 746 -193.532203 0.152E-03 0.425807 0.910E-03 0.012523 0.266E-04 10056.3411 + 747 -193.532198 0.152E-03 0.425768 0.910E-03 0.012523 0.266E-04 10065.5065 + 748 -193.532214 0.153E-03 0.425865 0.914E-03 0.012525 0.267E-04 10071.5368 + 754 -193.532220 0.152E-03 0.425881 0.908E-03 0.012527 0.265E-04 10082.8698 + 758 -193.532222 0.151E-03 0.425898 0.904E-03 0.012527 0.264E-04 10094.5050 + 760 -193.532214 0.151E-03 0.425851 0.902E-03 0.012526 0.263E-04 10096.0653 + 761 -193.532210 0.151E-03 0.425832 0.901E-03 0.012525 0.263E-04 10105.8779 + 762 -193.532205 0.151E-03 0.425804 0.900E-03 0.012524 0.263E-04 10109.1744 + 764 -193.532201 0.150E-03 0.425774 0.898E-03 0.012524 0.262E-04 10114.7386 + 766 -193.532195 0.150E-03 0.425733 0.897E-03 0.012523 0.262E-04 10117.7391 + 769 -193.532187 0.150E-03 0.425692 0.894E-03 0.012521 0.261E-04 10128.8880 + 770 -193.532192 0.150E-03 0.425719 0.893E-03 0.012522 0.261E-04 10142.5696 + 773 -193.532193 0.149E-03 0.425722 0.889E-03 0.012522 0.260E-04 10150.2640 + 774 -193.532201 0.149E-03 0.425770 0.890E-03 0.012524 0.260E-04 10152.8597 + 775 -193.532195 0.149E-03 0.425740 0.889E-03 0.012523 0.260E-04 10165.0969 + 781 -193.532205 0.148E-03 0.425787 0.885E-03 0.012524 0.259E-04 10176.0172 + 786 -193.532221 0.147E-03 0.425879 0.879E-03 0.012527 0.257E-04 10189.7028 + 787 -193.532222 0.147E-03 0.425888 0.878E-03 0.012527 0.257E-04 10197.1061 + 789 -193.532219 0.147E-03 0.425870 0.876E-03 0.012527 0.256E-04 10200.0230 + 790 -193.532211 0.147E-03 0.425827 0.876E-03 0.012526 0.256E-04 10204.5289 + 792 -193.532199 0.147E-03 0.425753 0.876E-03 0.012524 0.256E-04 10206.3034 + 793 -193.532203 0.147E-03 0.425777 0.875E-03 0.012524 0.256E-04 10211.6354 + 795 -193.532219 0.147E-03 0.425877 0.876E-03 0.012527 0.256E-04 10226.4416 + 798 -193.532209 0.146E-03 0.425816 0.874E-03 0.012525 0.255E-04 10239.6750 + 799 -193.532219 0.147E-03 0.425873 0.874E-03 0.012527 0.255E-04 10243.4497 + 800 -193.532221 0.146E-03 0.425887 0.873E-03 0.012527 0.255E-04 10257.0336 + 805 -193.532222 0.146E-03 0.425893 0.870E-03 0.012527 0.254E-04 10272.7659 + 808 -193.532208 0.145E-03 0.425813 0.868E-03 0.012525 0.254E-04 10281.2123 + 810 -193.532219 0.145E-03 0.425883 0.868E-03 0.012527 0.253E-04 10286.6399 + 813 -193.532230 0.145E-03 0.425951 0.866E-03 0.012529 0.253E-04 10294.3139 + 817 -193.532232 0.144E-03 0.425976 0.863E-03 0.012529 0.252E-04 10303.4440 + 824 -193.532232 0.144E-03 0.425979 0.859E-03 0.012528 0.250E-04 10319.7653 + 826 -193.532234 0.143E-03 0.425996 0.857E-03 0.012529 0.250E-04 10328.4755 + 827 -193.532236 0.143E-03 0.426008 0.856E-03 0.012529 0.249E-04 10349.3723 + 835 -193.532224 0.142E-03 0.425937 0.850E-03 0.012527 0.247E-04 10351.7592 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.252731092332128E-002 + ------- + +.. >>>>> [ RES MEM : 14.235882 GB ] [ VIRT MEM : 25.859150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18449.386735 s ] [ CPU TIME: 2320189.966838 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.235882 GB ] [ VIRT MEM : 25.859150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18449.630084 s ] [ CPU TIME: 2320190.210052 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9019374256846552 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.46043636 +# PT2 -0.07178916 0.00014208 +# rPT2 -0.07090096 0.00014033 +# +# E+PT2 -193.53222552 0.00014208 +# E+rPT2 -193.53133733 0.00014033 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.951677115440716E-003 + E = -193.460436364686 + Variance = 0.425948599636451 +/- 8.490792720795959E-004 + PT norm = 0.111925470395801 +/- 1.104978376866498E-004 + PT2 = -7.178915968423816E-002 +/- 1.420831603497526E-004 + rPT2 = -7.090096129730446E-002 +/- 1.403252621602743E-004 + E+PT2 = -193.532225524370 +/- 1.420831603497526E-004 + E+rPT2 = -193.531337325983 +/- 1.403252621602743E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.026335731520 + Vee = 219.357970356285 + Vecp = 0.000000000000000E+000 + T = 193.317913033506 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0788 -193.54780556 + -0.0864 -193.54792889 + -0.0940 -193.54730226 + -0.1019 -193.54677417 + -0.1113 -193.54601961 + -0.1240 -193.54611856 + -0.1456 -193.54564402 + =========== =================== + +* Number of unique alpha determinants 715245 +* Number of unique beta determinants 715176 + +.. >>>>> [ RES MEM : 12.827194 GB ] [ VIRT MEM : 25.680611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18638.799270 s ] [ CPU TIME: 2340285.325236 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.12941738218069 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4604363647 0.005952 0.200E-02 + 1 -193.4702801786 0.005815 0.228E-03 + 2 -193.4704764285 0.005766 0.839E-05 + 3 -193.4705028539 0.005798 0.108E-05 + 4 -193.4705061625 0.005806 0.181E-06 + 5 -193.4705066769 0.005801 0.275E-07 + 6 -193.4705067545 0.005798 0.473E-08 + 7 -193.4705067677 0.005798 0.787E-09 + 8 -193.4705067700 0.005799 0.127E-09 + 9 -193.4705067703 0.005799 0.225E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.785709 GB ] [ VIRT MEM : 53.868126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20076.108773 s ] [ CPU TIME: 2494894.065465 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.691902 GB ] [ VIRT MEM : 25.508732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20077.830782 s ] [ CPU TIME: 2494895.787340 s ] <<<<< .. + +* Energy of state 1 -193.4705067703344 +* S^2 of state 1 0.5798651387981397E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.683231 GB ] [ VIRT MEM : 25.508732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20175.402217 s ] [ CPU TIME: 2495856.297277 s ] <<<<< .. + +* Number of generators 20971496 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.192177 GB ] [ VIRT MEM : 23.662308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20182.029548 s ] [ CPU TIME: 2496189.253516 s ] <<<<< .. + +* Number of selectors 20971496 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4705067703344 + +.. >>>>> [ RES MEM : 15.366840 GB ] [ VIRT MEM : 27.021519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20190.467163 s ] [ CPU TIME: 2496953.535407 s ] <<<<< .. + +* Number of generators 20971496 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.366840 GB ] [ VIRT MEM : 27.021519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20190.902387 s ] [ CPU TIME: 2496953.970488 s ] <<<<< .. + +* Number of selectors 20971496 +* pt2_n_tasks_max 638 +* Number of tasks 21851027 +* Number of fragmented tasks 20326 +* Number of threads for PT2 128 +* Memory (Gb) 43.89160786539316 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.534023 0.302E-02 0.382921 0.193E-01 0.010886 0.489E-03 1118.3744 + 4 -193.534986 0.229E-02 0.389889 0.151E-01 0.011025 0.361E-03 1414.9592 + 5 -193.533870 0.210E-02 0.383629 0.132E-01 0.010825 0.346E-03 1719.7159 + 6 -193.534180 0.172E-02 0.386185 0.110E-01 0.010858 0.281E-03 2010.2958 + 7 -193.535529 0.202E-02 0.393514 0.120E-01 0.011114 0.356E-03 2239.3507 + 8 -193.535749 0.175E-02 0.395074 0.104E-01 0.011154 0.309E-03 2522.4997 + 9 -193.535297 0.161E-02 0.392324 0.959E-02 0.011077 0.283E-03 2808.8658 + 10 -193.535151 0.144E-02 0.391795 0.857E-02 0.011040 0.255E-03 2864.1197 + 11 -193.535587 0.137E-02 0.395375 0.855E-02 0.011086 0.235E-03 2937.8573 + 12 -193.535213 0.131E-02 0.393386 0.808E-02 0.011014 0.227E-03 3152.2400 + 13 -193.535515 0.124E-02 0.395715 0.779E-02 0.011052 0.212E-03 3249.5555 + 14 -193.535128 0.122E-02 0.392861 0.777E-02 0.011002 0.202E-03 3445.3260 + 15 -193.534939 0.115E-02 0.391626 0.733E-02 0.010973 0.190E-03 3622.1197 + 16 -193.534503 0.116E-02 0.388984 0.736E-02 0.010899 0.192E-03 3624.6566 + 17 -193.534729 0.111E-02 0.390478 0.707E-02 0.010934 0.184E-03 3698.0143 + 18 -193.534871 0.106E-02 0.391306 0.672E-02 0.010961 0.175E-03 3869.9918 + 19 -193.535133 0.103E-02 0.392907 0.656E-02 0.011007 0.172E-03 4108.9092 + 20 -193.534748 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-193.533860 0.131E-03 0.386301 0.794E-03 0.010755 0.225E-04 21315.8178 + 1127 -193.533859 0.131E-03 0.386295 0.792E-03 0.010755 0.225E-04 21336.7047 + 1133 -193.533875 0.131E-03 0.386391 0.791E-03 0.010758 0.224E-04 21364.8686 + 1142 -193.533856 0.129E-03 0.386273 0.783E-03 0.010755 0.222E-04 21395.7580 + 1144 -193.533859 0.129E-03 0.386293 0.783E-03 0.010755 0.222E-04 21405.9685 + 1145 -193.533865 0.129E-03 0.386325 0.783E-03 0.010756 0.222E-04 21415.7604 + 1147 -193.533864 0.129E-03 0.386311 0.782E-03 0.010756 0.222E-04 21423.4836 + 1152 -193.533860 0.129E-03 0.386298 0.781E-03 0.010756 0.221E-04 21452.8862 + 1159 -193.533854 0.129E-03 0.386249 0.778E-03 0.010755 0.221E-04 21482.7781 + 1162 -193.533855 0.128E-03 0.386265 0.777E-03 0.010755 0.220E-04 21495.4194 + 1163 -193.533855 0.128E-03 0.386267 0.777E-03 0.010755 0.220E-04 21505.7521 + 1165 -193.533852 0.128E-03 0.386252 0.776E-03 0.010754 0.220E-04 21509.9598 + 1169 -193.533856 0.128E-03 0.386287 0.774E-03 0.010755 0.219E-04 21538.8116 + 1175 -193.533857 0.127E-03 0.386295 0.772E-03 0.010755 0.219E-04 21572.0427 + 1178 -193.533862 0.127E-03 0.386329 0.770E-03 0.010756 0.218E-04 21586.0679 + 1179 -193.533861 0.127E-03 0.386323 0.770E-03 0.010755 0.218E-04 21596.6490 + 1188 -193.533859 0.127E-03 0.386310 0.771E-03 0.010755 0.219E-04 21624.8014 + 1192 -193.533850 0.127E-03 0.386246 0.770E-03 0.010754 0.218E-04 21658.1281 + 1193 -193.533851 0.127E-03 0.386252 0.770E-03 0.010754 0.218E-04 21677.4658 + 1196 -193.533851 0.127E-03 0.386247 0.768E-03 0.010754 0.218E-04 21683.9566 + 1202 -193.533854 0.126E-03 0.386264 0.766E-03 0.010754 0.217E-04 21710.2730 + 1203 -193.533855 0.126E-03 0.386274 0.765E-03 0.010755 0.217E-04 21751.4147 + 1216 -193.533878 0.125E-03 0.386406 0.761E-03 0.010759 0.215E-04 21754.5699 + 1217 -193.533875 0.125E-03 0.386388 0.760E-03 0.010758 0.215E-04 21756.1404 + 1222 -193.533881 0.125E-03 0.386422 0.758E-03 0.010759 0.215E-04 21757.2835 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.075931268555332E-002 + ------- + +.. >>>>> [ RES MEM : 15.860229 GB ] [ VIRT MEM : 28.305676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42024.209061 s ] [ CPU TIME: 5268531.853134 s ] <<<<< .. + +* Number of generators 20971496 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.860229 GB ] [ VIRT MEM : 28.305676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42024.690082 s ] [ CPU TIME: 5268532.333981 s ] <<<<< .. + +* Number of selectors 20971496 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9135037962883173 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.47050677 +# PT2 -0.06337458 0.00012503 +# rPT2 -0.06269997 0.00012370 +# +# E+PT2 -193.53388135 0.00012503 +# E+rPT2 -193.53320674 0.00012370 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 5.798651387981397E-003 + E = -193.470506770334 + Variance = 0.386421748278768 +/- 7.583779756540798E-004 + PT norm = 0.103727106802192 +/- 1.034070021754517E-004 + PT2 = -6.337457826767906E-002 +/- 1.250315714199263E-004 + rPT2 = -6.269996968842656E-002 +/- 1.237006375807922E-004 + E+PT2 = -193.533881348602 +/- 1.250315714199263E-004 + E+rPT2 = -193.533206740023 +/- 1.237006375807922E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.037103747646 + Vee = 219.338272380413 + Vecp = 0.000000000000000E+000 + T = 193.338308619856 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0709 -193.54749918 + -0.0788 -193.54763691 + -0.0864 -193.54776146 + -0.0940 -193.54742941 + -0.1019 -193.54705269 + -0.1113 -193.54646197 + -0.1240 -193.54642910 + =========== =================== + +* Number of unique alpha determinants 1199613 +* Number of unique beta determinants 1199998 + +.. >>>>> [ RES MEM : 23.757137 GB ] [ VIRT MEM : 38.654411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42757.047210 s ] [ CPU TIME: 5344458.274878 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.04885390028358 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4705067703 0.005799 0.194E-02 + 1 -193.4804813273 0.005451 0.196E-03 + 2 -193.4806652563 0.005407 0.798E-05 + 3 -193.4806906218 0.005432 0.121E-05 + 4 -193.4806943159 0.005434 0.200E-06 + 5 -193.4806949011 0.005426 0.332E-07 + 6 -193.4806949982 0.005423 0.599E-08 + 7 -193.4806950158 0.005424 0.101E-08 + 8 -193.4806950188 0.005424 0.185E-09 + 9 -193.4806950194 0.005424 0.356E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.650402 GB ] [ VIRT MEM : 95.029427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48021.854076 s ] [ CPU TIME: 5897205.283412 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.462849 GB ] [ VIRT MEM : 38.310658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48025.324822 s ] [ CPU TIME: 5897208.752152 s ] <<<<< .. + +* Energy of state 1 -193.4806950193951 +* S^2 of state 1 0.5423805047650387E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.455547 GB ] [ VIRT MEM : 38.310658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48226.411508 s ] [ CPU TIME: 5899124.885788 s ] <<<<< .. + +* Number of generators 41942970 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.232670 GB ] [ VIRT MEM : 34.633667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48240.015725 s ] [ CPU TIME: 5899597.616182 s ] <<<<< .. + +* Number of selectors 41942970 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4806950193951 + +.. >>>>> [ RES MEM : 28.580265 GB ] [ VIRT MEM : 41.348347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48271.927848 s ] [ CPU TIME: 5902927.973572 s ] <<<<< .. + +* Number of generators 41942970 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.580265 GB ] [ VIRT MEM : 41.348347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48272.870628 s ] [ CPU TIME: 5902928.916163 s ] <<<<< .. + +* Number of selectors 41942970 +* pt2_n_tasks_max 638 +* Number of tasks 42847468 +* Number of fragmented tasks 20881 +* Number of threads for PT2 128 +* Memory (Gb) 46.17832502685487 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.538724 0.135E-02 0.364640 0.104E-01 0.009538 0.169E-03 2265.5460 + 4 -193.540240 0.190E-02 0.371881 0.106E-01 0.009860 0.372E-03 2849.7566 + 5 -193.540473 0.146E-02 0.372535 0.804E-02 0.009924 0.289E-03 3427.3713 + 6 -193.539261 0.173E-02 0.365486 0.986E-02 0.009716 0.319E-03 4027.0747 + 7 -193.539122 0.146E-02 0.364881 0.828E-02 0.009684 0.270E-03 4516.0264 + 8 -193.538485 0.142E-02 0.361317 0.803E-02 0.009567 0.262E-03 5090.7500 + 9 -193.537817 0.142E-02 0.358171 0.776E-02 0.009434 0.267E-03 5666.0581 + 10 -193.537545 0.130E-02 0.357182 0.699E-02 0.009373 0.246E-03 5799.7668 + 11 -193.537937 0.124E-02 0.359801 0.685E-02 0.009436 0.232E-03 5938.0820 + 12 -193.537471 0.122E-02 0.356820 0.694E-02 0.009358 0.226E-03 6418.1694 + 13 -193.536897 0.127E-02 0.353323 0.730E-02 0.009263 0.229E-03 6632.2326 + 14 -193.536621 0.121E-02 0.351673 0.696E-02 0.009216 0.217E-03 6999.4901 + 15 -193.536737 0.113E-02 0.352530 0.653E-02 0.009231 0.202E-03 7303.6095 + 16 -193.536527 0.107E-02 0.351073 0.628E-02 0.009200 0.192E-03 7306.1639 + 17 -193.536166 0.107E-02 0.348979 0.626E-02 0.009134 0.192E-03 7474.5363 + 18 -193.536116 0.101E-02 0.348540 0.591E-02 0.009128 0.181E-03 7829.0035 + 19 -193.536235 0.963E-03 0.349416 0.566E-02 0.009144 0.171E-03 8291.8464 + 20 -193.535799 0.101E-02 0.346770 0.599E-02 0.009070 0.179E-03 8759.5224 + 21 -193.535594 0.986E-03 0.345533 0.583E-02 0.009036 0.173E-03 8814.2466 + 22 -193.535263 0.998E-03 0.343316 0.599E-02 0.008985 0.173E-03 9021.5582 + 23 -193.535175 0.957E-03 0.342877 0.574E-02 0.008969 0.166E-03 9133.9274 + 24 -193.535463 0.961E-03 0.344776 0.582E-02 0.009014 0.165E-03 9438.7618 + 25 -193.535530 0.924E-03 0.345110 0.559E-02 0.009027 0.159E-03 9594.6032 + 26 -193.535446 0.891E-03 0.344584 0.539E-02 0.009014 0.153E-03 9686.0907 + 27 -193.535609 0.873E-03 0.345292 0.524E-02 0.009047 0.151E-03 10114.6642 + 28 -193.535403 0.866E-03 0.344054 0.520E-02 0.009014 0.150E-03 10546.6765 + 29 -193.535669 0.877E-03 0.345485 0.522E-02 0.009063 0.153E-03 10959.8691 + 30 -193.535570 0.853E-03 0.344821 0.508E-02 0.009047 0.148E-03 11385.0420 + 31 -193.535386 0.845E-03 0.343609 0.506E-02 0.009019 0.146E-03 11448.6056 + 32 -193.535887 0.962E-03 0.346529 0.572E-02 0.009106 0.167E-03 11816.3947 + 33 -193.535896 0.932E-03 0.346465 0.554E-02 0.009111 0.162E-03 11951.3086 + 34 -193.535772 0.913E-03 0.345913 0.541E-02 0.009086 0.159E-03 12359.6754 + 35 -193.535977 0.910E-03 0.347025 0.537E-02 0.009124 0.159E-03 12463.6354 + 36 -193.535909 0.887E-03 0.346844 0.522E-02 0.009106 0.155E-03 12638.7328 + 37 -193.536192 0.908E-03 0.348611 0.538E-02 0.009152 0.158E-03 12732.3612 + 38 -193.536082 0.891E-03 0.348012 0.527E-02 0.009131 0.155E-03 12866.1180 + 39 -193.536142 0.870E-03 0.348552 0.516E-02 0.009138 0.151E-03 12943.4071 + 40 -193.536092 0.849E-03 0.348302 0.503E-02 0.009129 0.148E-03 13060.8710 + 41 -193.535898 0.851E-03 0.346856 0.512E-02 0.009103 0.146E-03 13334.6442 + 42 -193.535925 0.831E-03 0.346957 0.500E-02 0.009110 0.143E-03 13609.4629 + 43 -193.535734 0.834E-03 0.345673 0.505E-02 0.009080 0.143E-03 13949.3042 + 44 -193.535677 0.817E-03 0.345388 0.495E-02 0.009069 0.140E-03 14040.2268 + 45 -193.535671 0.799E-03 0.345326 0.484E-02 0.009069 0.137E-03 14227.7679 + 46 -193.535650 0.781E-03 0.345220 0.473E-02 0.009064 0.134E-03 14242.7969 + 47 -193.535665 0.765E-03 0.345342 0.464E-02 0.009066 0.131E-03 14579.4386 + 48 -193.535721 0.750E-03 0.345748 0.456E-02 0.009074 0.128E-03 14670.0138 + 49 -193.535698 0.735E-03 0.345653 0.446E-02 0.009070 0.126E-03 14753.9169 + 50 -193.535730 0.721E-03 0.345898 0.438E-02 0.009073 0.123E-03 14964.7278 + 51 -193.535784 0.710E-03 0.346304 0.432E-02 0.009081 0.121E-03 15116.8707 + 52 -193.535636 0.712E-03 0.345392 0.434E-02 0.009056 0.121E-03 15224.4764 + 53 -193.535629 0.698E-03 0.345439 0.425E-02 0.009053 0.119E-03 15315.7465 + 54 -193.535639 0.685E-03 0.345562 0.418E-02 0.009052 0.117E-03 15452.7599 + 55 -193.535701 0.675E-03 0.345982 0.412E-02 0.009061 0.115E-03 15533.8223 + 56 -193.535535 0.684E-03 0.344935 0.418E-02 0.009034 0.116E-03 15580.6722 + 57 -193.535619 0.678E-03 0.345407 0.414E-02 0.009049 0.115E-03 15604.9786 + 58 -193.535747 0.678E-03 0.346122 0.413E-02 0.009072 0.115E-03 15778.4060 + 59 -193.535722 0.667E-03 0.345870 0.407E-02 0.009070 0.113E-03 15786.1424 + 60 -193.535687 0.657E-03 0.345611 0.401E-02 0.009065 0.112E-03 15888.0855 + 61 -193.535593 0.653E-03 0.345035 0.398E-02 0.009050 0.111E-03 15980.5989 + 62 -193.535531 0.645E-03 0.344780 0.393E-02 0.009037 0.110E-03 16050.3925 + 63 -193.535602 0.639E-03 0.345212 0.389E-02 0.009049 0.109E-03 16253.7538 + 64 -193.535618 0.629E-03 0.345308 0.383E-02 0.009051 0.107E-03 16296.3439 + 65 -193.535660 0.620E-03 0.345627 0.378E-02 0.009056 0.105E-03 16339.9935 + 67 -193.535528 0.609E-03 0.344737 0.372E-02 0.009036 0.103E-03 16424.3982 + 68 -193.535541 0.600E-03 0.344843 0.367E-02 0.009037 0.102E-03 16557.5968 + 69 -193.535599 0.594E-03 0.345269 0.364E-02 0.009045 0.101E-03 16684.0845 + 70 -193.535692 0.593E-03 0.345742 0.362E-02 0.009063 0.101E-03 16714.3593 + 71 -193.535581 0.595E-03 0.344910 0.366E-02 0.009049 0.100E-03 16878.7722 + 72 -193.535634 0.589E-03 0.345255 0.363E-02 0.009058 0.992E-04 16933.9780 + 73 -193.535649 0.581E-03 0.345376 0.358E-02 0.009059 0.979E-04 16937.5610 + 74 -193.535548 0.582E-03 0.344678 0.360E-02 0.009045 0.977E-04 17177.7509 + 75 -193.535583 0.575E-03 0.344833 0.355E-02 0.009051 0.966E-04 17230.3728 + 76 -193.535596 0.567E-03 0.344906 0.351E-02 0.009054 0.953E-04 17322.8441 + 77 -193.535544 0.562E-03 0.344545 0.348E-02 0.009046 0.944E-04 17444.5728 + 78 -193.535570 0.556E-03 0.344693 0.344E-02 0.009050 0.933E-04 17524.9700 + 79 -193.535482 0.556E-03 0.344136 0.344E-02 0.009036 0.932E-04 17567.8328 + 80 -193.535599 0.561E-03 0.344968 0.349E-02 0.009053 0.937E-04 17735.8478 + 81 -193.535628 0.555E-03 0.345164 0.345E-02 0.009057 0.926E-04 17826.7062 + 82 -193.535727 0.557E-03 0.345810 0.347E-02 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0.321E-04 35273.0335 + 599 -193.535783 0.191E-03 0.346370 0.119E-02 0.009077 0.319E-04 35332.8319 + 601 -193.535796 0.191E-03 0.346453 0.119E-02 0.009079 0.319E-04 35388.4877 + 602 -193.535798 0.191E-03 0.346475 0.119E-02 0.009079 0.319E-04 35421.4408 + 604 -193.535792 0.191E-03 0.346424 0.119E-02 0.009078 0.318E-04 35439.9292 + 607 -193.535810 0.190E-03 0.346522 0.118E-02 0.009082 0.317E-04 35500.8728 + 608 -193.535810 0.190E-03 0.346523 0.118E-02 0.009082 0.317E-04 35551.5370 + 609 -193.535811 0.189E-03 0.346521 0.118E-02 0.009082 0.316E-04 35579.7501 + 611 -193.535815 0.189E-03 0.346551 0.118E-02 0.009083 0.315E-04 35610.3604 + 614 -193.535814 0.189E-03 0.346542 0.118E-02 0.009083 0.315E-04 35670.9850 + 617 -193.535826 0.188E-03 0.346629 0.117E-02 0.009084 0.314E-04 35716.8592 + 618 -193.535826 0.188E-03 0.346629 0.117E-02 0.009084 0.313E-04 35743.9357 + 619 -193.535830 0.187E-03 0.346648 0.117E-02 0.009085 0.313E-04 35761.3502 + 620 -193.535827 0.187E-03 0.346624 0.117E-02 0.009085 0.312E-04 35774.6033 + 621 -193.535828 0.187E-03 0.346646 0.117E-02 0.009085 0.312E-04 35777.3993 + 624 -193.535848 0.186E-03 0.346805 0.116E-02 0.009087 0.310E-04 35840.9193 + 626 -193.535837 0.186E-03 0.346744 0.116E-02 0.009085 0.310E-04 35889.2204 + 627 -193.535830 0.185E-03 0.346702 0.116E-02 0.009084 0.309E-04 35931.3155 + 629 -193.535824 0.185E-03 0.346672 0.116E-02 0.009083 0.309E-04 35946.2282 + 633 -193.535820 0.184E-03 0.346644 0.115E-02 0.009082 0.307E-04 36009.3440 + 635 -193.535815 0.184E-03 0.346625 0.115E-02 0.009081 0.306E-04 36054.5283 + 636 -193.535809 0.184E-03 0.346594 0.115E-02 0.009080 0.306E-04 36062.9084 + 638 -193.535811 0.185E-03 0.346600 0.115E-02 0.009081 0.308E-04 36100.4250 + 639 -193.535809 0.184E-03 0.346586 0.115E-02 0.009080 0.307E-04 36114.6367 + 642 -193.535835 0.184E-03 0.346757 0.115E-02 0.009084 0.307E-04 36181.8617 + 645 -193.535828 0.184E-03 0.346731 0.115E-02 0.009083 0.306E-04 36232.5884 + 646 -193.535825 0.183E-03 0.346703 0.115E-02 0.009082 0.305E-04 36257.6417 + 647 -193.535834 0.183E-03 0.346748 0.115E-02 0.009084 0.306E-04 36268.2509 + 648 -193.535834 0.183E-03 0.346749 0.114E-02 0.009084 0.305E-04 36285.5399 + 653 -193.535809 0.183E-03 0.346580 0.114E-02 0.009080 0.305E-04 36338.0487 + 656 -193.535824 0.183E-03 0.346652 0.114E-02 0.009083 0.304E-04 36348.1644 + 657 -193.535818 0.182E-03 0.346620 0.114E-02 0.009082 0.304E-04 36401.2507 + 658 -193.535819 0.182E-03 0.346636 0.114E-02 0.009082 0.303E-04 36441.8129 + 661 -193.535819 0.182E-03 0.346630 0.113E-02 0.009082 0.303E-04 36454.8434 + 664 -193.535814 0.181E-03 0.346595 0.113E-02 0.009082 0.302E-04 36520.4010 + 666 -193.535814 0.180E-03 0.346598 0.113E-02 0.009082 0.301E-04 36573.9874 + 669 -193.535838 0.180E-03 0.346756 0.113E-02 0.009085 0.300E-04 36612.7642 + 670 -193.535832 0.180E-03 0.346725 0.113E-02 0.009084 0.300E-04 36625.5989 + 674 -193.535828 0.179E-03 0.346689 0.112E-02 0.009084 0.298E-04 36675.6553 + 675 -193.535828 0.179E-03 0.346677 0.112E-02 0.009084 0.298E-04 36688.3888 + 678 -193.535828 0.179E-03 0.346667 0.112E-02 0.009084 0.298E-04 36734.6569 + 679 -193.535834 0.179E-03 0.346709 0.112E-02 0.009085 0.298E-04 36763.2041 + 681 -193.535828 0.179E-03 0.346662 0.112E-02 0.009084 0.298E-04 36783.3193 + 682 -193.535820 0.179E-03 0.346617 0.112E-02 0.009083 0.298E-04 36793.2041 + 683 -193.535812 0.179E-03 0.346577 0.112E-02 0.009081 0.298E-04 36845.2788 + 684 -193.535818 0.178E-03 0.346622 0.111E-02 0.009082 0.297E-04 36858.9630 + 685 -193.535809 0.178E-03 0.346577 0.111E-02 0.009080 0.297E-04 36911.0766 + 687 -193.535815 0.178E-03 0.346618 0.111E-02 0.009081 0.297E-04 36940.9203 + 689 -193.535800 0.178E-03 0.346519 0.111E-02 0.009079 0.296E-04 36963.6029 + 694 -193.535783 0.177E-03 0.346396 0.111E-02 0.009077 0.295E-04 37031.7193 + 698 -193.535773 0.176E-03 0.346333 0.110E-02 0.009075 0.294E-04 37081.9265 + 700 -193.535763 0.177E-03 0.346271 0.110E-02 0.009073 0.294E-04 37109.5138 + 701 -193.535764 0.176E-03 0.346276 0.110E-02 0.009074 0.294E-04 37133.7032 + 707 -193.535742 0.176E-03 0.346134 0.110E-02 0.009070 0.293E-04 37202.1281 + 710 -193.535736 0.175E-03 0.346104 0.109E-02 0.009069 0.292E-04 37268.0452 + 711 -193.535736 0.175E-03 0.346098 0.109E-02 0.009069 0.291E-04 37293.2528 + 713 -193.535732 0.174E-03 0.346067 0.109E-02 0.009069 0.290E-04 37300.2929 + 715 -193.535734 0.174E-03 0.346073 0.109E-02 0.009069 0.290E-04 37357.2667 + 717 -193.535737 0.174E-03 0.346096 0.109E-02 0.009069 0.289E-04 37372.0097 diff --git a/output/cyclopentadiene.nofci2.out b/output/cyclopentadiene.nofci2.out new file mode 100644 index 0000000..011c91a --- /dev/null +++ b/output/cyclopentadiene.nofci2.out @@ -0,0 +1,2320 @@ +Master : irene6070 +Slaves : irene6082,irene6081,irene6089,irene6086,irene6085,irene6090,irene6073,irene6078,irene6072,irene6077,irene6087,irene6075,irene6088,irene6084,irene6083,irene6080,irene6076,irene6071,irene6074 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform cyclopentadiene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:49:36 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : cyclopentadiene + + +Task server running : tcp://10.131.14.129:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000289 s ] [ CPU TIME: 0.029276 s ] <<<<< .. + +* mo_num 100 + MO map initialized: 12753775 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016293 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081695 s ] [ CPU TIME: 0.284775 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.244215 s ] [ CPU TIME: 20.924082 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.348560 s ] [ CPU TIME: 34.176225 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.362985 s ] [ CPU TIME: 36.008625 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.524459 s ] [ CPU TIME: 56.508633 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.525376 s ] [ CPU TIME: 56.625763 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.526061 s ] [ CPU TIME: 56.713049 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.598921 s ] [ CPU TIME: 65.922456 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.765543 s ] [ CPU TIME: 86.432468 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.775310 s ] [ CPU TIME: 87.608935 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.778050 s ] [ CPU TIME: 87.958260 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.792221 s ] [ CPU TIME: 89.750091 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.855089 s ] [ CPU TIME: 93.669106 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.858168 s ] [ CPU TIME: 93.961585 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.088900 s ] [ CPU TIME: 123.264812 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.264972 s ] [ CPU TIME: 145.599539 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.454463 s ] [ CPU TIME: 169.664453 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0783 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10511221 + cpu time : 392.237551000000 s + wall time : 3.74568891525269 s ( x 104.717065371548 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.168476 GB ] [ VIRT MEM : 8.958767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.198357 s ] [ CPU TIME: 428.306833 s ] <<<<< .. + + Read mo_coef + Buffers : 34.28730 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.954762 GB ] [ VIRT MEM : 11.702927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.348725 s ] [ CPU TIME: 444.164620 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.954762 GB ] [ VIRT MEM : 11.702927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.349510 s ] [ CPU TIME: 444.271846 s ] <<<<< .. + + 20.00000 % in 3.29362893104553 s 211.092391967773 MB + Molecular integrals provided: + Size of MO map 211.224533081055 MB + Number of MO integrals: 9773423 + cpu time : 357.540623000000 s + wall time : 4.10662007331848 s ( x 87.0644512072134 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082939 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.218664 s ] [ CPU TIME: 786.174592 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.220756 s ] [ CPU TIME: 786.444620 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.227212 s ] [ CPU TIME: 787.265131 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083008 GB ] [ VIRT MEM : 9.997845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.228108 s ] [ CPU TIME: 787.379829 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.589008 GB ] [ VIRT MEM : 12.747852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.830369 s ] [ CPU TIME: 2479.267869 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.691873 s ] [ CPU TIME: 2849.236774 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.695737 s ] [ CPU TIME: 2849.237184 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.214161 GB ] [ VIRT MEM : 13.435360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.701702 s ] [ CPU TIME: 2849.237502 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1199613 +* Number of unique beta determinants 1199998 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.922917 s ] [ CPU TIME: 4184.958812 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.926902 s ] [ CPU TIME: 4185.469624 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 11.317505 GB ] [ VIRT MEM : 25.192345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.950982 s ] [ CPU TIME: 4188.528482 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 11.329548 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.042881 s ] [ CPU TIME: 4200.019479 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.329700 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.073077 s ] [ CPU TIME: 4203.885853 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.329700 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.074003 s ] [ CPU TIME: 4204.005035 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 11.331558 GB ] [ VIRT MEM : 25.252476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.111161 s ] [ CPU TIME: 4208.756190 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.294969 s ] [ CPU TIME: 40902.981772 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.295225 s ] [ CPU TIME: 40903.020260 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900159770432 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 13.219131 GB ] [ VIRT MEM : 26.978840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.296617 s ] [ CPU TIME: 40903.195206 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.562977 GB ] [ VIRT MEM : 29.556984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 551.645124 s ] [ CPU TIME: 40971.976400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.563099 GB ] [ VIRT MEM : 29.556984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.154395 s ] [ CPU TIME: 40988.379495 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.600391 s ] [ CPU TIME: 41168.508040 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.601697 s ] [ CPU TIME: 41168.508381 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.675363 s ] [ CPU TIME: 41168.508731 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.678213 s ] [ CPU TIME: 41168.509064 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.682142 s ] [ CPU TIME: 41168.509300 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.685488 s ] [ CPU TIME: 41168.509599 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.690051 s ] [ CPU TIME: 41168.509876 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.796108 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.690973 s ] [ CPU TIME: 41168.510135 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.813961 GB ] [ VIRT MEM : 30.931988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.699801 s ] [ CPU TIME: 41169.582129 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.241863 GB ] [ VIRT MEM : 30.529301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.108445 s ] [ CPU TIME: 41193.348036 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.428004 s ] [ CPU TIME: 41234.220620 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.429188 s ] [ CPU TIME: 41234.375447 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.430426 s ] [ CPU TIME: 41234.532673 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.432283 s ] [ CPU TIME: 41234.769075 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.549801 GB ] [ VIRT MEM : 30.873055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.432531 s ] [ CPU TIME: 41234.802995 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.04885390028358 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4806950194 0.005424 0.433E-10 + 1 -193.4806950195 0.005424 0.115E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 45.257092 GB ] [ VIRT MEM : 89.061802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1195.482648 s ] [ CPU TIME: 103808.627669 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.069534 GB ] [ VIRT MEM : 32.343033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1196.756376 s ] [ CPU TIME: 103809.897632 s ] <<<<< .. + +* Energy of state 1 -193.4806950194729 +* S^2 of state 1 0.5423801741700767E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 16.499310 GB ] [ VIRT MEM : 30.624275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1399.745051 s ] [ CPU TIME: 105587.658387 s ] <<<<< .. + +* Number of generators 41942971 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 18.218128 GB ] [ VIRT MEM : 32.514912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1401.111234 s ] [ CPU TIME: 105589.020943 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 18.535831 GB ] [ VIRT MEM : 32.858665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1401.452825 s ] [ CPU TIME: 105632.708944 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 18.535831 GB ] [ VIRT MEM : 32.858665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1401.453846 s ] [ CPU TIME: 105632.843590 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.349735 GB ] [ VIRT MEM : 28.063251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1413.353217 s ] [ CPU TIME: 106105.959485 s ] <<<<< .. + +* Number of selectors 41942971 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.980217 GB ] [ VIRT MEM : 33.875778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1415.877815 s ] [ CPU TIME: 106132.263050 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4806950194729 + +.. >>>>> [ RES MEM : 25.899837 GB ] [ VIRT MEM : 38.098286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1434.334508 s ] [ CPU TIME: 108173.077763 s ] <<<<< .. + +* Number of generators 41942971 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.899837 GB ] [ VIRT MEM : 38.098286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1435.191554 s ] [ CPU TIME: 108173.934504 s ] <<<<< .. + +* Number of selectors 41942971 +* pt2_n_tasks_max 638 +* Number of tasks 42847469 +* Number of fragmented tasks 20881 +* Number of threads for PT2 128 +* Memory (Gb) 46.17832506138831 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 95 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 50.622108 GB ] [ VIRT MEM : 75.752254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.506693 s ] [ CPU TIME: 109771.267348 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 69.718456 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1551.993673 s ] [ CPU TIME: 110964.985242 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 69.725574 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1551.994658 s ] [ CPU TIME: 110965.017097 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 69.729946 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1551.995425 s ] [ CPU TIME: 110965.041106 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 69.737816 GB ] [ VIRT MEM : 86.267376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1551.996561 s ] [ CPU TIME: 110965.076706 s ] <<<<< .. + + 3 -193.535830 0.464E-02 0.346032 0.299E-01 0.009098 0.731E-03 1073.3046 + 4 -193.536534 0.321E-02 0.348471 0.202E-01 0.009278 0.529E-03 1355.5707 + 5 -193.536462 0.243E-02 0.348581 0.153E-01 0.009253 0.401E-03 1631.9013 + 6 -193.537023 0.204E-02 0.352020 0.128E-01 0.009338 0.335E-03 1914.2946 + 7 -193.535878 0.208E-02 0.344765 0.131E-01 0.009154 0.340E-03 2146.8759 + 8 -193.535646 0.181E-02 0.344357 0.113E-01 0.009090 0.300E-03 2444.9664 + 9 -193.535248 0.164E-02 0.342082 0.102E-01 0.009016 0.274E-03 2693.4364 + 10 -193.536117 0.171E-02 0.348854 0.114E-01 0.009126 0.269E-03 2749.8855 + 11 -193.536642 0.164E-02 0.351841 0.108E-01 0.009221 0.261E-03 2827.7624 + 12 -193.536288 0.153E-02 0.349625 0.100E-01 0.009162 0.245E-03 3066.7952 + 13 -193.535745 0.151E-02 0.346135 0.989E-02 0.009075 0.242E-03 3145.4074 + 14 -193.535432 0.143E-02 0.344168 0.936E-02 0.009024 0.230E-03 3354.3801 + 15 -193.535800 0.138E-02 0.346434 0.901E-02 0.009085 0.222E-03 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0.009062 0.193E-04 22549.2119 + 1627 -193.535691 0.116E-03 0.345764 0.721E-03 0.009063 0.193E-04 22555.6585 + 1628 -193.535691 0.116E-03 0.345761 0.720E-03 0.009062 0.193E-04 22559.0836 + 1632 -193.535685 0.116E-03 0.345715 0.720E-03 0.009062 0.193E-04 22581.1890 + 1633 -193.535683 0.116E-03 0.345704 0.720E-03 0.009061 0.193E-04 22582.2897 + 1638 -193.535680 0.115E-03 0.345681 0.718E-03 0.009061 0.192E-04 22594.1188 + 1643 -193.535672 0.115E-03 0.345633 0.716E-03 0.009059 0.192E-04 22607.3168 + 1646 -193.535672 0.115E-03 0.345641 0.715E-03 0.009059 0.192E-04 22617.2928 + 1647 -193.535671 0.115E-03 0.345634 0.715E-03 0.009059 0.192E-04 22630.0994 + 1657 -193.535693 0.115E-03 0.345785 0.716E-03 0.009063 0.192E-04 22650.6842 + 1661 -193.535690 0.115E-03 0.345764 0.715E-03 0.009062 0.191E-04 22652.8563 + 1662 -193.535689 0.115E-03 0.345761 0.715E-03 0.009062 0.191E-04 22669.7605 + 1666 -193.535690 0.115E-03 0.345764 0.713E-03 0.009062 0.191E-04 22671.6594 + 1674 -193.535689 0.114E-03 0.345767 0.712E-03 0.009062 0.191E-04 22686.4750 + 1682 -193.535702 0.114E-03 0.345832 0.709E-03 0.009064 0.190E-04 22703.8514 + 1684 -193.535701 0.114E-03 0.345824 0.708E-03 0.009064 0.190E-04 22715.9925 + 1685 -193.535701 0.114E-03 0.345824 0.708E-03 0.009064 0.190E-04 22725.5899 + 1691 -193.535699 0.113E-03 0.345812 0.705E-03 0.009064 0.189E-04 22746.9793 + 1694 -193.535700 0.113E-03 0.345813 0.704E-03 0.009064 0.189E-04 22759.5187 + 1697 -193.535708 0.113E-03 0.345858 0.704E-03 0.009065 0.189E-04 22779.6289 + 1700 -193.535708 0.113E-03 0.345862 0.703E-03 0.009065 0.188E-04 22781.5765 + 1705 -193.535699 0.113E-03 0.345806 0.703E-03 0.009064 0.188E-04 22802.5511 + 1714 -193.535715 0.113E-03 0.345909 0.702E-03 0.009066 0.188E-04 22814.6691 + 1715 -193.535713 0.113E-03 0.345903 0.702E-03 0.009066 0.188E-04 22817.9308 + 1717 -193.535713 0.113E-03 0.345898 0.701E-03 0.009066 0.188E-04 22828.4625 + 1720 -193.535706 0.113E-03 0.345848 0.701E-03 0.009065 0.188E-04 22837.2313 + 1724 -193.535714 0.112E-03 0.345898 0.700E-03 0.009066 0.187E-04 22852.1604 + 1727 -193.535717 0.112E-03 0.345915 0.699E-03 0.009067 0.187E-04 22866.0983 + 1730 -193.535728 0.112E-03 0.345986 0.699E-03 0.009069 0.187E-04 22873.6952 + 1733 -193.535724 0.112E-03 0.345966 0.699E-03 0.009068 0.187E-04 22888.5583 + 1735 -193.535724 0.112E-03 0.345965 0.698E-03 0.009068 0.187E-04 22889.9228 + 1742 -193.535714 0.112E-03 0.345898 0.696E-03 0.009066 0.186E-04 22911.8929 + 1748 -193.535712 0.112E-03 0.345889 0.697E-03 0.009066 0.186E-04 22926.1572 + 1754 -193.535707 0.112E-03 0.345866 0.695E-03 0.009065 0.186E-04 22940.3505 + 1755 -193.535707 0.112E-03 0.345858 0.695E-03 0.009065 0.186E-04 22956.0320 + 1765 -193.535699 0.111E-03 0.345813 0.694E-03 0.009064 0.186E-04 22964.4779 + 1767 -193.535698 0.111E-03 0.345813 0.694E-03 0.009063 0.186E-04 22975.0649 + 1768 -193.535700 0.111E-03 0.345824 0.694E-03 0.009064 0.186E-04 22982.9177 + 1770 -193.535703 0.111E-03 0.345846 0.693E-03 0.009064 0.185E-04 22997.2048 + 1771 -193.535701 0.111E-03 0.345834 0.693E-03 0.009064 0.185E-04 22998.4425 + 1772 -193.535698 0.111E-03 0.345816 0.693E-03 0.009063 0.185E-04 23004.7573 + 1776 -193.535698 0.111E-03 0.345815 0.693E-03 0.009063 0.185E-04 23015.2087 + 1784 -193.535686 0.111E-03 0.345739 0.692E-03 0.009061 0.185E-04 23032.6753 + 1785 -193.535685 0.111E-03 0.345734 0.691E-03 0.009061 0.185E-04 23042.0610 + 1787 -193.535682 0.111E-03 0.345718 0.691E-03 0.009061 0.185E-04 23066.4762 + 1796 -193.535685 0.111E-03 0.345735 0.690E-03 0.009061 0.184E-04 23076.4211 + 1800 -193.535680 0.110E-03 0.345704 0.689E-03 0.009061 0.184E-04 23093.9235 + 1807 -193.535689 0.110E-03 0.345753 0.687E-03 0.009062 0.184E-04 23103.9355 + 1810 -193.535688 0.110E-03 0.345750 0.686E-03 0.009062 0.183E-04 23116.8270 + 1813 -193.535688 0.110E-03 0.345747 0.685E-03 0.009062 0.183E-04 23120.7368 + 1814 -193.535691 0.110E-03 0.345765 0.685E-03 0.009063 0.183E-04 23206.2404 + 1865 -193.535685 0.108E-03 0.345723 0.672E-03 0.009062 0.179E-04 23210.5240 + 1866 -193.535685 0.108E-03 0.345723 0.672E-03 0.009062 0.179E-04 23213.5564 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.063937195550023E-003 + ------- + +.. >>>>> [ RES MEM : 30.620754 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24821.597335 s ] [ CPU TIME: 3066788.519163 s ] <<<<< .. + +* Number of generators 41942971 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.620754 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24822.496120 s ] [ CPU TIME: 3066789.416925 s ] <<<<< .. + +* Number of selectors 41942971 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9250088406933574 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.48069502 +# PT2 -0.05500404 0.00010775 +# rPT2 -0.05450996 0.00010678 +# +# E+PT2 -193.53569906 0.00010775 +# E+rPT2 -193.53520498 0.00010678 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 5.423801741700767E-003 + E = -193.480695019473 + Variance = 0.345811489747610 +/- 6.721269123710045E-004 + PT norm = 9.520471204488790E-002 +/- 9.422017970604620E-005 + PT2 = -5.500403854182230E-002 +/- 1.077487639357823E-004 + rPT2 = -5.450996365472417E-002 +/- 1.067809084875672E-004 + E+PT2 = -193.535699058015 +/- 1.077487639357823E-004 + E+rPT2 = -193.535204983128 +/- 1.067809084875672E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 32.183247 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24841.339683 s ] [ CPU TIME: 3068857.050265 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 = 156.890015977043 + Ven = -763.046118227021 + Vee = 219.317047257033 + Vecp = 0.000000000000000E+000 + T = 193.358359973472 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 32.183292 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24897.683904 s ] [ CPU TIME: 3076068.517886 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24897.698471 s ] [ CPU TIME: 3076070.367013 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24897.718834 s ] [ CPU TIME: 3076072.947119 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 32.183296 GB ] [ VIRT MEM : 44.724560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24897.857533 s ] [ CPU TIME: 3076090.543493 s ] <<<<< .. + +* Number of unique alpha determinants 2041479 +* Number of unique beta determinants 2043144 + +.. >>>>> [ RES MEM : 43.831726 GB ] [ VIRT MEM : 61.426556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26297.458690 s ] [ CPU TIME: 3215098.165685 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 128.2244716323912 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4806950195 0.005424 0.182E-02 + 1 -193.4905212911 0.004919 0.680E-04 + 2 -193.4906471370 0.004838 0.471E-05 + 3 -193.4906623273 0.004837 0.922E-06 + 4 -193.4906652190 0.004829 0.196E-06 + 5 -193.4906658093 0.004821 0.374E-07 + 6 -193.4906659197 0.004819 0.746E-08 + 7 -193.4906659418 0.004820 0.144E-08 + 8 -193.4906659461 0.004820 0.280E-09 + 9 -193.4906659469 0.004820 0.532E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 127.634720 GB ] [ VIRT MEM : 174.148987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38227.136814 s ] [ CPU TIME: 4412165.649414 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.259663 GB ] [ VIRT MEM : 60.711468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38234.097543 s ] [ CPU TIME: 4412172.572888 s ] <<<<< .. + +* Energy of state 1 -193.4906659469453 +* S^2 of state 1 0.4820300791262811E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 43.251545 GB ] [ VIRT MEM : 60.711468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38633.323513 s ] [ CPU TIME: 4415634.230509 s ] <<<<< .. + +* Number of generators 83885968 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.437023 GB ] [ VIRT MEM : 55.038620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38662.493630 s ] [ CPU TIME: 4416441.546877 s ] <<<<< .. + +* Number of selectors 83885968 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.4906659469453 + +.. >>>>> [ RES MEM : 54.114311 GB ] [ VIRT MEM : 68.511112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38720.460253 s ] [ CPU TIME: 4422131.559370 s ] <<<<< .. + +* Number of generators 83885968 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 54.114311 GB ] [ VIRT MEM : 68.511112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38722.353128 s ] [ CPU TIME: 4422133.451727 s ] <<<<< .. + +* Number of selectors 83885968 +* pt2_n_tasks_max 638 +* Number of tasks 84828091 +* Number of fragmented tasks 21708 +* Number of threads for PT2 128 +* Memory (Gb) 50.75176107645035 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.536575 0.229E-02 0.297378 0.138E-01 0.007357 0.391E-03 2290.1286 + 4 -193.539219 0.328E-02 0.313359 0.198E-01 0.007806 0.559E-03 2904.7309 + 5 -193.538669 0.255E-02 0.309599 0.155E-01 0.007729 0.430E-03 3454.0033 + 6 -193.538570 0.205E-02 0.309481 0.125E-01 0.007705 0.347E-03 4037.7522 + 7 -193.537165 0.226E-02 0.301115 0.136E-01 0.007467 0.383E-03 4526.8581 + 8 -193.537671 0.202E-02 0.304670 0.123E-01 0.007534 0.337E-03 5083.1891 + 9 -193.538079 0.182E-02 0.306863 0.110E-01 0.007608 0.306E-03 5655.8820 + 10 -193.537708 0.167E-02 0.304553 0.101E-01 0.007542 0.281E-03 5808.8225 + 11 -193.538319 0.163E-02 0.308507 0.998E-02 0.007639 0.272E-03 5942.8802 + 12 -193.537781 0.158E-02 0.305007 0.977E-02 0.007553 0.263E-03 6342.7998 + 13 -193.537836 0.145E-02 0.305204 0.897E-02 0.007566 0.242E-03 6595.1749 + 14 -193.538130 0.138E-02 0.306312 0.837E-02 0.007632 0.233E-03 6978.7723 + 15 -193.538456 0.132E-02 0.308655 0.813E-02 0.007675 0.221E-03 7424.3193 + 17 -193.538985 0.149E-02 0.311887 0.917E-02 0.007763 0.248E-03 7488.7419 + 18 -193.538968 0.140E-02 0.312206 0.865E-02 0.007752 0.234E-03 7819.9723 + 19 -193.539042 0.133E-02 0.312746 0.819E-02 0.007761 0.221E-03 8237.0774 + 20 -193.539286 0.128E-02 0.314407 0.795E-02 0.007797 0.213E-03 8732.7512 + 21 -193.539173 0.122E-02 0.314014 0.756E-02 0.007772 0.204E-03 8789.2829 + 22 -193.539052 0.117E-02 0.313248 0.725E-02 0.007750 0.196E-03 8890.5489 + 23 -193.539023 0.112E-02 0.312991 0.693E-02 0.007748 0.187E-03 9038.4197 + 24 -193.539321 0.111E-02 0.315295 0.703E-02 0.007785 0.183E-03 9287.0736 + 25 -193.539546 0.109E-02 0.316556 0.686E-02 0.007827 0.180E-03 9474.1254 + 26 -193.539366 0.106E-02 0.315275 0.672E-02 0.007800 0.175E-03 9529.1182 + 27 -193.539241 0.103E-02 0.314540 0.650E-02 0.007778 0.170E-03 9955.1118 + 28 -193.539323 0.997E-03 0.315332 0.631E-02 0.007786 0.164E-03 10370.0850 + 29 -193.539446 0.970E-03 0.316141 0.614E-02 0.007805 0.159E-03 10775.8508 + 30 -193.539221 0.964E-03 0.314586 0.614E-02 0.007772 0.157E-03 11176.7222 + 31 -193.539030 0.952E-03 0.313479 0.604E-02 0.007740 0.156E-03 11224.5024 + 32 -193.538672 0.989E-03 0.311095 0.632E-02 0.007684 0.161E-03 11609.8427 + 33 -193.538468 0.981E-03 0.309800 0.627E-02 0.007650 0.160E-03 11746.9720 + 34 -193.538716 0.984E-03 0.311051 0.621E-02 0.007700 0.163E-03 12173.2925 + 35 -193.538450 0.992E-03 0.309467 0.623E-02 0.007654 0.164E-03 12299.8442 + 36 -193.538356 0.969E-03 0.308956 0.608E-02 0.007638 0.161E-03 12552.6560 + 37 -193.538320 0.943E-03 0.308739 0.592E-02 0.007631 0.156E-03 12631.7551 + 38 -193.538434 0.924E-03 0.309408 0.580E-02 0.007650 0.153E-03 12672.8182 + 39 -193.538441 0.900E-03 0.309681 0.565E-02 0.007645 0.149E-03 12826.0608 + 40 -193.538339 0.883E-03 0.309142 0.553E-02 0.007626 0.147E-03 12990.6660 + 41 -193.538309 0.862E-03 0.308746 0.541E-02 0.007626 0.143E-03 13385.6976 + 42 -193.538241 0.844E-03 0.308228 0.531E-02 0.007616 0.140E-03 13742.8151 + 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45747.5270 + 1420 -193.537635 0.131E-03 0.305057 0.834E-03 0.007508 0.215E-04 45753.6836 + 1421 -193.537638 0.131E-03 0.305073 0.833E-03 0.007508 0.215E-04 45782.6412 + 1424 -193.537629 0.131E-03 0.305018 0.832E-03 0.007507 0.215E-04 45796.3875 + 1425 -193.537632 0.131E-03 0.305036 0.832E-03 0.007507 0.215E-04 45838.4822 + 1431 -193.537628 0.131E-03 0.305006 0.831E-03 0.007507 0.214E-04 45869.1091 + 1439 -193.537636 0.130E-03 0.305051 0.828E-03 0.007508 0.213E-04 45911.3304 + 1442 -193.537644 0.130E-03 0.305101 0.828E-03 0.007509 0.213E-04 45938.3047 + 1445 -193.537646 0.130E-03 0.305105 0.826E-03 0.007510 0.213E-04 45955.3236 + 1446 -193.537644 0.130E-03 0.305091 0.825E-03 0.007510 0.213E-04 45972.8856 + 1448 -193.537640 0.130E-03 0.305065 0.824E-03 0.007509 0.213E-04 45992.1987 + 1450 -193.537640 0.130E-03 0.305063 0.823E-03 0.007509 0.212E-04 46023.7373 + 1455 -193.537636 0.129E-03 0.305038 0.821E-03 0.007508 0.212E-04 46027.6323 + 1456 -193.537631 0.129E-03 0.305008 0.821E-03 0.007508 0.212E-04 46035.1281 + 1457 -193.537626 0.129E-03 0.304974 0.821E-03 0.007507 0.212E-04 46053.4965 + 1460 -193.537621 0.129E-03 0.304944 0.820E-03 0.007506 0.212E-04 46099.4587 + 1463 -193.537619 0.129E-03 0.304938 0.819E-03 0.007505 0.211E-04 46113.2821 + 1465 -193.537618 0.129E-03 0.304930 0.818E-03 0.007505 0.211E-04 46134.0358 + 1469 -193.537621 0.129E-03 0.304941 0.817E-03 0.007506 0.211E-04 46154.4282 + 1470 -193.537620 0.129E-03 0.304933 0.817E-03 0.007506 0.211E-04 46182.6201 + 1474 -193.537609 0.129E-03 0.304874 0.815E-03 0.007504 0.211E-04 46205.2687 + 1480 -193.537615 0.128E-03 0.304907 0.813E-03 0.007505 0.210E-04 46246.5725 + 1481 -193.537616 0.128E-03 0.304907 0.812E-03 0.007505 0.210E-04 46266.9282 + 1484 -193.537618 0.128E-03 0.304910 0.812E-03 0.007506 0.210E-04 46283.2425 + 1485 -193.537624 0.128E-03 0.304947 0.812E-03 0.007507 0.210E-04 46309.0712 + 1489 -193.537628 0.128E-03 0.304974 0.811E-03 0.007507 0.210E-04 46319.0263 + 1493 -193.537622 0.128E-03 0.304936 0.810E-03 0.007506 0.209E-04 46358.6995 + 1494 -193.537619 0.128E-03 0.304912 0.810E-03 0.007506 0.209E-04 46366.6213 + 1496 -193.537619 0.128E-03 0.304926 0.809E-03 0.007506 0.209E-04 46428.4992 + 1503 -193.537620 0.127E-03 0.304937 0.806E-03 0.007506 0.208E-04 46461.2731 + 1512 -193.537609 0.126E-03 0.304866 0.801E-03 0.007504 0.207E-04 46485.3535 + 1519 -193.537617 0.126E-03 0.304926 0.801E-03 0.007505 0.207E-04 46517.0839 + 1522 -193.537611 0.126E-03 0.304885 0.801E-03 0.007504 0.207E-04 46540.3011 + 1525 -193.537611 0.126E-03 0.304884 0.801E-03 0.007504 0.207E-04 46597.8752 + 1528 -193.537607 0.126E-03 0.304864 0.800E-03 0.007503 0.207E-04 46611.5386 + 1531 -193.537598 0.126E-03 0.304803 0.799E-03 0.007502 0.206E-04 46643.2915 + 1532 -193.537601 0.126E-03 0.304826 0.799E-03 0.007503 0.206E-04 46645.9041 + 1538 -193.537601 0.126E-03 0.304824 0.797E-03 0.007502 0.206E-04 46696.5882 + 1543 -193.537610 0.125E-03 0.304885 0.796E-03 0.007504 0.205E-04 46731.1701 + 1546 -193.537607 0.125E-03 0.304865 0.794E-03 0.007503 0.205E-04 46755.2521 + 1547 -193.537610 0.125E-03 0.304885 0.794E-03 0.007504 0.205E-04 46765.2269 diff --git a/output/cyclopentadiene.scf.out b/output/cyclopentadiene.scf.out new file mode 100644 index 0000000..64a3642 --- /dev/null +++ b/output/cyclopentadiene.scf.out @@ -0,0 +1,358 @@ +Date: 11/05/2021 17:27:37 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : cyclopentadiene + + +Task server running : tcp://10.131.5.1:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000991 s ] [ CPU TIME: 0.032632 s ] <<<<< .. + +* mo_num 100 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098479 s ] [ CPU TIME: 6.541981 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016708 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099194 s ] [ CPU TIME: 6.635401 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180220 s ] [ CPU TIME: 16.919326 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183845 s ] [ CPU TIME: 17.379942 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184540 s ] [ CPU TIME: 17.468989 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017174 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.201224 s ] [ CPU TIME: 19.519584 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.223124 s ] [ CPU TIME: 22.270035 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017239 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.245707 s ] [ CPU TIME: 25.082967 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.264037 s ] [ CPU TIME: 27.403553 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.313779 s ] [ CPU TIME: 33.721765 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017410 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.326884 s ] [ CPU TIME: 35.386791 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.359015 s ] [ CPU TIME: 39.468035 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.391971 s ] [ CPU TIME: 43.652895 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0783 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.494467 s ] [ CPU TIME: 56.629082 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.543489 s ] [ CPU TIME: 62.857604 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.575428 s ] [ CPU TIME: 66.916462 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.577436 s ] [ CPU TIME: 67.172126 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.594263 s ] [ CPU TIME: 69.312789 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.603391 s ] [ CPU TIME: 70.472668 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.604194 s ] [ CPU TIME: 70.575006 s ] <<<<< .. + + AO map initialized : 15487395 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020626 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.605467 s ] [ CPU TIME: 70.737710 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020866 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.606330 s ] [ CPU TIME: 70.847543 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024155 GB ] [ VIRT MEM : 9.045559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.703644 s ] [ CPU TIME: 78.815714 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10511221 + cpu time : 267.420128000000 s + wall time : 2.95528292655945 s ( x 90.4888413886421 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.587825 s ] [ CPU TIME: 341.523070 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.588114 s ] [ CPU TIME: 341.563866 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900159770432 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.607860 s ] [ CPU TIME: 344.071348 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.645193 s ] [ CPU TIME: 348.813170 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.657398 s ] [ CPU TIME: 350.363677 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.234638 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.726078 s ] [ CPU TIME: 359.086951 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.239025 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.781579 s ] [ CPU TIME: 366.169547 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.922384 s ] [ CPU TIME: 384.158654 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.923248 s ] [ CPU TIME: 384.268975 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.923989 s ] [ CPU TIME: 384.363233 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.924895 s ] [ CPU TIME: 384.477358 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.243313 GB ] [ VIRT MEM : 9.319660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.945861 s ] [ CPU TIME: 387.135274 s ] <<<<< .. + + Energy of the guess = -192.808319785266 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -192.8083197853 -0.0000000001 0.0000008032 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.244831 GB ] [ VIRT MEM : 9.319660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.251216 s ] [ CPU TIME: 426.204378 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.248207 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.771043 s ] [ CPU TIME: 482.158525 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -11.2325456710 + 2 -11.2294885412 + 3 -11.2288542141 + 4 -11.2270786827 + 5 -11.2269980737 + 6 -1.1491306624 + 7 -0.9618213916 + 8 -0.9540190415 + 9 -0.7528411712 + 10 -0.7250929713 + 11 -0.6927076518 + 12 -0.5911347562 + 13 -0.5570314463 + 14 -0.5234015513 + 15 -0.5047580554 + 16 -0.4994297275 + 17 -0.4103094607 + 18 -0.3041762413 + 19 0.1306136430 + 20 0.1947989136 + 21 0.2282793822 + 22 0.2335225421 + 23 0.2472701411 + 24 0.2528025796 + 25 0.2559141136 + 26 0.2621336829 + 27 0.3683314950 + 28 0.3815398967 + 29 0.4564403031 + 30 0.4658343893 + 31 0.5928607067 + 32 0.6155457001 + 33 0.6591521883 + 34 0.6922037656 + 35 0.7068481970 + 36 0.7322741582 + 37 0.7475816918 + 38 0.7479206900 + 39 0.7598636538 + 40 0.7902017711 + 41 0.8203917728 + 42 0.8377323228 + 43 0.8514091214 + 44 0.8802243083 + 45 0.8920082394 + 46 0.9150852501 + 47 0.9404582452 + 48 0.9645807320 + 49 0.9887585520 + 50 1.0250777225 + 51 1.0750113973 + 52 1.1358176607 + 53 1.1732244615 + 54 1.1751129692 + 55 1.2383333479 + 56 1.2478017909 + 57 1.2811480483 + 58 1.3139567280 + 59 1.3376862587 + 60 1.4598751315 + 61 1.5063058886 + 62 1.5271618341 + 63 1.6192428930 + 64 1.6212159945 + 65 1.7511336477 + 66 1.7516654246 + 67 1.8008646757 + 68 1.8105119312 + 69 1.8509004873 + 70 1.8807220629 + 71 1.9240187961 + 72 1.9473586851 + 73 1.9591771584 + 74 2.0011152296 + 75 2.0286145587 + 76 2.0352982949 + 77 2.0470948560 + 78 2.0500440944 + 79 2.0986194836 + 80 2.0999426705 + 81 2.1318940502 + 82 2.1831911998 + 83 2.1984759833 + 84 2.3022656688 + 85 2.3025237272 + 86 2.3763980996 + 87 2.4245160880 + 88 2.4667579121 + 89 2.5043855026 + 90 2.5554271632 + 91 2.6132073592 + 92 2.7612328617 + 93 2.7727720681 + 94 2.8034966718 + 95 2.8901269163 + 96 2.9133731726 + 97 2.9412279940 + 98 2.9751120913 + 99 3.3061902437 + 100 3.6234275438 +======== ================ + + +.. >>>>> [ RES MEM : 0.251957 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.781068 s ] [ CPU TIME: 483.440753 s ] <<<<< .. + +* SCF energy -192.8083197853362 + +.. >>>>> [ RES MEM : 0.256336 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.509595 s ] [ CPU TIME: 539.342146 s ] <<<<< .. + +Wall time: 0:00:11 + diff --git a/output/furan.fci.out b/output/furan.fci.out new file mode 100644 index 0000000..32f3789 --- /dev/null +++ b/output/furan.fci.out @@ -0,0 +1,4739 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform furan + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 21/05/2021 02:57:53 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : furan + + +Task server running : tcp://10.131.0.31:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000271 s ] [ CPU TIME: 0.022623 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016277 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036776 s ] [ CPU TIME: 0.296376 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041356 s ] [ CPU TIME: 0.880212 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042868 s ] [ CPU TIME: 1.072838 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044031 s ] [ CPU TIME: 1.221270 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016655 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047303 s ] [ CPU TIME: 1.631671 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016655 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047986 s ] [ CPU TIME: 1.719074 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016655 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048710 s ] [ CPU TIME: 1.808711 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052451 s ] [ CPU TIME: 2.242881 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055686 s ] [ CPU TIME: 2.639531 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059927 s ] [ CPU TIME: 3.131881 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061034 s ] [ CPU TIME: 3.272248 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017017 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064152 s ] [ CPU TIME: 3.661590 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138307 s ] [ CPU TIME: 8.551187 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172250 s ] [ CPU TIME: 12.866805 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221441 s ] [ CPU TIME: 19.114781 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019749 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.224879 s ] [ CPU TIME: 19.553244 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.228192 s ] [ CPU TIME: 19.974923 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0737 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 64.6799888610840 MB + Number of AO integrals : 5467665 + cpu time : 218.936299000000 s + wall time : 2.02023887634277 s ( x 108.371490898314 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.109741 GB ] [ VIRT MEM : 8.890354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.067095 s ] [ CPU TIME: 220.548424 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.625870 GB ] [ VIRT MEM : 10.949020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.161181 s ] [ CPU TIME: 227.332651 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.625870 GB ] [ VIRT MEM : 10.949020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.161936 s ] [ CPU TIME: 227.432889 s ] <<<<< .. + + 15.78947 % in 2.31103301048279 s 83.5171623229980 MB + Molecular integrals provided: + Size of MO map 83.5768051147461 MB + Number of MO integrals: 4410761 + cpu time : 259.978949000000 s + wall time : 2.76176095008850 s ( x 94.1352107218653 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.488136 GB ] [ VIRT MEM : 9.370590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.833874 s ] [ CPU TIME: 481.162217 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.488136 GB ] [ VIRT MEM : 9.370590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.919393 s ] [ CPU TIME: 492.021798 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.488136 GB ] [ VIRT MEM : 9.370590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.921340 s ] [ CPU TIME: 492.272300 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.488136 GB ] [ VIRT MEM : 9.370590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.922093 s ] [ CPU TIME: 492.366888 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.491192 GB ] [ VIRT MEM : 9.373577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.925608 s ] [ CPU TIME: 492.816258 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.491936 GB ] [ VIRT MEM : 9.373577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.961252 s ] [ CPU TIME: 497.345499 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.491936 GB ] [ VIRT MEM : 9.373577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.964552 s ] [ CPU TIME: 497.765596 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083996 GB ] [ VIRT MEM : 11.493824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.094389 s ] [ CPU TIME: 514.374233 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083996 GB ] [ VIRT MEM : 11.493824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.098509 s ] [ CPU TIME: 514.903227 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083996 GB ] [ VIRT MEM : 11.493824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.103774 s ] [ CPU TIME: 515.573373 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090004 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.127609 s ] [ CPU TIME: 518.603807 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090145 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.171068 s ] [ CPU TIME: 524.166424 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090145 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.171874 s ] [ CPU TIME: 524.268726 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090229 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.264936 s ] [ CPU TIME: 536.130384 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090229 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.265831 s ] [ CPU TIME: 536.243438 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.090229 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.266077 s ] [ CPU TIME: 536.276981 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297632074 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090229 GB ] [ VIRT MEM : 11.553932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.266836 s ] [ CPU TIME: 536.371041 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.095856 GB ] [ VIRT MEM : 11.561752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.322890 s ] [ CPU TIME: 543.494115 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.561886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.603233 s ] [ CPU TIME: 579.088314 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.604196 s ] [ CPU TIME: 579.211359 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.604841 s ] [ CPU TIME: 579.293564 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.605605 s ] [ CPU TIME: 579.391041 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.606395 s ] [ CPU TIME: 579.491202 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.607051 s ] [ CPU TIME: 579.575271 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.607729 s ] [ CPU TIME: 579.660748 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.608507 s ] [ CPU TIME: 579.758179 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.609235 s ] [ CPU TIME: 579.854419 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.096901 GB ] [ VIRT MEM : 11.564873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.609901 s ] [ CPU TIME: 579.937705 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.139530 GB ] [ VIRT MEM : 11.623524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.621967 s ] [ CPU TIME: 581.448170 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.139664 GB ] [ VIRT MEM : 11.623524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.622427 s ] [ CPU TIME: 581.507063 s ] <<<<< .. + +* Energy of state 1 -228.6433125748642 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.623714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.686570 s ] [ CPU TIME: 589.661281 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.623714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.687195 s ] [ CPU TIME: 589.743442 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.623714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.687859 s ] [ CPU TIME: 589.826045 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.623714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.688566 s ] [ CPU TIME: 589.916272 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.139740 GB ] [ VIRT MEM : 11.626701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.689189 s ] [ CPU TIME: 589.996372 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.139961 GB ] [ VIRT MEM : 11.633694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.690061 s ] [ CPU TIME: 590.107022 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6433125748642 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.143951 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.728896 s ] [ CPU TIME: 593.213914 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144115 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.971164 s ] [ CPU TIME: 615.537677 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144115 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.971742 s ] [ CPU TIME: 615.537956 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144115 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.972368 s ] [ CPU TIME: 615.538182 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144115 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.975333 s ] [ CPU TIME: 615.538414 s ] <<<<< .. + + Overlap of perturbed states: + 0.414052905044142 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3681953140892980E-12 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.64331257 +# PT2 -0.87322786 0.00000000 +# rPT2 -0.61753549 0.00000000 +# +# E+PT2 -229.51654044 0.00000000 +# E+rPT2 -229.26084807 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.643312574864 + Variance = 2.47476491441452 +/- 0.000000000000000E+000 + PT norm = 0.643469428212516 +/- 0.000000000000000E+000 + PT2 = -0.873227860289867 +/- 0.000000000000000E+000 + rPT2 = -0.617535494729321 +/- 0.000000000000000E+000 + E+PT2 = -229.516540435154 +/- 0.000000000000000E+000 + E+rPT2 = -229.260848069594 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.144386 GB ] [ VIRT MEM : 11.638107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.190154 s ] [ CPU TIME: 615.756029 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.667399558101 + Vee = 239.450164385834 + Vecp = 0.000000000000000E+000 + T = 228.465692834196 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154160 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.353656 s ] [ CPU TIME: 636.476781 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154163 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.357159 s ] [ CPU TIME: 636.921070 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154163 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.361030 s ] [ CPU TIME: 637.409046 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.154163 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.381693 s ] [ CPU TIME: 640.014807 s ] <<<<< .. + +* Saved determinants 5 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.155685 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.453938 s ] [ CPU TIME: 649.196773 s ] <<<<< .. + +* Energy of state 1 -228.6640226984767 +* S^2 of state 1 0.1438060332923075E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.155869 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.505957 s ] [ CPU TIME: 655.813907 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 1.155869 GB ] [ VIRT MEM : 11.653748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.506355 s ] [ CPU TIME: 655.867771 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6640226984767 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.352631493825264 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3284113100115178E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.66402270 +# PT2 -0.82497711 0.00000000 +# rPT2 -0.60990530 0.00000000 +# +# E+PT2 -229.48899981 0.00000000 +# E+rPT2 -229.27392799 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.438060332923075E-002 + E = -228.664022698477 + Variance = 2.43999297891688 +/- 0.000000000000000E+000 + PT norm = 0.593827831804189 +/- 0.000000000000000E+000 + PT2 = -0.824977111862699 +/- 0.000000000000000E+000 + rPT2 = -0.609905296179117 +/- 0.000000000000000E+000 + E+PT2 = -229.488999810339 +/- 0.000000000000000E+000 + E+rPT2 = -229.273927994656 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.620288710250 + Vee = 239.372218820204 + Vecp = 0.000000000000000E+000 + T = 228.475817428362 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6175 -230.31944673 + =========== =================== + +* Saved determinants 10 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.163586 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.006729 s ] [ CPU TIME: 712.244691 s ] <<<<< .. + +* Energy of state 1 -228.6741277855683 +* S^2 of state 1 0.2060255608830504E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.163597 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.177286 s ] [ CPU TIME: 733.915938 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 1.163597 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.177744 s ] [ CPU TIME: 733.974441 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6741277855683 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.329692400260361 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4850396168277338E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.67412779 +# PT2 -0.80379648 0.00000000 +# rPT2 -0.60449806 0.00000000 +# +# E+PT2 -229.47792427 0.00000000 +# E+rPT2 -229.27862585 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 2.060255608830504E-002 + E = -228.674127785568 + Variance = 2.42033322312460 +/- 0.000000000000000E+000 + PT norm = 0.574188471027032 +/- 0.000000000000000E+000 + PT2 = -0.803796480889812 +/- 0.000000000000000E+000 + rPT2 = -0.604498063411075 +/- 0.000000000000000E+000 + E+PT2 = -229.477924266458 +/- 0.000000000000000E+000 + E+rPT2 = -229.278625848979 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.587229034226 + Vee = 239.327891001112 + Vecp = 0.000000000000000E+000 + T = 228.476980484339 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6099 -229.80381941 + -0.6175 -230.11791588 + =========== =================== + +* Saved determinants 20 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.165562 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.820831 s ] [ CPU TIME: 806.763371 s ] <<<<< .. + +* Energy of state 1 -228.6830282039057 +* S^2 of state 1 0.1490085709798780E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.165581 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.874714 s ] [ CPU TIME: 813.609327 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + +.. >>>>> [ RES MEM : 1.165581 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.875132 s ] [ CPU TIME: 813.665037 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6830282039057 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.315331559280940 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6231405158345451E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.68302820 +# PT2 -0.78608246 0.00000000 +# rPT2 -0.59763065 0.00000000 +# +# E+PT2 -229.46911066 0.00000000 +# E+rPT2 -229.28065886 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.490085709798780E-002 + E = -228.683028203906 + Variance = 2.40005576262143 +/- 0.000000000000000E+000 + PT norm = 0.561543906814899 +/- 0.000000000000000E+000 + PT2 = -0.786082457545836 +/- 0.000000000000000E+000 + rPT2 = -0.597630652134256 +/- 0.000000000000000E+000 + E+PT2 = -229.469110661452 +/- 0.000000000000000E+000 + E+rPT2 = -229.280658856040 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.648374325890 + Vee = 239.351910230992 + Vecp = 0.000000000000000E+000 + T = 228.505206127785 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6045 -229.45757957 + -0.6099 -229.60221977 + -0.6175 -229.87835999 + =========== =================== + +* Saved determinants 40 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.170139 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.509421 s ] [ CPU TIME: 885.400054 s ] <<<<< .. + +* Energy of state 1 -228.6929789064398 +* S^2 of state 1 0.8282879161219935E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.170185 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.666618 s ] [ CPU TIME: 905.347124 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 21 +* Number of unique alpha determinants 21 + +.. >>>>> [ RES MEM : 1.170185 GB ] [ VIRT MEM : 11.656017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.667034 s ] [ CPU TIME: 905.402998 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6929789064398 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.301894264569384 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7771932888294322E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.69297891 +# PT2 -0.76731177 0.00000000 +# rPT2 -0.58938102 0.00000000 +# +# E+PT2 -229.46029068 0.00000000 +# E+rPT2 -229.28235993 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.282879161219935E-003 + E = -228.692978906440 + Variance = 2.36996461324501 +/- 0.000000000000000E+000 + PT norm = 0.549449055481383 +/- 0.000000000000000E+000 + PT2 = -0.767311774389981 +/- 0.000000000000000E+000 + rPT2 = -0.589381023691489 +/- 0.000000000000000E+000 + E+PT2 = -229.460290680830 +/- 0.000000000000000E+000 + E+rPT2 = -229.282359930131 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.707366052888 + Vee = 239.369527167265 + Vecp = 0.000000000000000E+000 + T = 228.536630215975 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5976 -229.40389035 + -0.6045 -229.42724753 + -0.6099 -229.51113469 + -0.6175 -229.70911154 + =========== =================== + +* Saved determinants 80 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.174541 GB ] [ VIRT MEM : 11.814262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.585415 s ] [ CPU TIME: 999.893710 s ] <<<<< .. + +* Energy of state 1 -228.7057098881484 +* S^2 of state 1 0.7086011760535781E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.174763 GB ] [ VIRT MEM : 11.814262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.649295 s ] [ CPU TIME: 1007.966576 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 38 +* Number of unique alpha determinants 39 + +.. >>>>> [ RES MEM : 1.174763 GB ] [ VIRT MEM : 11.814262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.649804 s ] [ CPU TIME: 1008.032282 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7057098881484 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.287146569708176 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9738720196240089E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.70570989 +# PT2 -0.74437794 0.00000000 +# rPT2 -0.57831637 0.00000000 +# +# E+PT2 -229.45008783 0.00000000 +# E+rPT2 -229.28402626 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 7.086011760535781E-003 + E = -228.705709888148 + Variance = 2.33499962367346 +/- 0.000000000000000E+000 + PT norm = 0.535860587940722 +/- 0.000000000000000E+000 + PT2 = -0.744377937273935 +/- 0.000000000000000E+000 + rPT2 = -0.578316374212691 +/- 0.000000000000000E+000 + E+PT2 = -229.450087825422 +/- 0.000000000000000E+000 + E+rPT2 = -229.284026262361 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.690720916437 + Vee = 239.334560372619 + Vecp = 0.000000000000000E+000 + T = 228.542220892462 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5894 -229.37112050 + -0.5976 -229.38416977 + -0.6045 -229.40160830 + -0.6099 -229.45341419 + -0.6175 -229.58741383 + =========== =================== + +* Saved determinants 160 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.180168 GB ] [ VIRT MEM : 11.992149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.457663 s ] [ CPU TIME: 1101.462566 s ] <<<<< .. + +* Energy of state 1 -228.7226601817022 +* S^2 of state 1 0.1746263670453742E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.180229 GB ] [ VIRT MEM : 11.992149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.599323 s ] [ CPU TIME: 1119.346590 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 65 +* Number of unique alpha determinants 65 + +.. >>>>> [ RES MEM : 1.180229 GB ] [ VIRT MEM : 11.992149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.600004 s ] [ CPU TIME: 1119.434910 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7226601817022 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.270127560383422 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1234013342415361 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.72266018 +# PT2 -0.71591609 0.00000000 +# rPT2 -0.56365684 0.00000000 +# +# E+PT2 -229.43857627 0.00000000 +# E+rPT2 -229.28631702 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.746263670453742E-002 + E = -228.722660181702 + Variance = 2.28172600868191 +/- 0.000000000000000E+000 + PT norm = 0.519737972812668 +/- 0.000000000000000E+000 + PT2 = -0.715916088884717 +/- 0.000000000000000E+000 + rPT2 = -0.563656841418825 +/- 0.000000000000000E+000 + E+PT2 = -229.438576270587 +/- 0.000000000000000E+000 + E+rPT2 = -229.286317023121 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.689393232824 + Vee = 239.305163637206 + Vecp = 0.000000000000000E+000 + T = 228.553339650709 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5783 -229.37439643 + -0.5894 -229.37308535 + -0.5976 -229.37874707 + -0.6045 -229.38921520 + -0.6099 -229.42096356 + -0.6175 -229.50821775 + =========== =================== + +* Saved determinants 320 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.189980 GB ] [ VIRT MEM : 12.205616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.522014 s ] [ CPU TIME: 1227.496180 s ] <<<<< .. + +* Energy of state 1 -228.7465251663116 +* S^2 of state 1 0.2451943585898327E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.190144 GB ] [ VIRT MEM : 12.205616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.812476 s ] [ CPU TIME: 1264.235831 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 114 +* Number of unique alpha determinants 114 + +.. >>>>> [ RES MEM : 1.190144 GB ] [ VIRT MEM : 12.205616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.813046 s ] [ CPU TIME: 1264.312113 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7465251663116 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.247648106906360 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1596215074851886 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.74652517 +# PT2 -0.67796663 0.00000000 +# rPT2 -0.54339571 0.00000000 +# +# E+PT2 -229.42449179 0.00000000 +# E+rPT2 -229.28992087 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.451943585898327E-002 + E = -228.746525166312 + Variance = 2.21677672269152 +/- 0.000000000000000E+000 + PT norm = 0.497642549332712 +/- 0.000000000000000E+000 + PT2 = -0.677966625897650 +/- 0.000000000000000E+000 + rPT2 = -0.543395707607589 +/- 0.000000000000000E+000 + E+PT2 = -229.424491792209 +/- 0.000000000000000E+000 + E+rPT2 = -229.289920873919 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.688459690785 + Vee = 239.266714063692 + Vecp = 0.000000000000000E+000 + T = 228.566990697574 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5637 -229.38657475 + -0.5783 -229.38189833 + -0.5894 -229.37920884 + -0.5976 -229.38085174 + -0.6045 -229.38626519 + -0.6099 -229.40505810 + -0.6175 -229.45979843 + =========== =================== + +* Saved determinants 640 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.207661 GB ] [ VIRT MEM : 12.763885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.061694 s ] [ CPU TIME: 1421.753902 s ] <<<<< .. + +* Energy of state 1 -228.7790131056168 +* S^2 of state 1 0.2695301391600919E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.208328 GB ] [ VIRT MEM : 12.763885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.144315 s ] [ CPU TIME: 1431.865364 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 210 +* Number of unique alpha determinants 209 + +.. >>>>> [ RES MEM : 1.208443 GB ] [ VIRT MEM : 12.763885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.145309 s ] [ CPU TIME: 1431.995103 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7790131056168 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.221103809909872 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2081172321326381 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.77901311 +# PT2 -0.63050275 0.00000000 +# rPT2 -0.51633837 0.00000000 +# +# E+PT2 -229.40951585 0.00000000 +# E+rPT2 -229.29535147 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.695301391600919E-002 + E = -228.779013105617 + Variance = 2.12604643010973 +/- 0.000000000000000E+000 + PT norm = 0.470216769064941 +/- 0.000000000000000E+000 + PT2 = -0.630502747789750 +/- 0.000000000000000E+000 + rPT2 = -0.516338367526907 +/- 0.000000000000000E+000 + E+PT2 = -229.409515853407 +/- 0.000000000000000E+000 + E+rPT2 = -229.295351473144 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.804965722244 + Vee = 239.294710552352 + Vecp = 0.000000000000000E+000 + T = 228.623012301068 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5434 -229.39898423 + -0.5637 -229.39413478 + -0.5783 -229.38991871 + -0.5894 -229.38692468 + -0.5976 -229.38663217 + -0.6045 -229.38899901 + -0.6099 -229.39983374 + =========== =================== + +* Number of unique alpha determinants 369 +* Number of unique beta determinants 369 +* Saved determinants 1280 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.841521 s ] [ CPU TIME: 1629.932384 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.842412 s ] [ CPU TIME: 1630.049201 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.843059 s ] [ CPU TIME: 1630.134365 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.843762 s ] [ CPU TIME: 1630.223373 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.845077 s ] [ CPU TIME: 1630.391314 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.215862 GB ] [ VIRT MEM : 12.779537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.845327 s ] [ CPU TIME: 1630.424748 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3873325884342194E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.7790131056 0.026953 0.191E-01 + 1 -228.8192699154 0.032335 0.119E-03 + 2 -228.8194399959 0.032696 0.178E-05 + 3 -228.8194424754 0.032683 0.490E-07 + 4 -228.8194425389 0.032683 0.861E-09 + 5 -228.8194425402 0.032684 0.132E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.217152 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.860356 s ] [ CPU TIME: 1632.341711 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.217152 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.860662 s ] [ CPU TIME: 1632.381685 s ] <<<<< .. + +* Energy of state 1 -228.8194425402302 +* S^2 of state 1 0.3268393965545174E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.217342 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.047364 s ] [ CPU TIME: 1655.680507 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 55 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.217342 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.053798 s ] [ CPU TIME: 1656.502215 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8194425402302 + +.. >>>>> [ RES MEM : 1.217342 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.055456 s ] [ CPU TIME: 1656.712927 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 55 + +.. >>>>> [ RES MEM : 1.217342 GB ] [ VIRT MEM : 12.780594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.061129 s ] [ CPU TIME: 1657.438574 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3234638124704361E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.394711 0.542E-03 2.010503 0.182E-02 0.192770 0.173E-03 1.1380 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.192799546576751 + ------- + +.. >>>>> [ RES MEM : 1.237869 GB ] [ VIRT MEM : 12.793171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.434597 s ] [ CPU TIME: 1830.612598 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 55 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.237869 GB ] [ VIRT MEM : 12.793171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.441902 s ] [ CPU TIME: 1831.556185 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2674788551971869 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.81944254 +# PT2 -0.57534908 0.00009577 +# rPT2 -0.48235186 0.00008029 +# +# E+PT2 -229.39479162 0.00009577 +# E+rPT2 -229.30179440 0.00008029 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.268393965545174E-002 + E = -228.819442540230 + Variance = 2.01127860160138 +/- 5.111425691285077E-004 + PT norm = 0.439089451680123 +/- 3.243922490716786E-005 + PT2 = -0.575349082347144 +/- 9.576784772651353E-005 + rPT2 = -0.482351862052895 +/- 8.028829990869830E-005 + E+PT2 = -229.394791622577 +/- 9.576784772651353E-005 + E+rPT2 = -229.301794402283 +/- 8.028829990869830E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.694660479287 + Vee = 239.155849797331 + Vecp = 0.000000000000000E+000 + T = 228.611138378519 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5163 -229.39323537 + -0.5434 -229.39556528 + -0.5637 -229.39420535 + -0.5783 -229.39197640 + -0.5894 -229.38999355 + -0.5976 -229.38945928 + -0.6045 -229.39059986 + =========== =================== + +* Number of unique alpha determinants 606 +* Number of unique beta determinants 606 +* Saved determinants 2560 + +.. >>>>> [ RES MEM : 1.239967 GB ] [ VIRT MEM : 12.793171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.614340 s ] [ CPU TIME: 1852.720960 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6910230964422226E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.8194425402 0.032684 0.219E-01 + 1 -228.8692566281 0.040114 0.844E-03 + 2 -228.8696799406 0.039885 0.191E-04 + 3 -228.8697002801 0.040048 0.354E-06 + 4 -228.8697008067 0.040055 0.668E-08 + 5 -228.8697008173 0.040056 0.952E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.241501 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.632681 s ] [ CPU TIME: 1855.067803 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.241501 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.632938 s ] [ CPU TIME: 1855.104077 s ] <<<<< .. + +* Energy of state 1 -228.8697008173136 +* S^2 of state 1 0.4005626098494847E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.241631 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.206023 s ] [ CPU TIME: 1920.724302 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 71 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.241638 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.211404 s ] [ CPU TIME: 1921.410093 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8697008173136 + +.. >>>>> [ RES MEM : 1.241837 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.213458 s ] [ CPU TIME: 1921.674354 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 71 + +.. >>>>> [ RES MEM : 1.241837 GB ] [ VIRT MEM : 12.795628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.217594 s ] [ CPU TIME: 1922.203093 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5690049082040786E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.380850 0.656E-03 1.868804 0.146E-02 0.161938 0.208E-03 1.8145 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.161912538799425 + ------- + +.. >>>>> [ RES MEM : 1.285217 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.288932 s ] [ CPU TIME: 2184.027656 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 71 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.285217 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.293589 s ] [ CPU TIME: 2184.630382 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3397915037186279 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.86970082 +# PT2 -0.51108825 0.00006818 +# rPT2 -0.43986809 0.00005868 +# +# E+PT2 -229.38078907 0.00006818 +# E+rPT2 -229.30956891 0.00005868 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.005626098494847E-002 + E = -228.869700817314 + Variance = 1.86840421043560 +/- 4.760484130250863E-004 + PT norm = 0.402383571731532 +/- 2.601786675028135E-005 + PT2 = -0.511088253922923 +/- 6.817841325893748E-005 + rPT2 = -0.439868094074462 +/- 5.867774981530410E-005 + E+PT2 = -229.380789071237 +/- 6.817841325893748E-005 + E+rPT2 = -229.309568911388 +/- 5.867774981530410E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.689783972083 + Vee = 239.075489947814 + Vecp = 0.000000000000000E+000 + T = 228.636363443749 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4824 -229.39006456 + -0.5163 -229.39133363 + -0.5434 -229.39299925 + -0.5637 -229.39281721 + -0.5783 -229.39177724 + -0.5894 -229.39063771 + -0.5976 -229.39025452 + =========== =================== + +* Number of unique alpha determinants 1003 +* Number of unique beta determinants 1003 +* Saved determinants 5120 + +.. >>>>> [ RES MEM : 1.287941 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.491010 s ] [ CPU TIME: 2208.239433 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1257987320423126E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.8697008173 0.040056 0.241E-01 + 1 -228.9297253435 0.045340 0.126E-02 + 2 -228.9302581320 0.043937 0.384E-04 + 3 -228.9303021828 0.044335 0.447E-06 + 4 -228.9303029737 0.044365 0.104E-07 + 5 -228.9303029928 0.044364 0.206E-09 + 6 -228.9303029932 0.044365 0.409E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.533566 s ] [ CPU TIME: 2213.684008 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.533836 s ] [ CPU TIME: 2213.724145 s ] <<<<< .. + +* Energy of state 1 -228.9303029931937 +* S^2 of state 1 0.4436479869517652E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.292332 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.862288 s ] [ CPU TIME: 2253.691317 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.292332 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.866214 s ] [ CPU TIME: 2254.193987 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9303029931937 + +.. >>>>> [ RES MEM : 1.292683 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.868857 s ] [ CPU TIME: 2254.533016 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + +.. >>>>> [ RES MEM : 1.292683 GB ] [ VIRT MEM : 12.845238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.871402 s ] [ CPU TIME: 2254.855190 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1060082629323006 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.370677 0.169E-02 1.706222 0.755E-02 0.130528 0.449E-03 3.3934 + 46 -229.370419 0.112E-03 1.702729 0.823E-03 0.130520 0.306E-04 4.3936 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.130520208026686 + ------- + +.. >>>>> [ RES MEM : 1.400383 GB ] [ VIRT MEM : 12.958775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.530463 s ] [ CPU TIME: 2847.545209 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.400383 GB ] [ VIRT MEM : 12.958775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.532928 s ] [ CPU TIME: 2847.864087 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4243652264615993 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.93030299 +# PT2 -0.44010161 0.00009312 +# rPT2 -0.38929124 0.00008237 +# +# E+PT2 -229.37040460 0.00009312 +# E+rPT2 -229.31959423 0.00008237 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.436479869517652E-002 + E = -228.930302993194 + Variance = 1.70245948651851 +/- 7.727558373526298E-004 + PT norm = 0.361275806035619 +/- 3.638919454416535E-005 + PT2 = -0.440101611605138 +/- 9.311773375367839E-005 + rPT2 = -0.389291238210887 +/- 8.236715548518556E-005 + E+PT2 = -229.370404604799 +/- 9.311773375367839E-005 + E+rPT2 = -229.319594231405 +/- 8.236715548518556E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.714294882869 + Vee = 238.995097944865 + Vecp = 0.000000000000000E+000 + T = 228.680664181602 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4399 -229.39675935 + -0.4824 -229.39403282 + -0.5163 -229.39350426 + -0.5434 -229.39392943 + -0.5637 -229.39367632 + -0.5783 -229.39295382 + -0.5894 -229.39214474 + =========== =================== + +* Number of unique alpha determinants 1692 +* Number of unique beta determinants 1693 +* Saved determinants 10240 + +.. >>>>> [ RES MEM : 1.401554 GB ] [ VIRT MEM : 12.958775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.382512 s ] [ CPU TIME: 2932.898556 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2337326854467392E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.9303029932 0.044365 0.255E-01 + 1 -228.9991915194 0.045102 0.114E-02 + 2 -228.9998292499 0.043403 0.399E-04 + 3 -228.9998751813 0.043586 0.774E-06 + 4 -228.9998765264 0.043587 0.192E-07 + 5 -228.9998765622 0.043584 0.385E-09 + 6 -228.9998765629 0.043584 0.662E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.410328 GB ] [ VIRT MEM : 12.968563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.460195 s ] [ CPU TIME: 2942.832661 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.408020 GB ] [ VIRT MEM : 12.963669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.460990 s ] [ CPU TIME: 2942.938588 s ] <<<<< .. + +* Energy of state 1 -228.9998765629405 +* S^2 of state 1 0.4358438465237695E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.408020 GB ] [ VIRT MEM : 12.963669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.762366 s ] [ CPU TIME: 2977.591946 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.408020 GB ] [ VIRT MEM : 12.963669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.766480 s ] [ CPU TIME: 2978.117326 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -228.9998765629405 + +.. >>>>> [ RES MEM : 1.409401 GB ] [ VIRT MEM : 12.963669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.770765 s ] [ CPU TIME: 2978.668908 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.405796 GB ] [ VIRT MEM : 12.959759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.772341 s ] [ CPU TIME: 2978.870903 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10668 +* Number of fragmented tasks 428 +* Number of threads for PT2 128 +* Memory (Gb) 0.2042894691228866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.363942 0.181E-02 1.506433 0.779E-02 0.099854 0.490E-03 3.5139 + 27 -229.364298 0.353E-03 1.513985 0.233E-02 0.099778 0.651E-04 4.7940 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.980500866653183E-002 + ------- + +.. >>>>> [ RES MEM : 1.641285 GB ] [ VIRT MEM : 13.193649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.028962 s ] [ CPU TIME: 3647.795465 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.641285 GB ] [ VIRT MEM : 13.193649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.030192 s ] [ CPU TIME: 3647.955708 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5181982773636974 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.99987656 +# PT2 -0.36460746 0.00032331 +# rPT2 -0.33152010 0.00029397 +# +# E+PT2 -229.36448403 0.00032331 +# E+rPT2 -229.33139666 0.00029397 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.358438465237695E-002 + E = -228.999876562940 + Variance = 1.51530604103538 +/- 2.219351192376382E-003 + PT norm = 0.315919307207603 +/- 9.193915365928946E-005 + PT2 = -0.364607464233366 +/- 3.233092392470064E-004 + rPT2 = -0.331520097981221 +/- 2.939696007013147E-004 + E+PT2 = -229.364484027174 +/- 3.233092392470064E-004 + E+rPT2 = -229.331396660922 +/- 2.939696007013147E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.652155407787 + Vee = 238.843158003192 + Vecp = 0.000000000000000E+000 + T = 228.700891078448 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3893 -229.39912499 + -0.4399 -229.39815582 + -0.4824 -229.39641180 + -0.5163 -229.39561269 + -0.5434 -229.39551069 + -0.5637 -229.39515975 + -0.5783 -229.39456830 + =========== =================== + +* Number of unique alpha determinants 2942 +* Number of unique beta determinants 2940 +* Saved determinants 20480 + +.. >>>>> [ RES MEM : 1.644894 GB ] [ VIRT MEM : 13.189739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.860891 s ] [ CPU TIME: 3738.294312 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4427244886755943E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.9998765629 0.043584 0.247E-01 + 1 -229.0739828438 0.039892 0.110E-02 + 2 -229.0746769570 0.038343 0.419E-04 + 3 -229.0747299851 0.038336 0.823E-06 + 4 -229.0747315994 0.038307 0.228E-07 + 5 -229.0747316439 0.038303 0.594E-09 + 6 -229.0747316451 0.038302 0.124E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.658165 GB ] [ VIRT MEM : 13.212215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.019058 s ] [ CPU TIME: 3758.534474 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.650894 GB ] [ VIRT MEM : 13.196575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.020441 s ] [ CPU TIME: 3758.714720 s ] <<<<< .. + +* Energy of state 1 -229.0747316450857 +* S^2 of state 1 0.3830215537487912E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.651707 GB ] [ VIRT MEM : 13.196575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.475892 s ] [ CPU TIME: 3811.392367 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.651707 GB ] [ VIRT MEM : 13.196575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.481869 s ] [ CPU TIME: 3812.158998 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -229.0747316450857 + +.. >>>>> [ RES MEM : 1.646343 GB ] [ VIRT MEM : 13.192028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.488083 s ] [ CPU TIME: 3812.955685 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.642612 GB ] [ VIRT MEM : 13.188293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.489864 s ] [ CPU TIME: 3813.184076 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21704 +* Number of fragmented tasks 612 +* Number of threads for PT2 128 +* Memory (Gb) 0.4007848486304283 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.364290 0.487E-03 1.302466 0.368E-02 0.072470 0.280E-03 4.5447 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.217630302111962E-002 + ------- + +.. >>>>> [ RES MEM : 2.047363 GB ] [ VIRT MEM : 13.580200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.960887 s ] [ CPU TIME: 4510.414661 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.047363 GB ] [ VIRT MEM : 13.580200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.962866 s ] [ CPU TIME: 4510.671553 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6162845135405925 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.07473165 +# PT2 -0.28800075 0.00032905 +# rPT2 -0.26861324 0.00030690 +# +# E+PT2 -229.36273239 0.00032905 +# E+rPT2 -229.34334488 0.00030690 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.830215537487912E-002 + E = -229.074731645086 + Variance = 1.29542958616001 +/- 2.728804939843783E-003 + PT norm = 0.268656477720377 +/- 1.257128584702145E-004 + PT2 = -0.288000747916118 +/- 3.290457744937681E-004 + rPT2 = -0.268613237491451 +/- 3.068952126311699E-004 + E+PT2 = -229.362732393002 +/- 3.290457744937681E-004 + E+rPT2 = -229.343344882577 +/- 3.068952126311699E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.717297421079 + Vee = 238.767435511866 + Vecp = 0.000000000000000E+000 + T = 228.766900500920 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3315 -229.39436397 + -0.3893 -229.39632133 + -0.4399 -229.39667299 + -0.4824 -229.39604865 + -0.5163 -229.39564441 + -0.5434 -229.39557835 + -0.5637 -229.39535144 + =========== =================== + +* Number of unique alpha determinants 5314 +* Number of unique beta determinants 5315 +* Saved determinants 40960 + +.. >>>>> [ RES MEM : 2.047951 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.855314 s ] [ CPU TIME: 4586.259154 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8541469275951385E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.0747316451 0.038302 0.215E-01 + 1 -229.1473787926 0.029206 0.928E-03 + 2 -229.1480895632 0.028154 0.123E-04 + 3 -229.1481124264 0.027986 0.353E-06 + 4 -229.1481131249 0.027957 0.989E-08 + 5 -229.1481131454 0.027953 0.276E-09 + 6 -229.1481131460 0.027953 0.744E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.081909 GB ] [ VIRT MEM : 13.634804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.322996 s ] [ CPU TIME: 4646.121238 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.067249 GB ] [ VIRT MEM : 13.602570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.325237 s ] [ CPU TIME: 4646.412158 s ] <<<<< .. + +* Energy of state 1 -229.1481131459979 +* S^2 of state 1 0.2795280218453360E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.044727 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.194956 s ] [ CPU TIME: 4726.914593 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.045334 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.205050 s ] [ CPU TIME: 4728.208261 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -229.1481131459979 + +.. >>>>> [ RES MEM : 2.046249 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.215836 s ] [ CPU TIME: 4729.588669 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.046249 GB ] [ VIRT MEM : 13.581081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.217060 s ] [ CPU TIME: 4729.747686 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 55955 +* Number of fragmented tasks 12424 +* Number of threads for PT2 128 +* Memory (Gb) 0.7937756076455116 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.365550 0.119E-02 1.073393 0.109E-01 0.049407 0.186E-03 5.5729 + 18 -229.367409 0.395E-03 1.081176 0.312E-02 0.049850 0.105E-03 6.6911 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.983276010192834E-002 + ------- + +.. >>>>> [ RES MEM : 2.570164 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.457154 s ] [ CPU TIME: 5646.474038 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.570164 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.458518 s ] [ CPU TIME: 5646.651808 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7073118788541489 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.14811315 +# PT2 -0.21929771 0.00037292 +# rPT2 -0.20888824 0.00035522 +# +# E+PT2 -229.36741086 0.00037292 +# E+rPT2 -229.35700138 0.00035522 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.795280218453360E-002 + E = -229.148113145998 + Variance = 1.08161918189598 +/- 2.982219486748435E-003 + PT norm = 0.223232524740299 +/- 2.250288321936676E-004 + PT2 = -0.219297713416288 +/- 3.729191977371483E-004 + rPT2 = -0.208888236060567 +/- 3.552177183925386E-004 + E+PT2 = -229.367410859414 +/- 3.729191977371483E-004 + E+rPT2 = -229.357001382058 +/- 3.552177183925386E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.823856803046 + Vee = 238.710314241309 + Vecp = 0.000000000000000E+000 + T = 228.857199652532 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2686 -229.40476500 + -0.3315 -229.40017531 + -0.3893 -229.39939875 + -0.4399 -229.39890089 + -0.4824 -229.39814190 + -0.5163 -229.39761244 + -0.5434 -229.39736691 + =========== =================== + +* Number of unique alpha determinants 10414 +* Number of unique beta determinants 10414 +* Saved determinants 81920 + +.. >>>>> [ RES MEM : 2.570339 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.048729 s ] [ CPU TIME: 5787.986673 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1695520542562008 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.1481131460 0.027953 0.166E-01 + 1 -229.2101205107 0.015242 0.625E-03 + 2 -229.2106993063 0.014629 0.893E-05 + 3 -229.2107183822 0.014515 0.281E-06 + 4 -229.2107190189 0.014494 0.928E-08 + 5 -229.2107190399 0.014492 0.279E-09 + 6 -229.2107190406 0.014492 0.943E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.644749 GB ] [ VIRT MEM : 14.206421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.381487 s ] [ CPU TIME: 5958.424958 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.615532 GB ] [ VIRT MEM : 14.141960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.385208 s ] [ CPU TIME: 5958.907212 s ] <<<<< .. + +* Energy of state 1 -229.2107190405747 +* S^2 of state 1 0.1449176769711986E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.574448 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.486525 s ] [ CPU TIME: 6038.055848 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.574448 GB ] [ VIRT MEM : 14.098988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.502088 s ] [ CPU TIME: 6040.051546 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -229.2107190405747 + +.. >>>>> [ RES MEM : 2.589100 GB ] [ VIRT MEM : 14.112511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.519975 s ] [ CPU TIME: 6042.340393 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.589100 GB ] [ VIRT MEM : 14.112511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.521558 s ] [ CPU TIME: 6042.546388 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 126510 +* Number of fragmented tasks 18929 +* Number of threads for PT2 128 +* Memory (Gb) 1.579757125675678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.373159 0.165E-02 0.890587 0.157E-01 0.033072 0.307E-03 6.3626 + 5 -229.373964 0.994E-03 0.896316 0.907E-02 0.033330 0.308E-03 8.7649 + 6 -229.373996 0.801E-03 0.898606 0.769E-02 0.033260 0.259E-03 10.4482 + 7 -229.374078 0.676E-03 0.900319 0.668E-02 0.033252 0.217E-03 12.2799 + 8 -229.373731 0.519E-03 0.899967 0.565E-02 0.033132 0.190E-03 13.4592 + 9 -229.373907 0.490E-03 0.901214 0.512E-02 0.033163 0.170E-03 15.0524 + 11 -229.373947 0.412E-03 0.898511 0.471E-02 0.033234 0.146E-03 16.7007 + 12 -229.373851 0.388E-03 0.896416 0.480E-02 0.033248 0.134E-03 18.2720 + 13 -229.373706 0.337E-03 0.893709 0.545E-02 0.033249 0.917E-04 19.4137 + 14 -229.373805 0.328E-03 0.894337 0.508E-02 0.033283 0.914E-04 21.0305 + 15 -229.373766 0.307E-03 0.892826 0.496E-02 0.033296 0.860E-04 22.0955 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.329854493709353E-002 + ------- + +.. >>>>> [ RES MEM : 3.884315 GB ] [ VIRT MEM : 15.456753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.736957 s ] [ CPU TIME: 8995.619963 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.884315 GB ] [ VIRT MEM : 15.456753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.739107 s ] [ CPU TIME: 8995.897809 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7823197118878742 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.21071904 +# PT2 -0.16313792 0.00030166 +# rPT2 -0.15788072 0.00029193 +# +# E+PT2 -229.37385696 0.00030166 +# E+rPT2 -229.36859977 0.00029193 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.449176769711986E-002 + E = -229.210719040575 + Variance = 0.894056829580624 +/- 4.804157141758636E-003 + PT norm = 0.182478889017589 +/- 2.202898098749493E-004 + PT2 = -0.163137922937890 +/- 3.016555434338581E-004 + rPT2 = -0.157880724537187 +/- 2.919345477760474E-004 + E+PT2 = -229.373856963513 +/- 3.016555434338581E-004 + E+rPT2 = -229.368599765112 +/- 2.919345477760474E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.880296919935 + Vee = 238.650499506672 + Vecp = 0.000000000000000E+000 + T = 228.910848609482 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2089 -229.40449960 + -0.2686 -229.40462294 + -0.3315 -229.40215047 + -0.3893 -229.40120293 + -0.4399 -229.40055932 + -0.4824 -229.39982955 + -0.5163 -229.39929046 + =========== =================== + +* Number of unique alpha determinants 22318 +* Number of unique beta determinants 22317 +* Saved determinants 163840 + +.. >>>>> [ RES MEM : 3.885078 GB ] [ VIRT MEM : 15.448853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.128975 s ] [ CPU TIME: 9205.834529 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3467814587056637 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2107190406 0.014492 0.989E-02 + 1 -229.2510205636 0.004426 0.245E-03 + 2 -229.2513326173 0.004213 0.671E-05 + 3 -229.2513458477 0.004184 0.243E-06 + 4 -229.2513463858 0.004177 0.964E-08 + 5 -229.2513464083 0.004177 0.343E-09 + 6 -229.2513464090 0.004177 0.117E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.875496 GB ] [ VIRT MEM : 15.515678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.239394 s ] [ CPU TIME: 9988.199236 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.738819 GB ] [ VIRT MEM : 15.300823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.253943 s ] [ CPU TIME: 9990.079480 s ] <<<<< .. + +* Energy of state 1 -229.2513464090435 +* S^2 of state 1 0.4176559545502841E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.724293 GB ] [ VIRT MEM : 15.293003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.533507 s ] [ CPU TIME: 10076.708541 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.732414 GB ] [ VIRT MEM : 15.293003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.590032 s ] [ CPU TIME: 10083.945876 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -229.2513464090435 + +.. >>>>> [ RES MEM : 3.742237 GB ] [ VIRT MEM : 15.303688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.644657 s ] [ CPU TIME: 10090.936723 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.742737 GB ] [ VIRT MEM : 15.303688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.647408 s ] [ CPU TIME: 10091.288460 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 255426 +* Number of fragmented tasks 24865 +* Number of threads for PT2 128 +* Memory (Gb) 3.151720161736011 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.379291 0.300E-02 0.748696 0.240E-01 0.024148 0.408E-03 12.8065 + 4 -229.377630 0.271E-02 0.736749 0.207E-01 0.023880 0.402E-03 16.5357 + 5 -229.377755 0.186E-02 0.736789 0.138E-01 0.023894 0.296E-03 20.2912 + 6 -229.378692 0.179E-02 0.742770 0.128E-01 0.024052 0.291E-03 24.3484 + 7 -229.377510 0.194E-02 0.735911 0.129E-01 0.023838 0.331E-03 27.7102 + 8 -229.377722 0.169E-02 0.740170 0.119E-01 0.023817 0.285E-03 31.8102 + 9 -229.377776 0.148E-02 0.741041 0.105E-01 0.023808 0.251E-03 35.3580 + 10 -229.377739 0.130E-02 0.740800 0.923E-02 0.023803 0.221E-03 37.0763 + 11 -229.377410 0.122E-02 0.737286 0.907E-02 0.023773 0.202E-03 39.0300 + 12 -229.377450 0.111E-02 0.737072 0.826E-02 0.023787 0.184E-03 42.5948 + 13 -229.377706 0.106E-02 0.737457 0.760E-02 0.023858 0.184E-03 45.4309 + 14 -229.377431 0.101E-02 0.736002 0.718E-02 0.023803 0.179E-03 49.6679 + 15 -229.377311 0.922E-03 0.734402 0.681E-02 0.023792 0.156E-03 52.0809 + 17 -229.377253 0.812E-03 0.734100 0.606E-02 0.023776 0.137E-03 54.4191 + 18 -229.377433 0.787E-03 0.736899 0.638E-02 0.023777 0.129E-03 58.6074 + 19 -229.377595 0.761E-03 0.738917 0.637E-02 0.023780 0.122E-03 61.7546 + 20 -229.377765 0.715E-03 0.739929 0.581E-02 0.023817 0.119E-03 65.4312 + 21 -229.377771 0.680E-03 0.740921 0.561E-02 0.023807 0.113E-03 67.4895 + 22 -229.377751 0.648E-03 0.739976 0.543E-02 0.023824 0.110E-03 69.2523 + 23 -229.377914 0.640E-03 0.740457 0.521E-02 0.023858 0.110E-03 71.1940 + 24 -229.377820 0.620E-03 0.740171 0.499E-02 0.023828 0.110E-03 74.1163 + 25 -229.377902 0.600E-03 0.741498 0.497E-02 0.023829 0.105E-03 76.2211 + 26 -229.377822 0.579E-03 0.741612 0.491E-02 0.023804 0.100E-03 77.6765 + 27 -229.377898 0.562E-03 0.743146 0.497E-02 0.023795 0.967E-04 81.0275 + 28 -229.377889 0.541E-03 0.742681 0.481E-02 0.023803 0.935E-04 84.6270 + 29 -229.377912 0.523E-03 0.742755 0.464E-02 0.023807 0.903E-04 87.6140 + 30 -229.377951 0.506E-03 0.743490 0.454E-02 0.023800 0.874E-04 91.1586 + 31 -229.377933 0.490E-03 0.743143 0.441E-02 0.023801 0.846E-04 93.0802 + 32 -229.377799 0.493E-03 0.742247 0.436E-02 0.023778 0.852E-04 96.1782 + 33 -229.377818 0.478E-03 0.742152 0.423E-02 0.023788 0.832E-04 98.2219 + 34 -229.377953 0.496E-03 0.743592 0.462E-02 0.023804 0.797E-04 101.7068 + 35 -229.377810 0.503E-03 0.742601 0.460E-02 0.023780 0.812E-04 103.9652 + 36 -229.377754 0.492E-03 0.741985 0.451E-02 0.023773 0.791E-04 106.3542 + 37 -229.377771 0.479E-03 0.741757 0.439E-02 0.023785 0.778E-04 107.9410 + 38 -229.377734 0.467E-03 0.741095 0.432E-02 0.023787 0.757E-04 109.3175 + 39 -229.377799 0.460E-03 0.741263 0.421E-02 0.023801 0.751E-04 111.4830 + 40 -229.377922 0.465E-03 0.743030 0.447E-02 0.023803 0.732E-04 113.2662 + 41 -229.377834 0.430E-03 0.742248 0.428E-02 0.023795 0.666E-04 116.2130 + 42 -229.377916 0.428E-03 0.742696 0.420E-02 0.023809 0.665E-04 119.4041 + 43 -229.377936 0.418E-03 0.743115 0.412E-02 0.023809 0.650E-04 122.6096 + 44 -229.378052 0.425E-03 0.743943 0.411E-02 0.023827 0.661E-04 123.6908 + 45 -229.378000 0.418E-03 0.743640 0.403E-02 0.023816 0.655E-04 125.7946 + 47 -229.377990 0.403E-03 0.743012 0.388E-02 0.023828 0.638E-04 130.0960 + 48 -229.378061 0.390E-03 0.743172 0.373E-02 0.023847 0.657E-04 131.8411 + 49 -229.378031 0.383E-03 0.742855 0.366E-02 0.023841 0.646E-04 133.9401 + 50 -229.378022 0.375E-03 0.742553 0.360E-02 0.023845 0.634E-04 136.9352 + 51 -229.377956 0.374E-03 0.741772 0.362E-02 0.023841 0.622E-04 138.6004 + 52 -229.377928 0.367E-03 0.741652 0.355E-02 0.023836 0.613E-04 140.5627 + 53 -229.377978 0.364E-03 0.742022 0.350E-02 0.023845 0.608E-04 141.6148 + 54 -229.378022 0.360E-03 0.741935 0.344E-02 0.023861 0.619E-04 144.1431 + 55 -229.378114 0.334E-03 0.743467 0.306E-02 0.023850 0.614E-04 145.8392 + 56 -229.378188 0.336E-03 0.743870 0.303E-02 0.023864 0.619E-04 146.9020 + 58 -229.378159 0.325E-03 0.743922 0.293E-02 0.023851 0.604E-04 149.3801 + 60 -229.378184 0.319E-03 0.743899 0.284E-02 0.023858 0.596E-04 151.3239 + 61 -229.378183 0.314E-03 0.743945 0.280E-02 0.023857 0.587E-04 152.9199 + 62 -229.378192 0.309E-03 0.743911 0.275E-02 0.023861 0.578E-04 154.6310 + 63 -229.378242 0.302E-03 0.744538 0.284E-02 0.023866 0.531E-04 157.0761 + 65 -229.378198 0.294E-03 0.744169 0.276E-02 0.023860 0.517E-04 158.6524 + 68 -229.378190 0.300E-03 0.744648 0.289E-02 0.023847 0.510E-04 161.1476 + 69 -229.378181 0.295E-03 0.744587 0.285E-02 0.023845 0.503E-04 163.1551 + 71 -229.378201 0.283E-03 0.744559 0.276E-02 0.023853 0.475E-04 166.7666 + 73 -229.378214 0.276E-03 0.744512 0.269E-02 0.023856 0.468E-04 168.2110 + 74 -229.378266 0.277E-03 0.745018 0.270E-02 0.023861 0.465E-04 170.7798 + 75 -229.378285 0.274E-03 0.744964 0.266E-02 0.023868 0.464E-04 171.7920 + 76 -229.378251 0.272E-03 0.744545 0.266E-02 0.023867 0.458E-04 173.1832 + 77 -229.378175 0.279E-03 0.744008 0.268E-02 0.023854 0.470E-04 176.0718 + 78 -229.378182 0.276E-03 0.743802 0.265E-02 0.023860 0.468E-04 177.5681 + 79 -229.378184 0.272E-03 0.743707 0.262E-02 0.023863 0.463E-04 178.6044 + 80 -229.378189 0.252E-03 0.743571 0.250E-02 0.023869 0.415E-04 180.8267 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.386917701268096E-002 + ------- + +.. >>>>> [ RES MEM : 3.879360 GB ] [ VIRT MEM : 15.446148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.571303 s ] [ CPU TIME: 33431.079891 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.879360 GB ] [ VIRT MEM : 15.446148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.592044 s ] [ CPU TIME: 33433.734599 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8307387052103782 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.25134641 +# PT2 -0.12684269 0.00025155 +# rPT2 -0.12388564 0.00024568 +# +# E+PT2 -229.37818909 0.00025155 +# E+rPT2 -229.37523205 0.00024568 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.176559545502841E-003 + E = -229.251346409043 + Variance = 0.743571460686631 +/- 2.500840078306883E-003 + PT norm = 0.154496527510106 +/- 1.342666217027817E-004 + PT2 = -0.126842685659299 +/- 2.515456072096620E-004 + rPT2 = -0.123885637449684 +/- 2.456813945152551E-004 + E+PT2 = -229.378189094703 +/- 2.515456072096620E-004 + E+rPT2 = -229.375232046493 +/- 2.456813945152551E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.935200515888 + Vee = 238.626115092808 + Vecp = 0.000000000000000E+000 + T = 228.949509250829 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1579 -229.39940155 + -0.2089 -229.40218847 + -0.2686 -229.40315063 + -0.3315 -229.40193094 + -0.3893 -229.40132338 + -0.4399 -229.40084955 + -0.4824 -229.40028868 + =========== =================== + +* Number of unique alpha determinants 44470 +* Number of unique beta determinants 44466 +* Saved determinants 327680 + +.. >>>>> [ RES MEM : 3.295837 GB ] [ VIRT MEM : 14.858223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 273.458935 s ] [ CPU TIME: 33864.814440 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6925480328500271 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2513464090 0.004177 0.379E-02 + 1 -229.2669531871 0.001554 0.177E-03 + 2 -229.2672360516 0.001602 0.131E-04 + 3 -229.2672699858 0.001712 0.141E-05 + 4 -229.2672732121 0.001749 0.132E-06 + 5 -229.2672734928 0.001758 0.813E-08 + 6 -229.2672735130 0.001761 0.591E-09 + 7 -229.2672735144 0.001761 0.371E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.580311 GB ] [ VIRT MEM : 15.273022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 291.174822 s ] [ CPU TIME: 36132.712477 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.292286 GB ] [ VIRT MEM : 14.843323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 291.206018 s ] [ CPU TIME: 36136.737170 s ] <<<<< .. + +* Energy of state 1 -229.2672735143641 +* S^2 of state 1 0.1761223822147094E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.276749 GB ] [ VIRT MEM : 14.831593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.568191 s ] [ CPU TIME: 36231.938016 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.257362 GB ] [ VIRT MEM : 14.805969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.690239 s ] [ CPU TIME: 36247.562119 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -229.2672735143641 + +.. >>>>> [ RES MEM : 3.306015 GB ] [ VIRT MEM : 14.853840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.824694 s ] [ CPU TIME: 36264.772240 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.307308 GB ] [ VIRT MEM : 14.853840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 293.829784 s ] [ CPU TIME: 36265.424923 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 +* Number of tasks 473510 +* Number of fragmented tasks 27337 +* Number of threads for PT2 128 +* Memory (Gb) 6.295646164789796 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.379101 0.260E-02 0.681593 0.230E-01 0.020081 0.368E-03 30.4648 + 4 -229.380110 0.199E-02 0.687000 0.158E-01 0.020237 0.294E-03 38.6830 + 5 -229.380526 0.157E-02 0.690973 0.127E-01 0.020282 0.228E-03 47.3307 + 6 -229.381030 0.137E-02 0.693674 0.106E-01 0.020387 0.214E-03 55.1292 + 7 -229.381318 0.119E-02 0.696001 0.922E-02 0.020411 0.181E-03 63.5918 + 8 -229.381178 0.101E-02 0.697021 0.783E-02 0.020350 0.172E-03 71.3207 + 9 -229.381342 0.904E-03 0.701348 0.820E-02 0.020299 0.160E-03 80.2065 + 10 -229.381349 0.806E-03 0.701914 0.733E-02 0.020269 0.146E-03 82.6615 + 11 -229.381109 0.768E-03 0.698872 0.731E-02 0.020266 0.131E-03 88.1268 + 12 -229.380823 0.784E-03 0.695017 0.782E-02 0.020280 0.126E-03 97.4096 + 13 -229.380746 0.724E-03 0.694255 0.722E-02 0.020272 0.116E-03 102.2267 + 14 -229.380796 0.671E-03 0.694753 0.669E-02 0.020264 0.107E-03 109.5996 + 15 -229.381141 0.716E-03 0.697207 0.671E-02 0.020320 0.115E-03 115.6372 + 17 -229.381478 0.675E-03 0.702443 0.673E-02 0.020307 0.102E-03 120.8577 + 18 -229.381510 0.637E-03 0.701276 0.645E-02 0.020339 0.101E-03 127.7486 + 19 -229.381250 0.657E-03 0.698871 0.657E-02 0.020321 0.972E-04 135.3302 + 20 -229.381123 0.636E-03 0.697232 0.644E-02 0.020316 0.923E-04 143.0739 + 21 -229.381173 0.607E-03 0.696613 0.616E-02 0.020343 0.918E-04 145.9147 + 22 -229.381168 0.578E-03 0.697028 0.588E-02 0.020334 0.879E-04 150.2412 + 23 -229.381098 0.557E-03 0.696670 0.563E-02 0.020317 0.808E-04 154.0039 + 24 -229.381180 0.540E-03 0.696641 0.539E-02 0.020345 0.825E-04 159.1032 + 25 -229.381174 0.517E-03 0.696758 0.517E-02 0.020337 0.794E-04 162.6919 + 26 -229.380831 0.606E-03 0.693662 0.587E-02 0.020302 0.842E-04 164.8757 + 27 -229.380822 0.583E-03 0.693320 0.565E-02 0.020310 0.814E-04 171.9235 + 28 -229.380892 0.566E-03 0.693410 0.545E-02 0.020330 0.809E-04 179.3285 + 29 -229.380877 0.546E-03 0.693622 0.526E-02 0.020317 0.790E-04 186.9309 + 30 -229.380830 0.529E-03 0.692680 0.516E-02 0.020326 0.768E-04 193.4650 + 31 -229.380708 0.527E-03 0.691807 0.507E-02 0.020308 0.765E-04 198.1737 + 32 -229.380782 0.515E-03 0.692739 0.500E-02 0.020312 0.741E-04 204.9227 + 33 -229.380833 0.495E-03 0.693304 0.477E-02 0.020314 0.744E-04 208.6051 + 34 -229.380785 0.482E-03 0.693254 0.462E-02 0.020298 0.740E-04 215.7910 + 35 -229.380794 0.468E-03 0.693176 0.449E-02 0.020301 0.719E-04 218.9718 + 36 -229.380740 0.458E-03 0.692277 0.446E-02 0.020303 0.699E-04 223.6503 + 37 -229.380742 0.445E-03 0.692061 0.434E-02 0.020309 0.683E-04 226.7530 + 38 -229.380746 0.433E-03 0.691962 0.422E-02 0.020310 0.665E-04 229.7606 + 39 -229.380847 0.418E-03 0.692369 0.406E-02 0.020335 0.638E-04 233.1371 + 40 -229.380836 0.407E-03 0.692165 0.397E-02 0.020336 0.622E-04 236.9537 + 41 -229.380775 0.402E-03 0.691619 0.391E-02 0.020328 0.612E-04 243.6045 + 42 -229.380832 0.396E-03 0.691673 0.381E-02 0.020343 0.617E-04 250.4348 + 43 -229.380786 0.390E-03 0.691165 0.376E-02 0.020338 0.604E-04 256.7783 + 44 -229.380735 0.384E-03 0.690258 0.378E-02 0.020344 0.593E-04 259.2363 + 45 -229.380731 0.376E-03 0.689951 0.371E-02 0.020349 0.581E-04 262.6407 + 46 -229.380699 0.375E-03 0.689784 0.362E-02 0.020344 0.583E-04 264.1171 + 47 -229.380644 0.371E-03 0.689598 0.354E-02 0.020330 0.588E-04 270.7792 + 48 -229.380579 0.369E-03 0.689057 0.351E-02 0.020323 0.579E-04 273.8399 + 49 -229.380498 0.371E-03 0.688362 0.351E-02 0.020312 0.578E-04 277.1251 + 50 -229.380529 0.365E-03 0.688635 0.345E-02 0.020319 0.570E-04 282.8555 + 51 -229.380557 0.358E-03 0.689096 0.341E-02 0.020320 0.558E-04 286.0781 + 52 -229.380476 0.361E-03 0.688440 0.341E-02 0.020308 0.559E-04 288.7669 + 53 -229.380407 0.361E-03 0.688065 0.336E-02 0.020296 0.562E-04 290.6607 + 54 -229.380529 0.372E-03 0.689708 0.336E-02 0.020305 0.577E-04 295.0908 + 55 -229.380561 0.367E-03 0.690102 0.332E-02 0.020307 0.567E-04 298.3141 + 56 -229.380524 0.362E-03 0.689843 0.327E-02 0.020301 0.560E-04 301.1902 + 58 -229.380523 0.350E-03 0.689461 0.317E-02 0.020309 0.546E-04 305.9501 + 60 -229.380550 0.340E-03 0.689383 0.307E-02 0.020318 0.540E-04 308.9895 + 61 -229.380485 0.330E-03 0.688585 0.301E-02 0.020319 0.525E-04 311.6569 + 62 -229.380584 0.340E-03 0.689644 0.314E-02 0.020328 0.523E-04 314.5636 + 63 -229.380579 0.334E-03 0.689812 0.310E-02 0.020324 0.516E-04 319.2126 + 64 -229.380556 0.330E-03 0.689516 0.306E-02 0.020323 0.508E-04 320.6437 + 65 -229.380514 0.327E-03 0.689127 0.304E-02 0.020319 0.502E-04 322.1197 + 67 -229.380544 0.320E-03 0.689620 0.301E-02 0.020318 0.487E-04 324.6907 + 68 -229.380504 0.318E-03 0.689380 0.297E-02 0.020311 0.484E-04 327.5587 + 69 -229.380576 0.321E-03 0.690104 0.302E-02 0.020318 0.481E-04 331.4711 + 71 -229.380548 0.317E-03 0.689672 0.296E-02 0.020319 0.478E-04 337.0891 + 72 -229.380625 0.305E-03 0.689696 0.286E-02 0.020345 0.465E-04 338.1798 + 73 -229.380659 0.302E-03 0.689839 0.282E-02 0.020352 0.464E-04 340.3691 + 74 -229.380753 0.313E-03 0.690711 0.292E-02 0.020363 0.470E-04 346.3226 + 75 -229.380762 0.309E-03 0.690673 0.288E-02 0.020367 0.466E-04 348.1711 + 76 -229.380742 0.305E-03 0.690522 0.284E-02 0.020365 0.460E-04 350.9493 + 77 -229.380755 0.302E-03 0.690788 0.282E-02 0.020366 0.455E-04 355.3965 + 78 -229.380767 0.298E-03 0.691158 0.281E-02 0.020362 0.451E-04 359.1027 + 79 -229.380777 0.294E-03 0.691373 0.278E-02 0.020361 0.445E-04 360.4392 + 80 -229.380731 0.294E-03 0.691028 0.277E-02 0.020357 0.442E-04 365.1953 + 81 -229.380696 0.293E-03 0.690777 0.274E-02 0.020351 0.441E-04 367.0900 + 82 -229.380762 0.287E-03 0.691660 0.270E-02 0.020350 0.443E-04 370.8216 + 83 -229.380773 0.284E-03 0.691651 0.267E-02 0.020353 0.439E-04 372.0557 + 84 -229.380816 0.284E-03 0.692010 0.266E-02 0.020359 0.437E-04 375.7516 + 85 -229.380833 0.281E-03 0.691954 0.263E-02 0.020367 0.438E-04 377.7013 + 86 -229.380846 0.278E-03 0.691972 0.260E-02 0.020369 0.434E-04 381.5822 + 87 -229.380858 0.275E-03 0.692180 0.258E-02 0.020369 0.429E-04 384.8355 + 89 -229.380855 0.275E-03 0.692040 0.255E-02 0.020368 0.427E-04 387.8169 + 90 -229.380814 0.275E-03 0.691676 0.255E-02 0.020363 0.425E-04 389.1620 + 91 -229.380828 0.272E-03 0.691827 0.253E-02 0.020363 0.420E-04 395.0684 + 92 -229.380852 0.270E-03 0.692148 0.251E-02 0.020364 0.410E-04 397.4975 + 93 -229.380867 0.268E-03 0.692127 0.248E-02 0.020370 0.409E-04 400.0962 + 95 -229.380885 0.263E-03 0.692305 0.243E-02 0.020372 0.404E-04 402.3113 + 96 -229.380914 0.262E-03 0.692603 0.243E-02 0.020374 0.401E-04 405.5819 + 97 -229.380887 0.261E-03 0.692252 0.243E-02 0.020373 0.396E-04 409.9055 + 98 -229.380917 0.259E-03 0.692401 0.241E-02 0.020380 0.396E-04 411.4341 + 100 -229.380937 0.254E-03 0.692446 0.236E-02 0.020385 0.390E-04 413.6657 + 101 -229.380911 0.253E-03 0.692181 0.235E-02 0.020382 0.387E-04 415.4597 + 103 -229.380891 0.249E-03 0.691961 0.231E-02 0.020379 0.380E-04 421.0113 + 104 -229.380941 0.251E-03 0.692467 0.234E-02 0.020384 0.379E-04 425.9976 + 105 -229.380941 0.249E-03 0.692441 0.232E-02 0.020384 0.376E-04 429.3792 + 107 -229.380945 0.246E-03 0.692614 0.231E-02 0.020381 0.369E-04 431.2337 + 109 -229.380977 0.242E-03 0.692824 0.227E-02 0.020386 0.364E-04 433.5478 + 110 -229.380989 0.240E-03 0.692972 0.222E-02 0.020386 0.368E-04 435.9916 + 111 -229.380956 0.240E-03 0.692645 0.222E-02 0.020382 0.366E-04 439.2730 + 112 -229.380979 0.239E-03 0.692944 0.222E-02 0.020383 0.363E-04 440.8876 + 113 -229.380956 0.238E-03 0.692726 0.222E-02 0.020382 0.360E-04 444.5535 + 114 -229.380970 0.236E-03 0.692702 0.220E-02 0.020387 0.360E-04 448.6379 + 115 -229.381016 0.238E-03 0.692941 0.219E-02 0.020396 0.368E-04 450.7013 + 117 -229.381054 0.238E-03 0.693321 0.219E-02 0.020400 0.364E-04 452.1265 + 118 -229.381056 0.236E-03 0.693279 0.217E-02 0.020402 0.362E-04 456.5798 + 120 -229.381061 0.234E-03 0.693351 0.216E-02 0.020402 0.359E-04 459.8378 + 121 -229.381063 0.232E-03 0.693352 0.214E-02 0.020402 0.356E-04 461.0657 + 122 -229.381148 0.238E-03 0.694230 0.219E-02 0.020407 0.358E-04 463.3947 + 123 -229.381158 0.236E-03 0.694261 0.217E-02 0.020410 0.356E-04 467.9504 + 124 -229.381132 0.236E-03 0.694026 0.216E-02 0.020407 0.355E-04 472.4925 + 125 -229.381157 0.235E-03 0.694439 0.219E-02 0.020408 0.352E-04 476.3951 + 126 -229.381158 0.233E-03 0.694475 0.217E-02 0.020407 0.349E-04 480.6676 + 127 -229.381152 0.232E-03 0.694555 0.215E-02 0.020406 0.347E-04 482.4238 + 128 -229.381173 0.231E-03 0.694617 0.214E-02 0.020411 0.348E-04 485.1834 + 129 -229.381173 0.229E-03 0.694613 0.212E-02 0.020411 0.345E-04 487.9259 + 131 -229.381179 0.227E-03 0.694897 0.211E-02 0.020408 0.341E-04 489.6825 + 132 -229.381325 0.225E-03 0.696329 0.214E-02 0.020422 0.330E-04 490.8342 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.042088921096840E-002 + ------- + +.. >>>>> [ RES MEM : 5.441971 GB ] [ VIRT MEM : 17.304749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 786.775646 s ] [ CPU TIME: 99145.470769 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.441971 GB ] [ VIRT MEM : 17.304749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 786.782626 s ] [ CPU TIME: 99146.363733 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8480917076732419 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.26727351 +# PT2 -0.11404478 0.00022343 +# rPT2 -0.11176249 0.00021895 +# +# E+PT2 -229.38131829 0.00022343 +# E+rPT2 -229.37903600 0.00021895 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 1.761223822147094E-003 + E = -229.267273514364 + Variance = 0.696244111467262 +/- 2.120944569773439E-003 + PT norm = 0.142901676725532 +/- 1.146911129549356E-004 + PT2 = -0.114044779185775 +/- 2.234254710408502E-004 + rPT2 = -0.111762489764355 +/- 2.189542309483805E-004 + E+PT2 = -229.381318293550 +/- 2.234254710408502E-004 + E+rPT2 = -229.379036004128 +/- 2.189542309483805E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.948404168651 + Vee = 238.605946463359 + Vecp = 0.000000000000000E+000 + T = 228.966954427721 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1239 -229.41410444 + -0.1579 -229.40308631 + -0.2089 -229.40338191 + -0.2686 -229.40372410 + -0.3315 -229.40262934 + -0.3893 -229.40202784 + -0.4399 -229.40155997 + =========== =================== + +* Number of unique alpha determinants 71319 +* Number of unique beta determinants 71319 +* Saved determinants 655360 + +.. >>>>> [ RES MEM : 2.767353 GB ] [ VIRT MEM : 14.254658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 796.187544 s ] [ CPU TIME: 99959.762519 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.292461037635803 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2672735144 0.001761 0.180E-02 + 1 -229.2747524134 0.002164 0.206E-03 + 2 -229.2750473346 0.002353 0.181E-04 + 3 -229.2751026488 0.002536 0.341E-05 + 4 -229.2751102955 0.002625 0.373E-06 + 5 -229.2751112294 0.002659 0.437E-07 + 6 -229.2751113375 0.002673 0.481E-08 + 7 -229.2751113488 0.002678 0.311E-09 + 8 -229.2751113496 0.002678 0.217E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.468689 GB ] [ VIRT MEM : 15.201920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 836.674669 s ] [ CPU TIME: 105143.091171 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.863186 GB ] [ VIRT MEM : 14.342533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 836.747873 s ] [ CPU TIME: 105152.433227 s ] <<<<< .. + +* Energy of state 1 -229.2751113495708 +* S^2 of state 1 0.2678061926787391E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.841991 GB ] [ VIRT MEM : 14.335110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 841.505426 s ] [ CPU TIME: 105280.565479 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.706497 GB ] [ VIRT MEM : 14.176758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 841.801303 s ] [ CPU TIME: 105318.442358 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -229.2751113495708 + +.. >>>>> [ RES MEM : 2.785397 GB ] [ VIRT MEM : 14.264107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 841.961249 s ] [ CPU TIME: 105338.916106 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.785397 GB ] [ VIRT MEM : 14.264107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 841.970283 s ] [ CPU TIME: 105340.072184 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 929631 +* Number of fragmented tasks 28601 +* Number of threads for PT2 128 +* Memory (Gb) 12.58356462664902 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.382642 0.891E-03 0.674982 0.174E-01 0.018658 0.144E-03 78.8429 + 4 -229.385362 0.304E-02 0.690593 0.207E-01 0.019192 0.592E-03 100.0479 + 5 -229.383774 0.272E-02 0.677510 0.197E-01 0.018996 0.494E-03 121.0498 + 6 -229.383585 0.220E-02 0.674186 0.162E-01 0.019000 0.398E-03 143.4724 + 7 -229.383594 0.184E-02 0.675412 0.137E-01 0.018978 0.334E-03 162.1467 + 8 -229.383108 0.169E-02 0.672044 0.123E-01 0.018875 0.319E-03 182.6239 + 9 -229.382928 0.150E-02 0.670656 0.109E-01 0.018845 0.282E-03 203.4521 + 10 -229.383329 0.140E-02 0.673631 0.102E-01 0.018910 0.260E-03 210.8816 + 11 -229.383466 0.124E-02 0.672507 0.929E-02 0.018974 0.233E-03 221.2941 + 12 -229.383380 0.113E-02 0.672001 0.848E-02 0.018948 0.214E-03 239.4201 + 13 -229.383488 0.105E-02 0.673112 0.787E-02 0.018969 0.197E-03 253.1116 + 14 -229.383470 0.967E-03 0.674469 0.740E-02 0.018937 0.185E-03 270.6673 + 15 -229.383441 0.899E-03 0.674789 0.689E-02 0.018911 0.174E-03 286.5176 + 16 -229.383350 0.845E-03 0.674026 0.648E-02 0.018898 0.163E-03 288.0512 + 17 -229.383266 0.822E-03 0.673403 0.619E-02 0.018890 0.156E-03 295.8566 + 18 -229.383068 0.800E-03 0.671940 0.602E-02 0.018859 0.150E-03 311.9050 + 19 -229.382840 0.790E-03 0.668712 0.656E-02 0.018864 0.142E-03 329.6720 + 20 -229.382635 0.777E-03 0.667195 0.641E-02 0.018832 0.139E-03 347.3718 + 21 -229.382541 0.745E-03 0.666252 0.617E-02 0.018821 0.132E-03 351.5318 + 22 -229.382558 0.710E-03 0.666442 0.588E-02 0.018824 0.126E-03 364.3803 + 23 -229.382617 0.681E-03 0.667237 0.567E-02 0.018831 0.121E-03 371.8680 + 24 -229.382735 0.662E-03 0.668671 0.562E-02 0.018838 0.116E-03 386.6813 + 25 -229.382702 0.622E-03 0.668085 0.536E-02 0.018838 0.107E-03 396.2497 + 26 -229.382670 0.598E-03 0.667412 0.519E-02 0.018841 0.103E-03 402.9351 + 27 -229.382755 0.582E-03 0.667715 0.500E-02 0.018859 0.101E-03 417.9979 + 28 -229.382609 0.580E-03 0.666495 0.497E-02 0.018837 0.996E-04 435.2003 + 29 -229.382621 0.559E-03 0.666800 0.481E-02 0.018831 0.963E-04 452.2762 + 30 -229.382620 0.540E-03 0.666262 0.467E-02 0.018843 0.939E-04 468.8472 + 31 -229.382596 0.523E-03 0.666056 0.452E-02 0.018839 0.909E-04 477.3199 + 32 -229.382613 0.496E-03 0.666512 0.430E-02 0.018832 0.870E-04 494.3697 + 33 -229.382613 0.480E-03 0.666787 0.418E-02 0.018824 0.847E-04 502.5227 + 34 -229.382581 0.467E-03 0.666434 0.407E-02 0.018823 0.822E-04 520.0203 + 35 -229.382545 0.455E-03 0.666543 0.395E-02 0.018810 0.808E-04 528.5294 + 36 -229.382505 0.444E-03 0.665922 0.389E-02 0.018811 0.786E-04 538.5867 + 37 -229.382532 0.432E-03 0.665732 0.379E-02 0.018821 0.770E-04 545.6679 + 38 -229.382620 0.430E-03 0.666064 0.370E-02 0.018842 0.780E-04 550.4468 + 39 -229.382605 0.410E-03 0.666136 0.357E-02 0.018830 0.730E-04 558.2706 + 40 -229.382585 0.400E-03 0.666131 0.348E-02 0.018822 0.717E-04 567.0417 + 41 -229.382541 0.393E-03 0.665990 0.340E-02 0.018813 0.705E-04 584.5129 + 42 -229.382475 0.389E-03 0.665447 0.336E-02 0.018805 0.692E-04 598.9147 + 43 -229.382434 0.382E-03 0.665383 0.328E-02 0.018792 0.688E-04 614.4119 + 44 -229.382450 0.373E-03 0.665464 0.321E-02 0.018791 0.672E-04 618.2559 + 45 -229.382507 0.368E-03 0.666220 0.324E-02 0.018795 0.632E-04 626.4442 + 46 -229.382511 0.360E-03 0.666466 0.317E-02 0.018791 0.619E-04 629.8857 + 47 -229.382482 0.353E-03 0.665901 0.316E-02 0.018795 0.607E-04 645.5155 + 48 -229.382660 0.390E-03 0.666689 0.319E-02 0.018834 0.711E-04 653.0789 + 49 -229.382558 0.395E-03 0.666070 0.318E-02 0.018816 0.719E-04 659.5116 + 50 -229.382524 0.388E-03 0.666038 0.312E-02 0.018805 0.713E-04 671.9962 + 51 -229.382574 0.384E-03 0.666647 0.312E-02 0.018808 0.699E-04 679.9669 + 52 -229.382575 0.378E-03 0.666634 0.307E-02 0.018806 0.679E-04 687.1071 + 53 -229.382553 0.371E-03 0.666479 0.302E-02 0.018802 0.668E-04 692.1186 + 54 -229.382481 0.371E-03 0.665642 0.308E-02 0.018799 0.656E-04 700.8034 + 55 -229.382578 0.377E-03 0.666459 0.313E-02 0.018810 0.653E-04 707.9548 + 56 -229.382574 0.370E-03 0.666864 0.310E-02 0.018801 0.648E-04 712.8030 + 58 -229.382630 0.360E-03 0.667799 0.307E-02 0.018801 0.626E-04 725.7742 + 59 -229.382701 0.349E-03 0.668669 0.292E-02 0.018803 0.608E-04 727.5997 + 60 -229.382642 0.348E-03 0.668167 0.292E-02 0.018796 0.603E-04 732.1120 + 61 -229.382659 0.343E-03 0.668726 0.292E-02 0.018792 0.593E-04 738.6451 + 62 -229.382671 0.337E-03 0.668761 0.287E-02 0.018793 0.584E-04 744.4889 + 63 -229.382682 0.332E-03 0.668564 0.283E-02 0.018801 0.579E-04 755.9945 + 64 -229.382650 0.328E-03 0.668330 0.280E-02 0.018796 0.572E-04 757.6749 + 65 -229.382610 0.326E-03 0.668091 0.277E-02 0.018789 0.567E-04 761.7143 + 67 -229.382664 0.321E-03 0.668645 0.274E-02 0.018793 0.553E-04 768.2376 + 68 -229.382641 0.317E-03 0.668615 0.270E-02 0.018785 0.550E-04 775.2975 + 69 -229.382729 0.324E-03 0.669381 0.276E-02 0.018793 0.548E-04 785.5420 + 70 -229.382718 0.323E-03 0.669568 0.275E-02 0.018786 0.552E-04 787.6485 + 71 -229.382705 0.319E-03 0.669344 0.272E-02 0.018787 0.544E-04 801.5631 + 73 -229.382713 0.315E-03 0.669693 0.267E-02 0.018783 0.539E-04 804.0778 + 74 -229.382735 0.311E-03 0.669850 0.264E-02 0.018786 0.533E-04 817.6256 + 75 -229.382738 0.307E-03 0.670107 0.261E-02 0.018782 0.527E-04 820.6201 + 76 -229.382679 0.307E-03 0.669453 0.258E-02 0.018782 0.523E-04 825.8426 + 77 -229.382702 0.304E-03 0.669589 0.255E-02 0.018786 0.519E-04 836.5199 + 78 -229.382721 0.301E-03 0.669779 0.252E-02 0.018787 0.512E-04 848.6717 + 80 -229.382724 0.293E-03 0.670036 0.247E-02 0.018783 0.500E-04 860.6980 + 81 -229.382676 0.293E-03 0.669686 0.246E-02 0.018776 0.499E-04 863.9993 + 82 -229.382633 0.293E-03 0.669271 0.247E-02 0.018771 0.495E-04 870.4748 + 83 -229.382644 0.290E-03 0.669381 0.244E-02 0.018773 0.490E-04 872.7883 + 84 -229.382661 0.287E-03 0.669337 0.241E-02 0.018778 0.487E-04 881.2837 + 85 -229.382619 0.286E-03 0.669145 0.239E-02 0.018770 0.489E-04 885.7270 + 86 -229.382700 0.288E-03 0.669455 0.236E-02 0.018789 0.497E-04 894.2055 + 87 -229.382808 0.304E-03 0.670249 0.246E-02 0.018804 0.513E-04 902.2685 + 88 -229.382779 0.302E-03 0.670035 0.244E-02 0.018799 0.510E-04 903.5275 + 89 -229.382827 0.303E-03 0.670278 0.243E-02 0.018808 0.512E-04 910.7667 + 90 -229.382792 0.301E-03 0.670121 0.241E-02 0.018800 0.513E-04 912.3664 + 91 -229.382715 0.308E-03 0.669434 0.248E-02 0.018791 0.514E-04 924.5306 + 92 -229.382700 0.305E-03 0.669402 0.245E-02 0.018788 0.510E-04 929.2625 + 93 -229.382718 0.302E-03 0.669602 0.243E-02 0.018789 0.504E-04 934.9902 + 94 -229.382699 0.295E-03 0.669615 0.239E-02 0.018781 0.492E-04 937.5565 + 95 -229.382777 0.302E-03 0.670317 0.247E-02 0.018791 0.496E-04 940.6052 + 96 -229.382755 0.300E-03 0.670195 0.245E-02 0.018788 0.492E-04 947.8535 + 97 -229.382712 0.300E-03 0.669895 0.244E-02 0.018780 0.492E-04 956.9411 + 98 -229.382727 0.297E-03 0.670050 0.242E-02 0.018783 0.488E-04 959.6264 + 100 -229.382761 0.292E-03 0.670561 0.240E-02 0.018783 0.478E-04 964.3224 + 101 -229.382787 0.291E-03 0.670867 0.240E-02 0.018785 0.474E-04 967.6998 + 103 -229.382790 0.286E-03 0.670920 0.235E-02 0.018786 0.464E-04 979.2377 + 104 -229.382795 0.283E-03 0.670953 0.233E-02 0.018787 0.460E-04 989.5880 + 105 -229.382807 0.281E-03 0.671097 0.231E-02 0.018789 0.456E-04 998.2137 + 107 -229.382872 0.279E-03 0.671487 0.229E-02 0.018801 0.459E-04 1003.5848 + 109 -229.382898 0.276E-03 0.671761 0.227E-02 0.018804 0.453E-04 1008.0010 + 110 -229.382857 0.277E-03 0.671335 0.229E-02 0.018801 0.450E-04 1012.2497 + 111 -229.382897 0.277E-03 0.671636 0.229E-02 0.018805 0.448E-04 1019.6432 + 112 -229.382923 0.276E-03 0.671918 0.229E-02 0.018808 0.445E-04 1021.6245 + 113 -229.382912 0.274E-03 0.671765 0.227E-02 0.018807 0.441E-04 1028.8181 + 114 -229.382873 0.268E-03 0.671330 0.221E-02 0.018805 0.437E-04 1035.1597 + 115 -229.382898 0.267E-03 0.671517 0.220E-02 0.018810 0.436E-04 1040.4265 + 117 -229.382915 0.263E-03 0.671657 0.216E-02 0.018811 0.429E-04 1043.6567 + 118 -229.382909 0.260E-03 0.671636 0.214E-02 0.018810 0.426E-04 1048.3505 + 119 -229.382922 0.259E-03 0.671812 0.213E-02 0.018810 0.422E-04 1051.0226 + 120 -229.382896 0.258E-03 0.671941 0.212E-02 0.018801 0.428E-04 1060.9468 + 121 -229.382883 0.256E-03 0.671930 0.210E-02 0.018798 0.425E-04 1062.8540 + 122 -229.382874 0.254E-03 0.671977 0.209E-02 0.018794 0.424E-04 1068.4300 + 123 -229.382879 0.252E-03 0.671938 0.207E-02 0.018797 0.421E-04 1077.3027 + 124 -229.382857 0.251E-03 0.671844 0.205E-02 0.018792 0.420E-04 1086.6524 + 125 -229.382897 0.252E-03 0.672078 0.205E-02 0.018799 0.423E-04 1094.9499 + 126 -229.382923 0.252E-03 0.672366 0.206E-02 0.018802 0.420E-04 1103.6414 + 127 -229.382891 0.252E-03 0.672125 0.205E-02 0.018797 0.420E-04 1106.2738 + 128 -229.382858 0.237E-03 0.672058 0.194E-02 0.018792 0.406E-04 1113.2765 + 129 -229.382879 0.236E-03 0.672294 0.194E-02 0.018794 0.404E-04 1116.0937 + 131 -229.382880 0.234E-03 0.672333 0.193E-02 0.018793 0.398E-04 1124.4105 + 132 -229.382878 0.233E-03 0.672282 0.192E-02 0.018793 0.395E-04 1126.5037 + 133 -229.382900 0.232E-03 0.672372 0.191E-02 0.018798 0.396E-04 1128.2073 + 134 -229.382908 0.230E-03 0.672418 0.189E-02 0.018799 0.393E-04 1134.2220 + 135 -229.382891 0.229E-03 0.672206 0.189E-02 0.018798 0.390E-04 1137.6351 + 136 -229.382894 0.227E-03 0.672234 0.188E-02 0.018798 0.387E-04 1142.2804 + 137 -229.382905 0.226E-03 0.672349 0.187E-02 0.018800 0.385E-04 1151.5091 + 138 -229.382890 0.225E-03 0.672240 0.186E-02 0.018798 0.382E-04 1157.8441 + 139 -229.382894 0.223E-03 0.672178 0.184E-02 0.018800 0.380E-04 1160.3527 + 140 -229.382887 0.222E-03 0.672123 0.183E-02 0.018799 0.378E-04 1162.2692 + 141 -229.382876 0.221E-03 0.672085 0.182E-02 0.018797 0.376E-04 1166.8586 + 142 -229.382914 0.218E-03 0.672454 0.180E-02 0.018801 0.367E-04 1172.0504 + 143 -229.382898 0.217E-03 0.672409 0.179E-02 0.018797 0.367E-04 1179.8106 + 144 -229.382887 0.216E-03 0.672337 0.178E-02 0.018795 0.365E-04 1184.1341 + 145 -229.382908 0.215E-03 0.672601 0.178E-02 0.018796 0.362E-04 1185.6101 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.879598936826762E-002 + ------- + +.. >>>>> [ RES MEM : 2.962662 GB ] [ VIRT MEM : 14.517193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2033.450161 s ] [ CPU TIME: 256728.036088 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.962883 GB ] [ VIRT MEM : 14.517422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2033.471021 s ] [ CPU TIME: 256730.707214 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8565521719205055 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.27511135 +# PT2 -0.10779687 0.00021529 +# rPT2 -0.10580810 0.00021131 +# +# E+PT2 -229.38290822 0.00021529 +# E+rPT2 -229.38091945 0.00021131 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.678061926787391E-003 + E = -229.275111349571 + Variance = 0.672600740435614 +/- 1.784904251971342E-003 + PT norm = 0.137098465958842 +/- 1.321672154347528E-004 + PT2 = -0.107796872862550 +/- 2.152853304599770E-004 + rPT2 = -0.105808104848737 +/- 2.113134844528300E-004 + E+PT2 = -229.382908222433 +/- 2.152853304599770E-004 + E+rPT2 = -229.380919454420 +/- 2.113134844528300E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.960586801479 + Vee = 238.592926257232 + Vecp = 0.000000000000000E+000 + T = 228.984319431469 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1118 -229.41438795 + -0.1239 -229.41419061 + -0.1579 -229.40490174 + -0.2089 -229.40429125 + -0.2686 -229.40429717 + -0.3315 -229.40323711 + -0.3893 -229.40262984 + =========== =================== + +* Number of unique alpha determinants 110976 +* Number of unique beta determinants 110991 +* Saved determinants 1310720 + +.. >>>>> [ RES MEM : 3.258026 GB ] [ VIRT MEM : 15.036705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2053.185451 s ] [ CPU TIME: 258324.146497 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.418665498495102 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2751113496 0.002678 0.148E-02 + 1 -229.2816271737 0.003179 0.153E-03 + 2 -229.2818036739 0.003435 0.112E-04 + 3 -229.2818399782 0.003584 0.237E-05 + 4 -229.2818451583 0.003658 0.230E-06 + 5 -229.2818458578 0.003675 0.313E-07 + 6 -229.2818459351 0.003684 0.371E-08 + 7 -229.2818459443 0.003687 0.402E-09 + 8 -229.2818459454 0.003688 0.422E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.799305 GB ] [ VIRT MEM : 17.092598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2140.912806 s ] [ CPU TIME: 269441.360480 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.588333 GB ] [ VIRT MEM : 15.373837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2141.041716 s ] [ CPU TIME: 269457.860680 s ] <<<<< .. + +* Energy of state 1 -229.2818459453862 +* S^2 of state 1 0.3688222141256523E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.572525 GB ] [ VIRT MEM : 15.373837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2149.453463 s ] [ CPU TIME: 269603.063965 s ] <<<<< .. + +* Number of generators 1310715 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.253731 GB ] [ VIRT MEM : 15.014511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2149.947438 s ] [ CPU TIME: 269658.771369 s ] <<<<< .. + +* Number of selectors 1310715 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -229.2818459453862 + +.. >>>>> [ RES MEM : 3.451210 GB ] [ VIRT MEM : 15.229050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2150.405603 s ] [ CPU TIME: 269717.421038 s ] <<<<< .. + +* Number of generators 1310715 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.460781 GB ] [ VIRT MEM : 15.239796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2150.426364 s ] [ CPU TIME: 269720.078401 s ] <<<<< .. + +* Number of selectors 1310715 +* pt2_n_tasks_max 132 +* Number of tasks 1753686 +* Number of fragmented tasks 29523 +* Number of threads for PT2 128 +* Memory (Gb) 25.15940144676715 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.385046 0.286E-02 0.657708 0.260E-01 0.017540 0.354E-03 367.5320 + 4 -229.384605 0.198E-02 0.654013 0.179E-01 0.017492 0.243E-03 472.5803 + 5 -229.384959 0.154E-02 0.655718 0.136E-01 0.017549 0.195E-03 577.4161 + 6 -229.384781 0.125E-02 0.656416 0.110E-01 0.017488 0.169E-03 683.4156 + 7 -229.384436 0.111E-02 0.653679 0.963E-02 0.017426 0.156E-03 780.6546 + 8 -229.384122 0.105E-02 0.650832 0.889E-02 0.017384 0.153E-03 884.2159 + 9 -229.384390 0.974E-03 0.652806 0.827E-02 0.017426 0.141E-03 973.6830 + 10 -229.384267 0.877E-03 0.652290 0.739E-02 0.017413 0.127E-03 1015.1819 + 11 -229.383805 0.922E-03 0.648410 0.776E-02 0.017355 0.129E-03 1077.6113 + 12 -229.383919 0.848E-03 0.649397 0.714E-02 0.017361 0.117E-03 1169.4275 + 13 -229.383753 0.788E-03 0.646942 0.687E-02 0.017363 0.108E-03 1238.9332 + 14 -229.383755 0.728E-03 0.646611 0.636E-02 0.017366 0.998E-04 1321.3649 + 15 -229.383895 0.691E-03 0.646202 0.593E-02 0.017419 0.108E-03 1396.8109 + 16 -229.383949 0.648E-03 0.646650 0.556E-02 0.017428 0.101E-03 1403.8250 + 17 -229.383610 0.699E-03 0.644635 0.560E-02 0.017368 0.113E-03 1446.5274 + 18 -229.383721 0.668E-03 0.645156 0.530E-02 0.017390 0.109E-03 1532.1409 + 19 -229.383538 0.632E-03 0.644416 0.489E-02 0.017356 0.105E-03 1621.1297 + 20 -229.383648 0.609E-03 0.644748 0.464E-02 0.017378 0.102E-03 1706.6592 + 21 -229.383592 0.582E-03 0.644014 0.448E-02 0.017380 0.969E-04 1727.9466 + 22 -229.383791 0.590E-03 0.645945 0.469E-02 0.017399 0.944E-04 1794.0694 + 23 -229.383738 0.566E-03 0.646034 0.448E-02 0.017382 0.916E-04 1841.4293 + 24 -229.383751 0.541E-03 0.645789 0.430E-02 0.017394 0.884E-04 1897.2134 + 25 -229.383988 0.567E-03 0.647823 0.455E-02 0.017420 0.901E-04 1949.7171 + 26 -229.383759 0.592E-03 0.645810 0.482E-02 0.017393 0.907E-04 1967.0370 + 27 -229.384040 0.636E-03 0.647337 0.489E-02 0.017444 0.102E-03 2053.0289 + 28 -229.384075 0.614E-03 0.646865 0.473E-02 0.017468 0.101E-03 2131.7730 + 29 -229.384054 0.592E-03 0.646819 0.457E-02 0.017465 0.972E-04 2215.9670 + 30 -229.384158 0.582E-03 0.647624 0.448E-02 0.017481 0.952E-04 2294.5689 + 31 -229.384041 0.575E-03 0.646817 0.441E-02 0.017464 0.936E-04 2334.8771 + 32 -229.384064 0.557E-03 0.647029 0.427E-02 0.017469 0.907E-04 2416.4885 + 33 -229.384075 0.539E-03 0.646711 0.415E-02 0.017480 0.887E-04 2454.5365 + 34 -229.383977 0.533E-03 0.645550 0.409E-02 0.017475 0.885E-04 2540.1710 + 35 -229.384009 0.518E-03 0.645447 0.398E-02 0.017486 0.867E-04 2575.0494 + 36 -229.383978 0.504E-03 0.645347 0.386E-02 0.017478 0.846E-04 2622.7834 + 37 -229.383986 0.491E-03 0.645234 0.376E-02 0.017481 0.823E-04 2664.9023 + 38 -229.383940 0.480E-03 0.645127 0.366E-02 0.017467 0.815E-04 2686.1460 + 39 -229.383923 0.467E-03 0.644476 0.362E-02 0.017476 0.798E-04 2714.4112 + 40 -229.383777 0.452E-03 0.643914 0.350E-02 0.017439 0.775E-04 2760.5578 + 41 -229.383962 0.478E-03 0.644944 0.357E-02 0.017476 0.843E-04 2833.5195 + 42 -229.384095 0.486E-03 0.645684 0.356E-02 0.017499 0.856E-04 2911.5874 + 43 -229.384061 0.475E-03 0.645618 0.348E-02 0.017493 0.837E-04 2989.0290 + 44 -229.383942 0.480E-03 0.644782 0.350E-02 0.017474 0.840E-04 3005.7005 + 45 -229.383958 0.469E-03 0.644805 0.342E-02 0.017478 0.822E-04 3046.8969 + 46 -229.383942 0.458E-03 0.644556 0.336E-02 0.017486 0.783E-04 3061.7112 + 47 -229.384069 0.466E-03 0.645607 0.346E-02 0.017499 0.778E-04 3134.7372 + 48 -229.384135 0.461E-03 0.646165 0.343E-02 0.017508 0.767E-04 3153.1796 + 49 -229.384173 0.453E-03 0.646105 0.336E-02 0.017519 0.760E-04 3191.3656 + 50 -229.384234 0.448E-03 0.646696 0.334E-02 0.017527 0.748E-04 3251.4224 + 51 -229.384281 0.442E-03 0.647149 0.331E-02 0.017532 0.735E-04 3305.7088 + 52 -229.384225 0.437E-03 0.646679 0.328E-02 0.017525 0.724E-04 3340.7393 + 53 -229.384275 0.419E-03 0.647404 0.320E-02 0.017527 0.692E-04 3361.1548 + 54 -229.384192 0.420E-03 0.646703 0.322E-02 0.017516 0.688E-04 3394.4069 + 55 -229.384197 0.412E-03 0.647024 0.318E-02 0.017511 0.677E-04 3423.0602 + 56 -229.384211 0.405E-03 0.646792 0.313E-02 0.017518 0.670E-04 3437.9272 + 57 -229.384242 0.399E-03 0.646833 0.307E-02 0.017528 0.664E-04 3445.1720 + 58 -229.384242 0.392E-03 0.646748 0.302E-02 0.017529 0.653E-04 3493.9706 + 59 -229.384266 0.386E-03 0.646917 0.297E-02 0.017535 0.644E-04 3502.2974 + 60 -229.384285 0.380E-03 0.647250 0.294E-02 0.017534 0.633E-04 3523.1264 + 61 -229.384293 0.374E-03 0.647084 0.288E-02 0.017541 0.619E-04 3544.8500 + 62 -229.384290 0.368E-03 0.646999 0.283E-02 0.017541 0.609E-04 3580.5279 + 63 -229.384381 0.373E-03 0.647511 0.283E-02 0.017558 0.621E-04 3635.5274 + 64 -229.384390 0.367E-03 0.647779 0.280E-02 0.017557 0.612E-04 3643.3240 + 65 -229.384349 0.364E-03 0.647489 0.277E-02 0.017552 0.604E-04 3659.3452 + 66 -229.384283 0.364E-03 0.647168 0.275E-02 0.017538 0.611E-04 3664.3351 + 67 -229.384284 0.359E-03 0.647217 0.271E-02 0.017538 0.602E-04 3685.2955 + 68 -229.384237 0.357E-03 0.646863 0.269E-02 0.017530 0.598E-04 3715.8328 + 69 -229.384268 0.350E-03 0.646675 0.262E-02 0.017544 0.601E-04 3757.5237 + 70 -229.384252 0.345E-03 0.646611 0.258E-02 0.017541 0.593E-04 3769.0822 + 71 -229.384257 0.340E-03 0.646773 0.255E-02 0.017537 0.585E-04 3824.3152 + 72 -229.384223 0.337E-03 0.646420 0.254E-02 0.017534 0.578E-04 3832.2229 + 73 -229.384227 0.333E-03 0.646367 0.250E-02 0.017535 0.570E-04 3858.1437 + 74 -229.384212 0.328E-03 0.646243 0.247E-02 0.017531 0.563E-04 3919.1383 + 75 -229.384224 0.324E-03 0.646419 0.245E-02 0.017532 0.556E-04 3936.9700 + 76 -229.384242 0.320E-03 0.646249 0.242E-02 0.017541 0.556E-04 3955.2579 + 77 -229.384226 0.314E-03 0.645994 0.238E-02 0.017541 0.544E-04 4008.8898 + 78 -229.384221 0.310E-03 0.645859 0.235E-02 0.017542 0.537E-04 4057.2335 + 79 -229.384212 0.306E-03 0.645825 0.232E-02 0.017539 0.531E-04 4064.7555 + 80 -229.384205 0.302E-03 0.645663 0.230E-02 0.017539 0.524E-04 4117.2724 + 81 -229.384221 0.299E-03 0.645779 0.227E-02 0.017541 0.518E-04 4135.9037 + 82 -229.384198 0.296E-03 0.645622 0.225E-02 0.017537 0.513E-04 4175.5400 + 83 -229.384194 0.292E-03 0.645832 0.223E-02 0.017530 0.511E-04 4187.3804 + 84 -229.384158 0.291E-03 0.645742 0.221E-02 0.017523 0.510E-04 4224.5994 + 85 -229.384180 0.288E-03 0.645819 0.218E-02 0.017527 0.506E-04 4251.4326 + 86 -229.384224 0.288E-03 0.646382 0.223E-02 0.017530 0.501E-04 4294.1543 + 87 -229.384212 0.285E-03 0.646300 0.220E-02 0.017527 0.496E-04 4335.0136 + 88 -229.384233 0.276E-03 0.646293 0.212E-02 0.017534 0.484E-04 4340.7562 + 89 -229.384223 0.273E-03 0.646401 0.210E-02 0.017529 0.481E-04 4364.9123 + 90 -229.384252 0.271E-03 0.646465 0.208E-02 0.017536 0.481E-04 4377.7572 + 91 -229.384242 0.268E-03 0.646513 0.206E-02 0.017531 0.478E-04 4435.0900 + 92 -229.384251 0.266E-03 0.646721 0.204E-02 0.017532 0.473E-04 4465.3233 + 93 -229.384270 0.263E-03 0.647068 0.205E-02 0.017532 0.468E-04 4491.1623 + 94 -229.384129 0.258E-03 0.645865 0.196E-02 0.017516 0.472E-04 4500.1754 + 95 -229.384152 0.256E-03 0.645953 0.194E-02 0.017522 0.470E-04 4513.1511 + 96 -229.384156 0.253E-03 0.646090 0.193E-02 0.017521 0.466E-04 4545.0054 + 97 -229.384135 0.252E-03 0.645894 0.192E-02 0.017517 0.462E-04 4585.2587 + 98 -229.384114 0.250E-03 0.645757 0.190E-02 0.017514 0.459E-04 4600.0660 + 99 -229.384147 0.250E-03 0.645998 0.190E-02 0.017519 0.457E-04 4604.7122 + 100 -229.384134 0.247E-03 0.646102 0.188E-02 0.017515 0.455E-04 4622.9158 + 101 -229.384143 0.245E-03 0.646184 0.186E-02 0.017516 0.450E-04 4641.8493 + 102 -229.384167 0.244E-03 0.646395 0.186E-02 0.017519 0.447E-04 4647.5862 + 103 -229.384162 0.241E-03 0.646489 0.184E-02 0.017515 0.445E-04 4696.7524 + 104 -229.384184 0.240E-03 0.646717 0.184E-02 0.017517 0.441E-04 4749.1743 + 105 -229.384229 0.242E-03 0.646929 0.183E-02 0.017526 0.445E-04 4787.3270 + 106 -229.384286 0.251E-03 0.647339 0.188E-02 0.017533 0.455E-04 4792.7948 + 107 -229.384268 0.249E-03 0.647189 0.187E-02 0.017531 0.451E-04 4806.8486 + 108 -229.384229 0.250E-03 0.646805 0.189E-02 0.017528 0.448E-04 4813.1404 + 109 -229.384202 0.249E-03 0.646485 0.190E-02 0.017525 0.444E-04 4833.2525 + 110 -229.384179 0.248E-03 0.646517 0.189E-02 0.017518 0.446E-04 4863.0143 + 111 -229.384189 0.246E-03 0.646635 0.187E-02 0.017517 0.442E-04 4899.4479 + 112 -229.384159 0.245E-03 0.646338 0.188E-02 0.017514 0.440E-04 4911.9726 + 113 -229.384164 0.243E-03 0.646423 0.186E-02 0.017514 0.436E-04 4939.9768 + 114 -229.384175 0.241E-03 0.646368 0.185E-02 0.017518 0.434E-04 4981.4167 + 115 -229.384211 0.242E-03 0.646670 0.186E-02 0.017524 0.433E-04 5002.3649 + 116 -229.384197 0.240E-03 0.646609 0.184E-02 0.017520 0.431E-04 5009.5139 + 117 -229.384222 0.239E-03 0.646812 0.184E-02 0.017524 0.428E-04 5016.8316 + 118 -229.384214 0.238E-03 0.646693 0.183E-02 0.017523 0.425E-04 5038.2284 + 119 -229.384194 0.236E-03 0.646731 0.181E-02 0.017517 0.425E-04 5050.3120 + 120 -229.384232 0.232E-03 0.646989 0.182E-02 0.017522 0.408E-04 5095.5375 + 121 -229.384209 0.231E-03 0.646697 0.183E-02 0.017520 0.405E-04 5100.6052 + 122 -229.384264 0.236E-03 0.647007 0.184E-02 0.017531 0.415E-04 5127.2461 + 123 -229.384251 0.234E-03 0.646782 0.184E-02 0.017532 0.412E-04 5171.4654 + 124 -229.384247 0.232E-03 0.646762 0.182E-02 0.017531 0.409E-04 5220.6927 + 125 -229.384234 0.231E-03 0.646676 0.181E-02 0.017530 0.406E-04 5253.0265 + 126 -229.384269 0.231E-03 0.647138 0.186E-02 0.017532 0.403E-04 5297.0480 + 127 -229.384259 0.230E-03 0.647100 0.184E-02 0.017530 0.400E-04 5308.8744 + 128 -229.384264 0.228E-03 0.647168 0.183E-02 0.017531 0.397E-04 5352.0826 + 129 -229.384283 0.227E-03 0.647226 0.181E-02 0.017535 0.396E-04 5364.4163 + 130 -229.384286 0.225E-03 0.647267 0.180E-02 0.017535 0.393E-04 5369.5738 + 131 -229.384279 0.224E-03 0.647264 0.179E-02 0.017533 0.391E-04 5410.2549 + 132 -229.384283 0.222E-03 0.647303 0.177E-02 0.017533 0.388E-04 5418.5190 + 133 -229.384265 0.221E-03 0.647114 0.177E-02 0.017532 0.386E-04 5428.0242 + 134 -229.384281 0.220E-03 0.647168 0.176E-02 0.017535 0.384E-04 5451.7724 + 135 -229.384248 0.212E-03 0.647142 0.168E-02 0.017527 0.373E-04 5468.5339 + 136 -229.384244 0.210E-03 0.647168 0.167E-02 0.017526 0.371E-04 5490.1952 + 137 -229.384223 0.210E-03 0.646995 0.167E-02 0.017523 0.369E-04 5533.4373 + 138 -229.384246 0.210E-03 0.647059 0.166E-02 0.017529 0.371E-04 5558.0947 + 139 -229.384260 0.209E-03 0.647136 0.165E-02 0.017532 0.370E-04 5572.6224 + 140 -229.384267 0.207E-03 0.647281 0.164E-02 0.017531 0.367E-04 5579.2629 + 141 -229.384264 0.206E-03 0.647279 0.163E-02 0.017531 0.364E-04 5596.6792 + 142 -229.384255 0.205E-03 0.647213 0.162E-02 0.017530 0.362E-04 5624.0936 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.752959838952572E-002 + ------- + +.. >>>>> [ RES MEM : 3.591938 GB ] [ VIRT MEM : 15.208031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7785.489853 s ] [ CPU TIME: 988264.102700 s ] <<<<< .. + +* Number of generators 1310715 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.541569 GB ] [ VIRT MEM : 15.154297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7785.531000 s ] [ CPU TIME: 988269.367820 s ] <<<<< .. + +* Number of selectors 1310715 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8638422317710877 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28184595 +# PT2 -0.10240912 0.00020451 +# rPT2 -0.10064486 0.00020099 +# +# E+PT2 -229.38425507 0.00020451 +# E+rPT2 -229.38249080 0.00020099 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.688222141256523E-003 + E = -229.281845945386 + Variance = 0.647212703831655 +/- 1.617795174658145E-003 + PT norm = 0.132399389687135 +/- 1.366979557066521E-004 + PT2 = -0.102409121845273 +/- 2.045133494094526E-004 + rPT2 = -0.100644857906206 +/- 2.009900741296783E-004 + E+PT2 = -229.384255067232 +/- 2.045133494094526E-004 + E+rPT2 = -229.382490803292 +/- 2.009900741296783E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.975159669049 + Vee = 238.582994453749 + Vecp = 0.000000000000000E+000 + T = 229.002089506706 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1058 -229.41312040 + -0.1118 -229.41379216 + -0.1239 -229.41400352 + -0.1579 -229.40612344 + -0.2089 -229.40501082 + -0.2686 -229.40479616 + -0.3315 -229.40375008 + =========== =================== + +* Number of unique alpha determinants 175405 +* Number of unique beta determinants 175542 +* Saved determinants 2621440 + +.. >>>>> [ RES MEM : 2.907703 GB ] [ VIRT MEM : 14.962250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7826.725086 s ] [ CPU TIME: 991726.096129 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.593426939100027 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2818459454 0.003688 0.144E-02 + 1 -229.2885068608 0.004130 0.112E-03 + 2 -229.2886395925 0.004258 0.796E-05 + 3 -229.2886637550 0.004393 0.148E-05 + 4 -229.2886672211 0.004426 0.171E-06 + 5 -229.2886676347 0.004420 0.218E-07 + 6 -229.2886676906 0.004417 0.295E-08 + 7 -229.2886676976 0.004416 0.265E-09 + 8 -229.2886676983 0.004416 0.311E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.564606 GB ] [ VIRT MEM : 18.653255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8036.081708 s ] [ CPU TIME: 1018138.074763 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.064560 GB ] [ VIRT MEM : 15.129803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8036.275232 s ] [ CPU TIME: 1018157.484138 s ] <<<<< .. + +* Energy of state 1 -229.2886676983492 +* S^2 of state 1 0.4416466144196845E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.052551 GB ] [ VIRT MEM : 15.129803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8052.775394 s ] [ CPU TIME: 1018376.087081 s ] <<<<< .. + +* Number of generators 2621432 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.104988 GB ] [ VIRT MEM : 15.172771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8053.478290 s ] [ CPU TIME: 1018459.304433 s ] <<<<< .. + +* Number of selectors 2621432 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -229.2886676983492 + +.. >>>>> [ RES MEM : 3.436314 GB ] [ VIRT MEM : 15.530197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8054.406936 s ] [ CPU TIME: 1018578.166187 s ] <<<<< .. + +* Number of generators 2621432 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.436451 GB ] [ VIRT MEM : 15.530197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8054.512938 s ] [ CPU TIME: 1018591.734487 s ] <<<<< .. + +* Number of selectors 2621432 +* pt2_n_tasks_max 263 +* Number of tasks 3351582 +* Number of fragmented tasks 29987 +* Number of threads for PT2 128 +* Memory (Gb) 32.34714168548584 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.384321 0.208E-02 0.609196 0.191E-01 0.016139 0.272E-03 1070.3449 + 4 -229.384250 0.140E-02 0.612399 0.133E-01 0.016041 0.212E-03 1371.6493 + 5 -229.384745 0.113E-02 0.614870 0.991E-02 0.016165 0.205E-03 1675.1403 + 6 -229.385353 0.112E-02 0.620553 0.100E-01 0.016235 0.184E-03 1985.9424 + 7 -229.385073 0.983E-03 0.621429 0.846E-02 0.016126 0.192E-03 2255.6945 + 8 -229.384393 0.109E-02 0.617985 0.818E-02 0.016006 0.202E-03 2559.5462 + 9 -229.384654 0.998E-03 0.620702 0.771E-02 0.016039 0.181E-03 2850.4767 + 10 -229.384397 0.928E-03 0.618573 0.721E-02 0.016013 0.164E-03 2927.1145 + 11 -229.384229 0.844E-03 0.617429 0.646E-02 0.015974 0.152E-03 3044.9082 + 12 -229.384113 0.777E-03 0.615448 0.622E-02 0.015981 0.139E-03 3268.9655 + 13 -229.384111 0.714E-03 0.614859 0.575E-02 0.015989 0.128E-03 3450.8038 + 14 -229.384356 0.706E-03 0.615996 0.544E-02 0.016037 0.128E-03 3722.6695 + 15 -229.384599 0.701E-03 0.618506 0.566E-02 0.016050 0.119E-03 3933.7215 + 16 -229.384455 0.669E-03 0.617935 0.531E-02 0.016025 0.112E-03 3956.8696 + 17 -229.384526 0.632E-03 0.617784 0.499E-02 0.016049 0.108E-03 4039.3984 + 18 -229.384850 0.680E-03 0.620641 0.552E-02 0.016086 0.109E-03 4287.0186 + 19 -229.384821 0.643E-03 0.619825 0.528E-02 0.016091 0.103E-03 4537.5041 + 20 -229.384916 0.617E-03 0.620672 0.508E-02 0.016107 0.987E-04 4808.1479 + 21 -229.384793 0.600E-03 0.620044 0.487E-02 0.016082 0.972E-04 4867.8689 + 22 -229.384707 0.582E-03 0.618439 0.484E-02 0.016092 0.929E-04 5058.6728 + 23 -229.384754 0.558E-03 0.619168 0.468E-02 0.016089 0.888E-04 5174.5407 + 24 -229.384941 0.567E-03 0.619908 0.454E-02 0.016131 0.949E-04 5345.5951 + 25 -229.384984 0.545E-03 0.621379 0.460E-02 0.016114 0.926E-04 5463.4045 + 26 -229.384906 0.529E-03 0.619953 0.464E-02 0.016119 0.891E-04 5517.7810 + 27 -229.384752 0.532E-03 0.618769 0.462E-02 0.016102 0.873E-04 5767.8781 + 28 -229.384850 0.522E-03 0.619605 0.453E-02 0.016114 0.850E-04 6006.5165 + 29 -229.384788 0.507E-03 0.618688 0.447E-02 0.016115 0.820E-04 6248.8400 + 30 -229.384864 0.496E-03 0.618990 0.433E-02 0.016131 0.808E-04 6482.1107 + 31 -229.384778 0.480E-03 0.617564 0.432E-02 0.016135 0.780E-04 6588.1184 + 32 -229.384677 0.476E-03 0.616936 0.423E-02 0.016116 0.779E-04 6839.0268 + 33 -229.384725 0.463E-03 0.617196 0.411E-02 0.016126 0.761E-04 6939.3689 + 34 -229.384749 0.450E-03 0.616756 0.401E-02 0.016141 0.755E-04 7187.7982 + 35 -229.384845 0.447E-03 0.617578 0.398E-02 0.016150 0.738E-04 7341.2789 + 36 -229.384794 0.438E-03 0.617296 0.388E-02 0.016139 0.726E-04 7491.9955 + 37 -229.384871 0.434E-03 0.618046 0.391E-02 0.016153 0.713E-04 7573.8223 + 38 -229.384907 0.424E-03 0.618047 0.380E-02 0.016164 0.703E-04 7631.3214 + 39 -229.384896 0.413E-03 0.618223 0.371E-02 0.016157 0.689E-04 7717.4915 + 40 -229.384781 0.419E-03 0.617510 0.368E-02 0.016136 0.705E-04 7819.0928 + 41 -229.384782 0.409E-03 0.617635 0.359E-02 0.016135 0.688E-04 8042.7112 + 42 -229.384880 0.411E-03 0.618081 0.353E-02 0.016158 0.711E-04 8276.2083 + 43 -229.384976 0.412E-03 0.619360 0.368E-02 0.016161 0.694E-04 8507.4552 + 44 -229.384975 0.401E-03 0.619110 0.360E-02 0.016166 0.675E-04 8543.5370 + 45 -229.384967 0.392E-03 0.619185 0.351E-02 0.016160 0.662E-04 8689.6639 + 46 -229.384991 0.385E-03 0.619004 0.344E-02 0.016169 0.653E-04 8724.4905 + 47 -229.384922 0.383E-03 0.618465 0.341E-02 0.016158 0.648E-04 8957.0665 + 48 -229.384878 0.377E-03 0.618265 0.334E-02 0.016150 0.640E-04 9026.2720 + 49 -229.384950 0.376E-03 0.618409 0.328E-02 0.016169 0.656E-04 9104.6070 + 50 -229.384893 0.371E-03 0.618139 0.324E-02 0.016156 0.644E-04 9290.1784 + 51 -229.384866 0.365E-03 0.618163 0.318E-02 0.016147 0.638E-04 9389.0703 + 52 -229.384884 0.358E-03 0.618380 0.312E-02 0.016144 0.626E-04 9528.6911 + 53 -229.384769 0.370E-03 0.617483 0.319E-02 0.016130 0.630E-04 9575.8252 + 54 -229.384803 0.365E-03 0.617642 0.314E-02 0.016135 0.620E-04 9729.1558 + 55 -229.384674 0.381E-03 0.616511 0.328E-02 0.016120 0.627E-04 9822.0755 + 56 -229.384585 0.377E-03 0.615861 0.326E-02 0.016109 0.616E-04 9881.3417 + 57 -229.384752 0.407E-03 0.616818 0.335E-02 0.016139 0.676E-04 9895.9732 + 58 -229.384734 0.400E-03 0.616663 0.329E-02 0.016135 0.666E-04 10023.4427 + 59 -229.384724 0.393E-03 0.616664 0.323E-02 0.016134 0.654E-04 10046.5745 + 60 -229.384766 0.389E-03 0.616883 0.319E-02 0.016142 0.648E-04 10097.5758 + 61 -229.384805 0.385E-03 0.617292 0.316E-02 0.016147 0.639E-04 10185.6867 + 62 -229.384873 0.384E-03 0.618129 0.322E-02 0.016151 0.630E-04 10265.9478 + 63 -229.385009 0.402E-03 0.619124 0.332E-02 0.016170 0.650E-04 10437.8444 + 64 -229.385107 0.403E-03 0.620387 0.339E-02 0.016177 0.638E-04 10455.7138 + 65 -229.385064 0.399E-03 0.620065 0.335E-02 0.016170 0.632E-04 10497.1876 + 66 -229.385000 0.398E-03 0.619642 0.333E-02 0.016158 0.633E-04 10509.0042 + 67 -229.385063 0.397E-03 0.620096 0.331E-02 0.016167 0.631E-04 10609.9430 + 68 -229.385123 0.396E-03 0.620525 0.329E-02 0.016179 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=========== + Overlap of perturbed states: + 1.622283364815542E-002 + ------- + +.. >>>>> [ RES MEM : 5.206833 GB ] [ VIRT MEM : 16.932125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28132.770591 s ] [ CPU TIME: 3580878.432885 s ] <<<<< .. + +* Number of generators 2621432 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.031513 GB ] [ VIRT MEM : 16.754368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28132.849370 s ] [ CPU TIME: 3580888.514746 s ] <<<<< .. + +* Number of selectors 2621432 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8715110958658880 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28866770 +# PT2 -0.09668975 0.00019269 +# rPT2 -0.09514620 0.00018961 +# +# E+PT2 -229.38535744 0.00019269 +# E+rPT2 -229.38381390 0.00018961 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.416466144196845E-003 + E = -229.288667698349 + Variance = 0.621885967844086 +/- 1.613859617150007E-003 + PT norm = 0.127368888069871 +/- 1.154078460460394E-004 + PT2 = -9.668974513119558E-002 +/- 1.926874295127723E-004 + rPT2 = -9.514620408999022E-002 +/- 1.896113953876046E-004 + E+PT2 = -229.385357443480 +/- 1.926874295127723E-004 + E+rPT2 = -229.383813902439 +/- 1.896113953876046E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.988676654878 + Vee = 238.571853293203 + Vecp = 0.000000000000000E+000 + T = 229.019925900119 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1006 -229.40670821 + -0.1058 -229.40966681 + -0.1118 -229.41146597 + -0.1239 -229.41279055 + -0.1579 -229.40675358 + -0.2089 -229.40546054 + -0.2686 -229.40512897 + =========== =================== + +* Number of unique alpha determinants 281733 +* Number of unique beta determinants 281779 +* Saved determinants 5242880 + +.. >>>>> [ RES MEM : 4.133255 GB ] [ VIRT MEM : 16.581627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28230.283205 s ] [ CPU TIME: 3589710.733855 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.822932943701744 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2886676983 0.004416 0.152E-02 + 1 -229.2960006226 0.005056 0.994E-04 + 2 -229.2961252815 0.004950 0.644E-05 + 3 -229.2961465557 0.004929 0.138E-05 + 4 -229.2961497858 0.004921 0.166E-06 + 5 -229.2961502607 0.004913 0.240E-07 + 6 -229.2961503245 0.004912 0.326E-08 + 7 -229.2961503333 0.004913 0.400E-09 + 8 -229.2961503344 0.004913 0.617E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.549961 GB ] [ VIRT MEM : 24.056168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28806.903971 s ] [ CPU TIME: 3661342.225072 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.549915 GB ] [ VIRT MEM : 17.009277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28807.312159 s ] [ CPU TIME: 3661358.141883 s ] <<<<< .. + +* Energy of state 1 -229.2961503343840 +* S^2 of state 1 0.4912690029333474E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.110821 GB ] [ VIRT MEM : 16.536579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28840.611803 s ] [ CPU TIME: 3661675.720317 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.324551 GB ] [ VIRT MEM : 16.790501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28842.299009 s ] [ CPU TIME: 3661824.634988 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -229.2961503343840 + +.. >>>>> [ RES MEM : 5.105400 GB ] [ VIRT MEM : 17.634266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28844.175391 s ] [ CPU TIME: 3662047.647414 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.144436 GB ] [ VIRT MEM : 17.677238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28844.278550 s ] [ CPU TIME: 3662047.750436 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 +* Number of tasks 6421514 +* Number of fragmented tasks 30329 +* Number of threads for PT2 128 +* Memory (Gb) 32.65035681419074 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.388249 0.236E-02 0.604421 0.262E-01 0.015070 0.307E-03 2951.0050 + 4 -229.387495 0.177E-02 0.597516 0.191E-01 0.014994 0.217E-03 3792.3802 + 5 -229.387194 0.138E-02 0.598597 0.145E-01 0.014886 0.201E-03 4614.8795 + 6 -229.387951 0.136E-02 0.604140 0.130E-01 0.014992 0.200E-03 5438.4632 + 7 -229.387504 0.123E-02 0.600136 0.116E-01 0.014943 0.175E-03 6155.6212 + 8 -229.387833 0.111E-02 0.601657 0.101E-01 0.015004 0.162E-03 6943.6376 + 9 -229.387619 0.100E-02 0.599123 0.927E-02 0.014981 0.144E-03 7701.9196 + 10 -229.387188 0.974E-03 0.595511 0.889E-02 0.014932 0.137E-03 7973.2277 + 11 -229.387590 0.971E-03 0.596630 0.810E-02 0.015027 0.158E-03 8335.5169 + 12 -229.387411 0.903E-03 0.594021 0.784E-02 0.015036 0.144E-03 9047.7610 + 13 -229.387422 0.829E-03 0.595180 0.730E-02 0.015015 0.134E-03 9511.4564 + 14 -229.386996 0.881E-03 0.591478 0.773E-02 0.014963 0.134E-03 10189.3685 + 15 -229.387571 0.101E-02 0.593681 0.753E-02 0.015099 0.186E-03 10863.7633 + 16 -229.387864 0.981E-03 0.594647 0.708E-02 0.015163 0.184E-03 10909.9488 + 17 -229.388092 0.949E-03 0.596494 0.690E-02 0.015193 0.175E-03 11181.3801 + 18 -229.387659 0.997E-03 0.592607 0.761E-02 0.015143 0.173E-03 11780.7748 + 19 -229.387978 0.996E-03 0.595452 0.775E-02 0.015176 0.167E-03 12506.3302 + 20 -229.387853 0.955E-03 0.595158 0.732E-02 0.015150 0.161E-03 13185.1358 + 21 -229.387990 0.918E-03 0.595625 0.698E-02 0.015177 0.156E-03 13335.6658 + 22 -229.388031 0.876E-03 0.596457 0.670E-02 0.015177 0.148E-03 13766.8737 + 23 -229.387909 0.845E-03 0.595929 0.642E-02 0.015151 0.144E-03 14072.3520 + 24 -229.387704 0.835E-03 0.594945 0.623E-02 0.015109 0.144E-03 14563.4295 + 25 -229.387797 0.806E-03 0.596048 0.607E-02 0.015118 0.139E-03 14884.6229 + 26 -229.387610 0.811E-03 0.595241 0.586E-02 0.015084 0.142E-03 15027.2448 + 27 -229.387551 0.782E-03 0.595703 0.565E-02 0.015062 0.138E-03 15669.0194 + 28 -229.387528 0.754E-03 0.595913 0.545E-02 0.015053 0.134E-03 16282.0959 + 29 -229.387741 0.758E-03 0.597949 0.564E-02 0.015072 0.130E-03 16899.7104 + 30 -229.387695 0.734E-03 0.597422 0.548E-02 0.015068 0.126E-03 17548.0575 + 31 -229.387550 0.724E-03 0.596290 0.542E-02 0.015049 0.123E-03 17792.2118 + 32 -229.387630 0.706E-03 0.597143 0.531E-02 0.015059 0.120E-03 18254.3546 + 33 -229.387598 0.679E-03 0.596491 0.511E-02 0.015062 0.116E-03 18301.7334 + 34 -229.387636 0.659E-03 0.596483 0.496E-02 0.015071 0.113E-03 18393.8844 + 35 -229.387428 0.673E-03 0.595020 0.504E-02 0.015038 0.114E-03 18446.8452 + 36 -229.387572 0.670E-03 0.596210 0.504E-02 0.015055 0.112E-03 18499.4984 + 37 -229.387517 0.654E-03 0.595873 0.491E-02 0.015047 0.110E-03 18520.9782 + 38 -229.387740 0.675E-03 0.596823 0.487E-02 0.015093 0.117E-03 18549.6161 + 39 -229.387668 0.666E-03 0.596164 0.477E-02 0.015086 0.116E-03 18592.5867 + 40 -229.387561 0.658E-03 0.595471 0.470E-02 0.015071 0.114E-03 18632.3966 + 41 -229.387607 0.644E-03 0.595505 0.458E-02 0.015083 0.112E-03 18723.7926 + 42 -229.387580 0.629E-03 0.594966 0.450E-02 0.015087 0.109E-03 18805.6312 + 43 -229.387530 0.616E-03 0.594643 0.441E-02 0.015077 0.107E-03 18892.6797 + 44 -229.387472 0.604E-03 0.594243 0.432E-02 0.015069 0.105E-03 18911.5922 + 45 -229.387405 0.594E-03 0.594177 0.423E-02 0.015050 0.104E-03 18938.5362 + 46 -229.387314 0.585E-03 0.593748 0.414E-02 0.015034 0.103E-03 18953.1848 + 47 -229.387305 0.573E-03 0.593752 0.405E-02 0.015031 0.100E-03 19040.0123 + 48 -229.387338 0.562E-03 0.594195 0.399E-02 0.015030 0.983E-04 19072.9784 + 49 -229.387276 0.554E-03 0.594002 0.391E-02 0.015016 0.973E-04 19104.4254 + 50 -229.387154 0.556E-03 0.592746 0.404E-02 0.015005 0.959E-04 19176.3402 + 51 -229.387056 0.554E-03 0.591813 0.406E-02 0.014995 0.945E-04 19223.1178 + 52 -229.387067 0.547E-03 0.591872 0.400E-02 0.014998 0.930E-04 19258.7244 + 53 -229.386999 0.541E-03 0.591532 0.394E-02 0.014987 0.919E-04 19277.9115 + 54 -229.387031 0.532E-03 0.591756 0.387E-02 0.014991 0.903E-04 19343.2040 + 55 -229.387097 0.526E-03 0.592583 0.389E-02 0.014994 0.886E-04 19377.4111 + 56 -229.387070 0.517E-03 0.592488 0.382E-02 0.014989 0.872E-04 19399.5552 + 57 -229.387002 0.513E-03 0.592148 0.377E-02 0.014974 0.869E-04 19409.5427 + 58 -229.386973 0.505E-03 0.592066 0.370E-02 0.014966 0.858E-04 19475.0176 + 59 -229.387017 0.497E-03 0.592131 0.363E-02 0.014977 0.850E-04 19480.3444 + 60 -229.386995 0.489E-03 0.592181 0.357E-02 0.014969 0.839E-04 19513.8704 + 61 -229.387010 0.481E-03 0.592342 0.352E-02 0.014972 0.825E-04 19540.3992 + 62 -229.386968 0.475E-03 0.591952 0.348E-02 0.014968 0.813E-04 19572.0318 + 63 -229.387017 0.470E-03 0.592436 0.346E-02 0.014974 0.802E-04 19639.3243 + 64 -229.386971 0.465E-03 0.592064 0.343E-02 0.014967 0.792E-04 19657.8962 + 65 -229.386865 0.470E-03 0.591415 0.343E-02 0.014951 0.797E-04 19671.6510 + 66 -229.386793 0.469E-03 0.591273 0.339E-02 0.014933 0.801E-04 19673.8610 + 67 -229.386846 0.465E-03 0.591545 0.335E-02 0.014943 0.796E-04 19710.2172 + 68 -229.386819 0.459E-03 0.591494 0.331E-02 0.014936 0.787E-04 19738.0812 + 69 -229.386939 0.468E-03 0.592176 0.333E-02 0.014957 0.804E-04 19776.3908 + 70 -229.386952 0.462E-03 0.592364 0.329E-02 0.014956 0.792E-04 19784.5346 + 71 -229.386946 0.455E-03 0.592367 0.324E-02 0.014956 0.781E-04 19852.0380 + 72 -229.386935 0.449E-03 0.592323 0.319E-02 0.014953 0.771E-04 19856.1900 + 73 -229.386978 0.445E-03 0.592330 0.314E-02 0.014966 0.768E-04 19883.0468 + 74 -229.386964 0.439E-03 0.592611 0.311E-02 0.014958 0.761E-04 19947.5318 + 75 -229.386937 0.434E-03 0.592216 0.309E-02 0.014960 0.751E-04 19977.2418 + 76 -229.386916 0.429E-03 0.592178 0.305E-02 0.014955 0.742E-04 19999.7166 + 77 -229.386940 0.424E-03 0.592293 0.302E-02 0.014959 0.733E-04 20063.0503 + 78 -229.386948 0.418E-03 0.592531 0.299E-02 0.014957 0.724E-04 20099.6894 + 79 -229.386925 0.414E-03 0.592512 0.295E-02 0.014952 0.717E-04 20111.8884 + 80 -229.386959 0.410E-03 0.592833 0.293E-02 0.014955 0.708E-04 20165.4045 + 81 -229.386931 0.406E-03 0.592537 0.291E-02 0.014953 0.700E-04 20183.0855 + 82 -229.386919 0.400E-03 0.592602 0.287E-02 0.014949 0.691E-04 20225.5776 + 83 -229.386916 0.395E-03 0.592367 0.285E-02 0.014952 0.683E-04 20242.9700 + 84 -229.386974 0.394E-03 0.592849 0.285E-02 0.014960 0.679E-04 20279.7210 + 85 -229.386951 0.391E-03 0.592823 0.282E-02 0.014953 0.674E-04 20301.5006 + 86 -229.387047 0.398E-03 0.593345 0.283E-02 0.014970 0.687E-04 20352.9825 + 87 -229.387118 0.400E-03 0.594114 0.291E-02 0.014976 0.682E-04 20392.2022 + 88 -229.387088 0.396E-03 0.593783 0.289E-02 0.014974 0.674E-04 20397.4615 + 89 -229.387125 0.393E-03 0.593894 0.286E-02 0.014982 0.671E-04 20435.1709 + 90 -229.387111 0.389E-03 0.594051 0.283E-02 0.014976 0.667E-04 20442.0049 + 91 -229.387059 0.388E-03 0.593700 0.282E-02 0.014967 0.665E-04 20509.2790 + 92 -229.387083 0.386E-03 0.593808 0.281E-02 0.014971 0.660E-04 20536.6087 + 93 -229.387128 0.384E-03 0.594259 0.282E-02 0.014976 0.655E-04 20558.8387 + 94 -229.387140 0.380E-03 0.594398 0.279E-02 0.014976 0.648E-04 20570.6124 + 95 -229.387105 0.378E-03 0.594215 0.277E-02 0.014969 0.645E-04 20585.8620 + 96 -229.387166 0.379E-03 0.594471 0.275E-02 0.014981 0.649E-04 20612.8818 + 97 -229.387161 0.375E-03 0.594583 0.273E-02 0.014978 0.643E-04 20669.8047 + 98 -229.387134 0.372E-03 0.594347 0.271E-02 0.014976 0.637E-04 20691.6482 + 99 -229.387116 0.369E-03 0.594077 0.269E-02 0.014977 0.631E-04 20693.4061 + 100 -229.387101 0.365E-03 0.594006 0.267E-02 0.014974 0.625E-04 20714.3939 + 101 -229.387097 0.362E-03 0.594048 0.264E-02 0.014973 0.619E-04 20735.6721 + 102 -229.387111 0.358E-03 0.594020 0.262E-02 0.014977 0.614E-04 20741.0030 + 103 -229.387111 0.356E-03 0.593966 0.256E-02 0.014978 0.614E-04 20794.3079 + 104 -229.387127 0.353E-03 0.594124 0.254E-02 0.014980 0.608E-04 20846.3647 + 105 -229.387132 0.349E-03 0.594277 0.252E-02 0.014978 0.603E-04 20890.8914 + 106 -229.387110 0.347E-03 0.594125 0.251E-02 0.014976 0.597E-04 20905.0884 + 107 -229.387100 0.343E-03 0.594081 0.248E-02 0.014973 0.593E-04 20917.5838 + 108 -229.387093 0.340E-03 0.594060 0.246E-02 0.014971 0.588E-04 20924.8933 + 109 -229.387125 0.339E-03 0.594325 0.245E-02 0.014975 0.584E-04 20950.0919 + 110 -229.387100 0.337E-03 0.594228 0.243E-02 0.014969 0.581E-04 20968.8753 + 111 -229.387053 0.337E-03 0.593780 0.245E-02 0.014965 0.578E-04 21010.5662 + 112 -229.387047 0.334E-03 0.593730 0.243E-02 0.014963 0.573E-04 21028.1451 + 113 -229.387039 0.331E-03 0.593593 0.241E-02 0.014963 0.568E-04 21060.3772 + 114 -229.387002 0.330E-03 0.593378 0.240E-02 0.014956 0.567E-04 21085.0919 + 115 -229.387008 0.327E-03 0.593334 0.238E-02 0.014958 0.562E-04 21117.1909 + 116 -229.386969 0.322E-03 0.593312 0.235E-02 0.014947 0.556E-04 21128.0800 + 117 -229.386993 0.320E-03 0.593562 0.234E-02 0.014950 0.552E-04 21136.1317 + 118 -229.387002 0.317E-03 0.593683 0.233E-02 0.014950 0.547E-04 21154.2968 + 119 -229.387010 0.315E-03 0.593904 0.232E-02 0.014949 0.542E-04 21166.7062 + 120 -229.387060 0.316E-03 0.594263 0.233E-02 0.014957 0.543E-04 21223.6113 + 121 -229.387043 0.314E-03 0.594290 0.231E-02 0.014952 0.541E-04 21234.1567 + 122 -229.387055 0.311E-03 0.594318 0.229E-02 0.014954 0.537E-04 21263.4976 + 123 -229.387069 0.309E-03 0.594426 0.227E-02 0.014957 0.533E-04 21313.2035 + 124 -229.387083 0.307E-03 0.594488 0.225E-02 0.014959 0.530E-04 21372.2565 + 125 -229.387079 0.305E-03 0.594496 0.224E-02 0.014958 0.526E-04 21410.0147 + 126 -229.387107 0.303E-03 0.594521 0.222E-02 0.014965 0.527E-04 21458.2827 + 127 -229.387111 0.301E-03 0.594434 0.220E-02 0.014968 0.524E-04 21473.6631 + 128 -229.387122 0.294E-03 0.594472 0.217E-02 0.014970 0.511E-04 21512.9696 + 129 -229.387131 0.292E-03 0.594559 0.215E-02 0.014971 0.507E-04 21531.5703 + 131 -229.387107 0.288E-03 0.594420 0.212E-02 0.014967 0.501E-04 21564.4864 + 132 -229.387086 0.287E-03 0.594237 0.211E-02 0.014965 0.498E-04 21576.5768 + 133 -229.387097 0.285E-03 0.594324 0.210E-02 0.014965 0.494E-04 21587.0924 + 134 -229.387066 0.284E-03 0.594028 0.210E-02 0.014962 0.491E-04 21618.1566 + 135 -229.387083 0.283E-03 0.594150 0.209E-02 0.014965 0.488E-04 21634.0978 + 136 -229.387089 0.281E-03 0.594270 0.208E-02 0.014964 0.484E-04 21658.5451 + 137 -229.387106 0.279E-03 0.594327 0.207E-02 0.014968 0.482E-04 21704.7417 + 138 -229.387093 0.278E-03 0.594258 0.205E-02 0.014965 0.479E-04 21736.3475 + 139 -229.387183 0.274E-03 0.595002 0.202E-02 0.014976 0.472E-04 21753.9015 + 140 -229.387171 0.272E-03 0.594852 0.202E-02 0.014975 0.469E-04 21764.4097 + 141 -229.387148 0.271E-03 0.594660 0.201E-02 0.014972 0.467E-04 21781.1216 + 142 -229.387126 0.270E-03 0.594530 0.200E-02 0.014968 0.465E-04 21801.7689 + 143 -229.387106 0.269E-03 0.594441 0.199E-02 0.014964 0.464E-04 21837.5516 + 144 -229.387115 0.267E-03 0.594645 0.199E-02 0.014962 0.461E-04 21856.7603 + 145 -229.387154 0.268E-03 0.594891 0.199E-02 0.014969 0.463E-04 21870.2527 + 146 -229.387213 0.273E-03 0.595448 0.205E-02 0.014976 0.464E-04 21887.0926 + 147 -229.387189 0.272E-03 0.595293 0.204E-02 0.014971 0.463E-04 21930.3611 + 148 -229.387187 0.270E-03 0.595255 0.203E-02 0.014972 0.460E-04 21946.7163 + 149 -229.387177 0.268E-03 0.595274 0.202E-02 0.014969 0.457E-04 21978.4213 + 150 -229.387207 0.268E-03 0.595392 0.201E-02 0.014975 0.459E-04 21989.4903 + 151 -229.387195 0.267E-03 0.595321 0.199E-02 0.014973 0.456E-04 22011.0630 + 152 -229.387182 0.265E-03 0.595438 0.198E-02 0.014966 0.453E-04 22053.9419 + 153 -229.387160 0.264E-03 0.595255 0.198E-02 0.014963 0.450E-04 22076.8170 + 154 -229.387122 0.265E-03 0.594878 0.200E-02 0.014960 0.449E-04 22109.8524 + 155 -229.387107 0.264E-03 0.594750 0.199E-02 0.014958 0.446E-04 22149.1744 + 156 -229.387079 0.263E-03 0.594524 0.199E-02 0.014954 0.446E-04 22169.0890 + 157 -229.387063 0.262E-03 0.594402 0.198E-02 0.014951 0.443E-04 22200.7089 + 158 -229.387061 0.261E-03 0.594301 0.197E-02 0.014953 0.441E-04 22218.1367 + 159 -229.387050 0.259E-03 0.594189 0.196E-02 0.014952 0.438E-04 22240.7089 + 160 -229.387062 0.258E-03 0.594437 0.197E-02 0.014951 0.435E-04 22265.3461 + 161 -229.387064 0.256E-03 0.594533 0.196E-02 0.014950 0.433E-04 22276.4300 + 162 -229.387051 0.255E-03 0.594442 0.195E-02 0.014948 0.431E-04 22292.0562 + 163 -229.387070 0.254E-03 0.594546 0.194E-02 0.014951 0.429E-04 22331.3555 + 164 -229.387070 0.253E-03 0.594515 0.193E-02 0.014951 0.427E-04 22335.9904 + 165 -229.387081 0.251E-03 0.594572 0.192E-02 0.014954 0.425E-04 22372.2902 + 166 -229.387091 0.250E-03 0.594648 0.191E-02 0.014955 0.422E-04 22374.4615 + 167 -229.387093 0.248E-03 0.594516 0.190E-02 0.014958 0.421E-04 22396.7547 + 168 -229.387110 0.248E-03 0.594625 0.189E-02 0.014960 0.419E-04 22411.4531 + 169 -229.387075 0.244E-03 0.594411 0.187E-02 0.014955 0.414E-04 22443.0775 + 170 -229.387090 0.243E-03 0.594520 0.186E-02 0.014957 0.412E-04 22482.4719 + 171 -229.387064 0.243E-03 0.594400 0.185E-02 0.014952 0.413E-04 22499.8280 + 172 -229.387044 0.242E-03 0.594288 0.185E-02 0.014948 0.412E-04 22536.6552 + 173 -229.387059 0.241E-03 0.594397 0.184E-02 0.014951 0.411E-04 22550.1067 + 174 -229.387038 0.241E-03 0.594215 0.184E-02 0.014948 0.409E-04 22572.7397 + 175 -229.387071 0.241E-03 0.594383 0.183E-02 0.014954 0.411E-04 22605.5601 + 176 -229.387094 0.241E-03 0.594510 0.183E-02 0.014958 0.410E-04 22624.7391 + 177 -229.387078 0.240E-03 0.594456 0.182E-02 0.014954 0.410E-04 22651.2877 + 178 -229.387064 0.239E-03 0.594245 0.182E-02 0.014954 0.407E-04 22656.5185 + 179 -229.387044 0.239E-03 0.594058 0.182E-02 0.014951 0.406E-04 22668.9657 + 180 -229.387053 0.238E-03 0.594198 0.182E-02 0.014951 0.403E-04 22676.9682 + 181 -229.387048 0.236E-03 0.594171 0.181E-02 0.014951 0.401E-04 22709.3498 + 182 -229.387035 0.235E-03 0.594148 0.180E-02 0.014947 0.401E-04 22745.0034 + 183 -229.387036 0.234E-03 0.594249 0.179E-02 0.014946 0.398E-04 22748.6535 + 184 -229.387036 0.233E-03 0.594396 0.178E-02 0.014944 0.397E-04 22761.6740 + 185 -229.387030 0.229E-03 0.594374 0.177E-02 0.014943 0.394E-04 22772.8844 + 186 -229.387056 0.230E-03 0.594507 0.176E-02 0.014948 0.395E-04 22791.7940 + 187 -229.387037 0.229E-03 0.594385 0.176E-02 0.014945 0.394E-04 22804.8451 + 188 -229.387074 0.231E-03 0.594741 0.178E-02 0.014949 0.393E-04 22825.6116 + 189 -229.387054 0.231E-03 0.594578 0.178E-02 0.014946 0.392E-04 22846.9795 + 190 -229.387038 0.230E-03 0.594500 0.177E-02 0.014943 0.392E-04 22878.3724 + 191 -229.387041 0.229E-03 0.594534 0.177E-02 0.014943 0.389E-04 22900.7180 + 192 -229.387019 0.229E-03 0.594310 0.177E-02 0.014941 0.388E-04 22918.0248 + 193 -229.386991 0.224E-03 0.593923 0.170E-02 0.014939 0.381E-04 22943.2030 + 194 -229.386965 0.225E-03 0.593697 0.170E-02 0.014936 0.380E-04 22967.2762 + 195 -229.386966 0.223E-03 0.593795 0.170E-02 0.014934 0.379E-04 22984.2823 + 196 -229.386999 0.225E-03 0.594014 0.170E-02 0.014940 0.381E-04 22996.3951 + 197 -229.387015 0.224E-03 0.594112 0.170E-02 0.014942 0.379E-04 23010.5393 + 198 -229.387041 0.225E-03 0.594175 0.169E-02 0.014948 0.382E-04 23032.8821 + 199 -229.387031 0.224E-03 0.594096 0.168E-02 0.014947 0.381E-04 23050.5777 + 200 -229.387039 0.223E-03 0.594109 0.167E-02 0.014948 0.379E-04 23052.0532 + 201 -229.387069 0.224E-03 0.594318 0.168E-02 0.014954 0.382E-04 23071.9960 + 202 -229.387060 0.223E-03 0.594283 0.167E-02 0.014953 0.380E-04 23084.1197 + 203 -229.387070 0.222E-03 0.594302 0.166E-02 0.014955 0.379E-04 23105.2642 + 204 -229.387086 0.221E-03 0.594410 0.166E-02 0.014957 0.378E-04 23112.6757 + 205 -229.387082 0.220E-03 0.594359 0.165E-02 0.014957 0.376E-04 23129.2343 + 206 -229.387054 0.221E-03 0.594139 0.166E-02 0.014953 0.376E-04 23138.9655 + 207 -229.387062 0.216E-03 0.594090 0.160E-02 0.014955 0.373E-04 23167.6754 + 208 -229.387071 0.215E-03 0.594179 0.159E-02 0.014956 0.371E-04 23175.2759 + 210 -229.387066 0.215E-03 0.594120 0.159E-02 0.014956 0.369E-04 23184.0421 + 212 -229.387042 0.215E-03 0.594009 0.159E-02 0.014951 0.368E-04 23194.1248 + 213 -229.387065 0.215E-03 0.594147 0.159E-02 0.014955 0.368E-04 23210.6550 + 214 -229.387074 0.214E-03 0.594185 0.158E-02 0.014957 0.367E-04 23229.2295 + 215 -229.387096 0.214E-03 0.594353 0.158E-02 0.014959 0.366E-04 23237.4925 + 216 -229.387097 0.213E-03 0.594340 0.158E-02 0.014960 0.365E-04 23262.8355 + 217 -229.387059 0.211E-03 0.594073 0.157E-02 0.014955 0.360E-04 23272.2250 + 218 -229.387061 0.210E-03 0.594124 0.156E-02 0.014955 0.359E-04 23289.5838 + 219 -229.387039 0.211E-03 0.593961 0.156E-02 0.014951 0.359E-04 23292.4032 + 220 -229.387053 0.210E-03 0.594033 0.156E-02 0.014954 0.358E-04 23314.0406 + 221 -229.387040 0.210E-03 0.593941 0.155E-02 0.014952 0.357E-04 23324.7297 + 222 -229.387026 0.209E-03 0.593771 0.156E-02 0.014951 0.356E-04 23326.3087 + 223 -229.387034 0.208E-03 0.593831 0.155E-02 0.014953 0.354E-04 23341.5820 + 224 -229.387042 0.208E-03 0.593893 0.154E-02 0.014954 0.353E-04 23351.6489 + 226 -229.387005 0.208E-03 0.593593 0.155E-02 0.014949 0.352E-04 23369.3644 + 227 -229.386980 0.208E-03 0.593411 0.155E-02 0.014945 0.352E-04 23378.0834 + 228 -229.386970 0.208E-03 0.593406 0.154E-02 0.014942 0.352E-04 23405.2585 + 229 -229.386951 0.207E-03 0.593305 0.154E-02 0.014939 0.352E-04 23422.8024 + 230 -229.386946 0.207E-03 0.593296 0.153E-02 0.014937 0.351E-04 23432.0486 + 231 -229.386942 0.206E-03 0.593360 0.153E-02 0.014935 0.351E-04 23450.0690 + 232 -229.386938 0.205E-03 0.593292 0.152E-02 0.014935 0.349E-04 23468.1028 + 233 -229.386956 0.205E-03 0.593378 0.152E-02 0.014938 0.349E-04 23471.3639 + 234 -229.386943 0.202E-03 0.593363 0.149E-02 0.014936 0.346E-04 23483.8086 + 235 -229.386936 0.202E-03 0.593323 0.149E-02 0.014935 0.345E-04 23493.5484 + 236 -229.386923 0.201E-03 0.593188 0.149E-02 0.014933 0.344E-04 23502.7883 + 237 -229.386924 0.200E-03 0.593192 0.148E-02 0.014933 0.343E-04 23510.6950 + 239 -229.386925 0.199E-03 0.593232 0.147E-02 0.014933 0.340E-04 23523.7328 + 240 -229.386912 0.198E-03 0.593125 0.147E-02 0.014931 0.339E-04 23529.6994 + 241 -229.386907 0.198E-03 0.593047 0.146E-02 0.014931 0.338E-04 23537.6484 + 242 -229.386905 0.197E-03 0.593062 0.146E-02 0.014930 0.337E-04 23556.2395 + 244 -229.386916 0.196E-03 0.593120 0.145E-02 0.014932 0.335E-04 23575.4846 + 245 -229.386906 0.195E-03 0.593041 0.144E-02 0.014930 0.334E-04 23582.3137 + 247 -229.386924 0.194E-03 0.593154 0.143E-02 0.014933 0.332E-04 23600.7091 + 248 -229.386905 0.194E-03 0.593003 0.144E-02 0.014930 0.331E-04 23616.6197 + 250 -229.386887 0.192E-03 0.592928 0.144E-02 0.014927 0.327E-04 23629.0042 + 251 -229.386895 0.192E-03 0.593015 0.143E-02 0.014928 0.325E-04 23646.0640 + 253 -229.386891 0.191E-03 0.593053 0.143E-02 0.014925 0.323E-04 23660.8051 + 254 -229.386903 0.190E-03 0.593193 0.143E-02 0.014927 0.322E-04 23679.1506 + 255 -229.386882 0.191E-03 0.593034 0.143E-02 0.014924 0.322E-04 23688.0682 + 256 -229.386900 0.191E-03 0.593114 0.143E-02 0.014928 0.323E-04 23697.0091 + 257 -229.386913 0.190E-03 0.593158 0.142E-02 0.014931 0.324E-04 23714.0217 + 258 -229.386929 0.190E-03 0.593261 0.142E-02 0.014934 0.323E-04 23734.6817 + 259 -229.386932 0.190E-03 0.593273 0.142E-02 0.014934 0.322E-04 23740.7535 + 260 -229.386965 0.192E-03 0.593527 0.143E-02 0.014939 0.324E-04 23765.8111 + 261 -229.386979 0.192E-03 0.593598 0.143E-02 0.014941 0.324E-04 23768.5152 + 263 -229.386982 0.190E-03 0.593629 0.142E-02 0.014942 0.322E-04 23787.3255 + 264 -229.386960 0.191E-03 0.593454 0.143E-02 0.014939 0.322E-04 23801.9301 + 265 -229.386945 0.191E-03 0.593358 0.142E-02 0.014936 0.322E-04 23814.1207 + 266 -229.386935 0.190E-03 0.593247 0.142E-02 0.014935 0.321E-04 23831.8915 + 267 -229.386939 0.190E-03 0.593275 0.142E-02 0.014936 0.319E-04 23842.1033 + 268 -229.386937 0.189E-03 0.593282 0.141E-02 0.014935 0.318E-04 23855.1969 + 270 -229.386953 0.187E-03 0.593357 0.139E-02 0.014939 0.317E-04 23875.5466 + 271 -229.386977 0.188E-03 0.593536 0.139E-02 0.014943 0.317E-04 23890.5044 + 272 -229.386965 0.187E-03 0.593455 0.139E-02 0.014941 0.317E-04 23907.7654 + 275 -229.386950 0.187E-03 0.593348 0.139E-02 0.014939 0.315E-04 23928.0040 + 276 -229.386951 0.186E-03 0.593388 0.138E-02 0.014938 0.314E-04 23943.3006 + 277 -229.386938 0.186E-03 0.593302 0.138E-02 0.014936 0.313E-04 23954.6840 + 278 -229.386921 0.186E-03 0.593172 0.138E-02 0.014934 0.313E-04 23959.8344 + 279 -229.386903 0.186E-03 0.593065 0.138E-02 0.014931 0.313E-04 23971.1424 + 280 -229.386937 0.188E-03 0.593247 0.139E-02 0.014937 0.317E-04 23981.9974 + 281 -229.386933 0.188E-03 0.593256 0.138E-02 0.014936 0.316E-04 23995.6326 + 282 -229.386938 0.187E-03 0.593373 0.138E-02 0.014935 0.315E-04 23998.4303 + 283 -229.386935 0.186E-03 0.593396 0.138E-02 0.014934 0.315E-04 24000.1397 + 284 -229.386953 0.187E-03 0.593519 0.138E-02 0.014936 0.314E-04 24014.1401 + 285 -229.386940 0.186E-03 0.593454 0.137E-02 0.014934 0.314E-04 24021.7205 + 286 -229.386952 0.186E-03 0.593530 0.137E-02 0.014936 0.314E-04 24025.8516 + 287 -229.386958 0.183E-03 0.593575 0.135E-02 0.014937 0.310E-04 24036.3991 + 288 -229.386980 0.184E-03 0.593748 0.135E-02 0.014940 0.311E-04 24051.3384 + 289 -229.386968 0.183E-03 0.593651 0.135E-02 0.014939 0.310E-04 24064.3183 + 290 -229.386964 0.183E-03 0.593628 0.135E-02 0.014938 0.309E-04 24077.9448 + 292 -229.386957 0.181E-03 0.593568 0.134E-02 0.014937 0.307E-04 24095.2452 + 293 -229.386954 0.181E-03 0.593563 0.133E-02 0.014936 0.306E-04 24106.1354 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.493580412889948E-002 + ------- + +.. >>>>> [ RES MEM : 8.650860 GB ] [ VIRT MEM : 20.645897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52975.104007 s ] [ CPU TIME: 6729990.971537 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.728813 GB ] [ VIRT MEM : 20.731842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52975.230414 s ] [ CPU TIME: 6729991.097809 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8794735961627207 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29615033 +# PT2 -0.09080363 0.00018088 +# rPT2 -0.08946737 0.00017822 +# +# E+PT2 -229.38695397 0.00018088 +# E+rPT2 -229.38561770 0.00017822 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.912690029333474E-003 + E = -229.296150334384 + Variance = 0.593563233340504 +/- 1.333720125068884E-003 + PT norm = 0.122212127585193 +/- 1.253088659573573E-004 + PT2 = -9.080363458809107E-002 +/- 1.808780896146308E-004 + rPT2 = -8.946736751101825E-002 +/- 1.782162860732607E-004 + E+PT2 = -229.386953968972 +/- 1.808780896146308E-004 + E+rPT2 = -229.385617701895 +/- 1.782162860732607E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.000428684165 + Vee = 238.557368260099 + Vecp = 0.000000000000000E+000 + T = 229.038680326474 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0951 -229.41403570 + -0.1006 -229.41059412 + -0.1058 -229.41086109 + -0.1118 -229.41161468 + -0.1239 -229.41252646 + -0.1579 -229.40750009 + -0.2089 -229.40598974 + =========== =================== + +* Number of unique alpha determinants 458275 +* Number of unique beta determinants 458256 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 6.950531 GB ] [ VIRT MEM : 19.939140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53113.791452 s ] [ CPU TIME: 6739087.867305 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.09309880435467 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2961503344 0.004913 0.163E-02 + 1 -229.3043349612 0.005205 0.184E-03 + 2 -229.3044964809 0.005175 0.654E-05 + 3 -229.3045197514 0.005304 0.109E-05 + 4 -229.3045225662 0.005361 0.160E-06 + 5 -229.3045230062 0.005368 0.201E-07 + 6 -229.3045230640 0.005367 0.330E-08 + 7 -229.3045230729 0.005367 0.468E-09 + 8 -229.3045230744 0.005367 0.894E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.933949 GB ] [ VIRT MEM : 34.013355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53647.212073 s ] [ CPU TIME: 6800309.352848 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.855766 GB ] [ VIRT MEM : 19.833649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53648.174331 s ] [ CPU TIME: 6800317.673360 s ] <<<<< .. + +* Energy of state 1 -229.3045230743807 +* S^2 of state 1 0.5367322612713659E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 6.847336 GB ] [ VIRT MEM : 19.833649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53711.352561 s ] [ CPU TIME: 6800868.034635 s ] <<<<< .. + +* Number of generators 10485743 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.954956 GB ] [ VIRT MEM : 19.717823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53714.850745 s ] [ CPU TIME: 6801113.704643 s ] <<<<< .. + +* Number of selectors 10485743 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3045230743807 + +.. >>>>> [ RES MEM : 7.757725 GB ] [ VIRT MEM : 20.551807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53719.882175 s ] [ CPU TIME: 6801651.915450 s ] <<<<< .. + +* Number of generators 10485743 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.757725 GB ] [ VIRT MEM : 20.551807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53720.118387 s ] [ CPU TIME: 6801652.151498 s ] <<<<< .. + +* Number of selectors 10485743 +* pt2_n_tasks_max 638 +* Number of tasks 11857338 +* Number of fragmented tasks 30612 +* Number of threads for PT2 128 +* Memory (Gb) 32.44828008715064 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.386660 0.234E-02 0.539773 0.187E-01 0.013345 0.321E-03 318.6663 + 4 -229.388265 0.237E-02 0.550982 0.176E-01 0.013612 0.364E-03 331.7981 + 5 -229.389536 0.225E-02 0.560308 0.166E-01 0.013784 0.332E-03 365.4410 + 6 -229.389485 0.181E-02 0.562864 0.136E-01 0.013739 0.272E-03 424.3243 + 7 -229.389926 0.158E-02 0.567726 0.125E-01 0.013788 0.233E-03 437.2824 + 8 -229.389987 0.137E-02 0.566489 0.108E-01 0.013823 0.204E-03 463.9749 + 9 -229.389288 0.140E-02 0.563204 0.101E-01 0.013689 0.226E-03 505.6047 + 10 -229.389122 0.126E-02 0.562910 0.903E-02 0.013634 0.209E-03 519.1944 + 11 -229.389729 0.130E-02 0.567110 0.921E-02 0.013733 0.214E-03 527.2246 + 12 -229.389317 0.125E-02 0.562933 0.942E-02 0.013693 0.199E-03 552.8996 + 13 -229.389312 0.115E-02 0.563926 0.870E-02 0.013670 0.184E-03 565.4091 + 14 -229.389514 0.108E-02 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0.240E-03 0.560794 0.184E-02 0.013502 0.385E-04 2317.9186 + 240 -229.388495 0.238E-03 0.560566 0.183E-02 0.013497 0.381E-04 2320.1578 + 242 -229.388518 0.237E-03 0.560650 0.182E-02 0.013502 0.382E-04 2321.7270 + 244 -229.388497 0.236E-03 0.560461 0.181E-02 0.013501 0.381E-04 2337.3531 + 247 -229.388492 0.232E-03 0.560403 0.177E-02 0.013500 0.378E-04 2341.0525 + 248 -229.388529 0.234E-03 0.560765 0.180E-02 0.013504 0.378E-04 2343.8858 + 251 -229.388518 0.233E-03 0.560704 0.179E-02 0.013502 0.377E-04 2353.2567 + 252 -229.388511 0.233E-03 0.560661 0.179E-02 0.013500 0.375E-04 2357.3018 + 253 -229.388510 0.232E-03 0.560626 0.178E-02 0.013500 0.374E-04 2370.1533 + 255 -229.388534 0.231E-03 0.560748 0.177E-02 0.013505 0.373E-04 2397.6015 + 258 -229.388532 0.229E-03 0.560781 0.176E-02 0.013504 0.370E-04 2418.4886 + 261 -229.388533 0.227E-03 0.560692 0.174E-02 0.013506 0.367E-04 2419.7025 + 267 -229.388557 0.224E-03 0.560661 0.174E-02 0.013514 0.361E-04 2423.4832 + 268 -229.388584 0.225E-03 0.560903 0.175E-02 0.013517 0.362E-04 2430.8477 + 270 -229.388594 0.224E-03 0.561016 0.174E-02 0.013518 0.360E-04 2433.5609 + 271 -229.388591 0.223E-03 0.560986 0.173E-02 0.013517 0.358E-04 2435.8591 + 272 -229.388625 0.225E-03 0.561242 0.175E-02 0.013522 0.360E-04 2439.5718 + 273 -229.388620 0.224E-03 0.561174 0.174E-02 0.013522 0.359E-04 2442.3180 + 275 -229.388605 0.223E-03 0.561068 0.174E-02 0.013519 0.356E-04 2447.9914 + 277 -229.388611 0.222E-03 0.561199 0.173E-02 0.013519 0.354E-04 2453.8075 + 278 -229.388638 0.220E-03 0.561427 0.172E-02 0.013522 0.352E-04 2470.4573 + 281 -229.388621 0.219E-03 0.561321 0.171E-02 0.013519 0.350E-04 2472.4262 + 284 -229.388631 0.217E-03 0.561398 0.170E-02 0.013521 0.347E-04 2474.3807 + 285 -229.388638 0.217E-03 0.561473 0.169E-02 0.013521 0.345E-04 2477.2030 + 286 -229.388651 0.216E-03 0.561541 0.169E-02 0.013524 0.345E-04 2481.2857 + 287 -229.388648 0.216E-03 0.561473 0.168E-02 0.013524 0.344E-04 2484.4121 + 288 -229.388632 0.215E-03 0.561324 0.168E-02 0.013522 0.343E-04 2487.8888 + 289 -229.388621 0.215E-03 0.561214 0.168E-02 0.013521 0.342E-04 2492.1772 + 290 -229.388627 0.214E-03 0.561231 0.168E-02 0.013522 0.341E-04 2501.8217 + 292 -229.388631 0.213E-03 0.561332 0.167E-02 0.013521 0.340E-04 2502.9637 + 293 -229.388637 0.213E-03 0.561327 0.166E-02 0.013523 0.339E-04 2514.0059 + 294 -229.388641 0.212E-03 0.561354 0.166E-02 0.013524 0.338E-04 2518.6204 + 296 -229.388638 0.211E-03 0.561283 0.165E-02 0.013525 0.336E-04 2520.3292 + 297 -229.388650 0.210E-03 0.561381 0.165E-02 0.013527 0.335E-04 2523.4023 + 298 -229.388675 0.207E-03 0.561578 0.163E-02 0.013529 0.330E-04 2532.1408 + 299 -229.388665 0.207E-03 0.561482 0.163E-02 0.013528 0.329E-04 2540.8794 + 300 -229.388680 0.207E-03 0.561545 0.162E-02 0.013531 0.329E-04 2542.5207 + 301 -229.388702 0.207E-03 0.561727 0.163E-02 0.013534 0.329E-04 2544.8888 + 304 -229.388694 0.205E-03 0.561713 0.161E-02 0.013532 0.326E-04 2553.1801 + 306 -229.388679 0.205E-03 0.561640 0.161E-02 0.013529 0.325E-04 2571.0108 + 311 -229.388706 0.203E-03 0.561793 0.160E-02 0.013534 0.322E-04 2596.0473 + 319 -229.388770 0.200E-03 0.562466 0.160E-02 0.013539 0.315E-04 2598.3220 + 320 -229.388780 0.200E-03 0.562502 0.159E-02 0.013542 0.315E-04 2611.7208 + 322 -229.388775 0.199E-03 0.562447 0.158E-02 0.013541 0.313E-04 2623.5901 + 325 -229.388765 0.197E-03 0.562307 0.157E-02 0.013541 0.311E-04 2624.6946 + 328 -229.388772 0.196E-03 0.562435 0.156E-02 0.013541 0.309E-04 2630.8291 + 330 -229.388795 0.195E-03 0.562598 0.155E-02 0.013544 0.308E-04 2651.1468 + 335 -229.388786 0.195E-03 0.562572 0.155E-02 0.013542 0.307E-04 2652.9428 + 337 -229.388809 0.195E-03 0.562754 0.155E-02 0.013545 0.307E-04 2654.2958 + 341 -229.388812 0.194E-03 0.562776 0.155E-02 0.013545 0.305E-04 2655.7426 + 342 -229.388821 0.195E-03 0.562932 0.154E-02 0.013545 0.307E-04 2662.4423 + 343 -229.388829 0.195E-03 0.562948 0.154E-02 0.013547 0.306E-04 2671.9261 + 345 -229.388832 0.193E-03 0.562934 0.153E-02 0.013548 0.306E-04 2672.9600 + 346 -229.388822 0.193E-03 0.562887 0.153E-02 0.013546 0.306E-04 2675.4768 + 347 -229.388819 0.193E-03 0.562882 0.152E-02 0.013545 0.305E-04 2679.4433 + 348 -229.388827 0.192E-03 0.562875 0.152E-02 0.013548 0.305E-04 2692.5196 + 350 -229.388817 0.192E-03 0.562782 0.152E-02 0.013546 0.304E-04 2694.7806 + 352 -229.388815 0.191E-03 0.562860 0.151E-02 0.013544 0.302E-04 2698.5924 + 354 -229.388808 0.190E-03 0.562791 0.150E-02 0.013544 0.301E-04 2700.2458 + 355 -229.388823 0.190E-03 0.562872 0.150E-02 0.013547 0.301E-04 2709.9837 + 357 -229.388817 0.189E-03 0.562848 0.149E-02 0.013545 0.300E-04 2712.4353 + 358 -229.388805 0.189E-03 0.562762 0.149E-02 0.013544 0.300E-04 2716.2013 + 360 -229.388806 0.189E-03 0.562708 0.149E-02 0.013545 0.300E-04 2725.8088 + 361 -229.388815 0.188E-03 0.562821 0.146E-02 0.013547 0.300E-04 2729.7172 + 362 -229.388821 0.187E-03 0.562896 0.146E-02 0.013547 0.299E-04 2730.7328 + 364 -229.388807 0.187E-03 0.562810 0.146E-02 0.013545 0.298E-04 2733.5365 + 365 -229.388808 0.186E-03 0.562834 0.145E-02 0.013545 0.297E-04 2744.8644 + 369 -229.388802 0.185E-03 0.562792 0.145E-02 0.013543 0.295E-04 2746.4511 + 370 -229.388823 0.186E-03 0.562953 0.145E-02 0.013546 0.296E-04 2761.0284 + 374 -229.388805 0.185E-03 0.562829 0.144E-02 0.013543 0.293E-04 2774.4109 + 378 -229.388819 0.184E-03 0.562903 0.143E-02 0.013545 0.291E-04 2777.7890 + 379 -229.388818 0.183E-03 0.562917 0.143E-02 0.013545 0.291E-04 2779.3703 + 380 -229.388826 0.183E-03 0.562981 0.143E-02 0.013546 0.290E-04 2780.5852 + 381 -229.388833 0.182E-03 0.563006 0.142E-02 0.013547 0.290E-04 2788.3850 + 383 -229.388824 0.182E-03 0.563012 0.142E-02 0.013544 0.289E-04 2792.2272 + 384 -229.388811 0.182E-03 0.562935 0.142E-02 0.013542 0.289E-04 2797.2797 + 385 -229.388876 0.181E-03 0.563586 0.141E-02 0.013549 0.287E-04 2801.5358 + 386 -229.388886 0.180E-03 0.563677 0.141E-02 0.013550 0.287E-04 2808.2309 + 387 -229.388888 0.180E-03 0.563686 0.141E-02 0.013550 0.286E-04 2811.1711 + 388 -229.388890 0.179E-03 0.563667 0.140E-02 0.013551 0.286E-04 2817.6388 + 389 -229.388887 0.179E-03 0.563653 0.140E-02 0.013550 0.285E-04 2818.7649 + 392 -229.388889 0.178E-03 0.563707 0.139E-02 0.013550 0.283E-04 2835.5809 + 396 -229.388882 0.177E-03 0.563603 0.138E-02 0.013550 0.281E-04 2837.9145 + 397 -229.388892 0.176E-03 0.563626 0.138E-02 0.013552 0.281E-04 2839.4859 + 400 -229.388887 0.175E-03 0.563561 0.137E-02 0.013552 0.280E-04 2855.7194 + 403 -229.388874 0.175E-03 0.563421 0.137E-02 0.013551 0.280E-04 2864.2917 + 406 -229.388911 0.173E-03 0.563734 0.134E-02 0.013555 0.278E-04 2870.9739 + 409 -229.388923 0.172E-03 0.563786 0.133E-02 0.013557 0.277E-04 2898.4692 + 418 -229.388945 0.169E-03 0.563954 0.131E-02 0.013560 0.273E-04 2901.5625 + 420 -229.388940 0.169E-03 0.563867 0.131E-02 0.013561 0.271E-04 2908.8669 + 421 -229.388943 0.168E-03 0.563920 0.131E-02 0.013561 0.271E-04 2929.6030 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.355689783732664E-002 + ------- + +.. >>>>> [ RES MEM : 9.373245 GB ] [ VIRT MEM : 21.462864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56688.807605 s ] [ CPU TIME: 7142630.516335 s ] <<<<< .. + +* Number of generators 10485743 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.347057 GB ] [ VIRT MEM : 21.436489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56689.069513 s ] [ CPU TIME: 7142630.778085 s ] <<<<< .. + +* Number of selectors 10485743 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.30452307 +# PT2 -0.08440054 0.00016629 +# rPT2 -0.08327164 0.00016407 +# +# E+PT2 -229.38892362 0.00016629 +# E+rPT2 -229.38779471 0.00016407 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.367322612713659E-003 + E = -229.304523074381 + Variance = 0.563835282919614 +/- 1.286897119865783E-003 + PT norm = 0.116434092246758 +/- 1.149479538786229E-004 + PT2 = -8.440054136036758E-002 +/- 1.662904115045977E-004 + rPT2 = -8.327163629437768E-002 +/- 1.640661830227975E-004 + E+PT2 = -229.388923615741 +/- 1.662904115045977E-004 + E+rPT2 = -229.387794710675 +/- 1.640661830227975E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.010064136363 + Vee = 238.538708078928 + Vecp = 0.000000000000000E+000 + T = 229.058603219847 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0895 -229.41705406 + -0.0951 -229.41569902 + -0.1006 -229.41322789 + -0.1058 -229.41264137 + -0.1118 -229.41267209 + -0.1239 -229.41297246 + -0.1579 -229.40846899 + =========== =================== + +Wall time: 15:45:01 + diff --git a/output/furan.locfci.out b/output/furan.locfci.out new file mode 100644 index 0000000..ffad697 --- /dev/null +++ b/output/furan.locfci.out @@ -0,0 +1,7345 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform furan + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/06/2021 15:38:19 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : furan + + +Task server running : tcp://10.131.12.63:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.029493 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016258 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051959 s ] [ CPU TIME: 0.272628 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097126 s ] [ CPU TIME: 6.009492 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099740 s ] [ CPU TIME: 6.344236 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102581 s ] [ CPU TIME: 6.705348 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016647 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107776 s ] [ CPU TIME: 7.355713 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016647 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127478 s ] [ CPU TIME: 9.858536 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016647 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128394 s ] [ CPU TIME: 9.975221 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139736 s ] [ CPU TIME: 11.384546 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161854 s ] [ CPU TIME: 14.175716 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.170363 s ] [ CPU TIME: 15.203572 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177332 s ] [ CPU TIME: 16.089552 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.202217 s ] [ CPU TIME: 19.245279 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.292284 s ] [ CPU TIME: 26.425022 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.295212 s ] [ CPU TIME: 26.801700 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.310364 s ] [ CPU TIME: 28.726666 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.341845 s ] [ CPU TIME: 32.725502 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.349164 s ] [ CPU TIME: 33.655879 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0737 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 64.6799888610840 MB + Number of AO integrals : 5467665 + cpu time : 227.823312000000 s + wall time : 2.14416599273682 s ( x 106.252646843450 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.109402 GB ] [ VIRT MEM : 8.890354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.250291 s ] [ CPU TIME: 235.001587 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.623272 GB ] [ VIRT MEM : 11.258938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.376755 s ] [ CPU TIME: 246.502092 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.623272 GB ] [ VIRT MEM : 11.258938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.377757 s ] [ CPU TIME: 246.632980 s ] <<<<< .. + + 27.36842 % in 1.83657789230347 s 20.5000038146973 MB + Molecular integrals provided: + Size of MO map 69.8226852416992 MB + Number of MO integrals: 4413210 + cpu time : 239.317607000000 s + wall time : 2.47399401664734 s ( x 96.7333006424623 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.345448 GB ] [ VIRT MEM : 9.210052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.723810 s ] [ CPU TIME: 474.258702 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.345448 GB ] [ VIRT MEM : 9.210052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.725586 s ] [ CPU TIME: 474.485239 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.345448 GB ] [ VIRT MEM : 9.210052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.737363 s ] [ CPU TIME: 475.981853 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.345448 GB ] [ VIRT MEM : 9.210052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.738513 s ] [ CPU TIME: 476.128434 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.348366 GB ] [ VIRT MEM : 9.213039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.742885 s ] [ CPU TIME: 476.686165 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.349110 GB ] [ VIRT MEM : 9.213039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.746387 s ] [ CPU TIME: 477.132353 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.349110 GB ] [ VIRT MEM : 9.213039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.747537 s ] [ CPU TIME: 477.278586 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.941814 GB ] [ VIRT MEM : 11.333286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.877592 s ] [ CPU TIME: 493.917917 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.941814 GB ] [ VIRT MEM : 11.333286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.878746 s ] [ CPU TIME: 494.068207 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.941814 GB ] [ VIRT MEM : 11.333286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.910541 s ] [ CPU TIME: 498.107439 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949356 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.023605 s ] [ CPU TIME: 512.317350 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949501 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.061062 s ] [ CPU TIME: 517.112691 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949501 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.061908 s ] [ CPU TIME: 517.222710 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949615 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.102308 s ] [ CPU TIME: 522.391529 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949615 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.103277 s ] [ CPU TIME: 522.515118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.949615 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.103516 s ] [ CPU TIME: 522.546217 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297632074 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.949615 GB ] [ VIRT MEM : 11.393394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.104460 s ] [ CPU TIME: 522.665662 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.954754 GB ] [ VIRT MEM : 11.401215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.147189 s ] [ CPU TIME: 528.095082 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.401348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.254278 s ] [ CPU TIME: 541.685629 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.255101 s ] [ CPU TIME: 541.788652 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.256142 s ] [ CPU TIME: 541.923507 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.256901 s ] [ CPU TIME: 542.020274 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.257622 s ] [ CPU TIME: 542.111546 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.261781 s ] [ CPU TIME: 542.640051 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.262489 s ] [ CPU TIME: 542.730668 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.360679 s ] [ CPU TIME: 555.201983 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.361439 s ] [ CPU TIME: 555.298859 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.955467 GB ] [ VIRT MEM : 11.404335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.362177 s ] [ CPU TIME: 555.392653 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003685 GB ] [ VIRT MEM : 11.486446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.386578 s ] [ CPU TIME: 558.425247 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.003685 GB ] [ VIRT MEM : 11.486446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.400611 s ] [ CPU TIME: 560.208588 s ] <<<<< .. + +* Energy of state 1 -228.6402925359999 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.890979 s ] [ CPU TIME: 622.023137 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.891986 s ] [ CPU TIME: 622.151484 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.897208 s ] [ CPU TIME: 622.814993 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.913208 s ] [ CPU TIME: 624.847582 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.003845 GB ] [ VIRT MEM : 11.486641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.913771 s ] [ CPU TIME: 624.919655 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.004066 GB ] [ VIRT MEM : 11.486736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.914984 s ] [ CPU TIME: 625.073883 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6402925359999 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.007851 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.043218 s ] [ CPU TIME: 639.439862 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.008186 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.158611 s ] [ CPU TIME: 651.670470 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.008186 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.162464 s ] [ CPU TIME: 651.670712 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.008186 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.163577 s ] [ CPU TIME: 651.670949 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.008186 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.164323 s ] [ CPU TIME: 651.671176 s ] <<<<< .. + + Overlap of perturbed states: + 0.183200512989844 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.5509245797706939E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.64029254 +# PT2 -0.65217598 0.00000000 +# rPT2 -0.55119650 0.00000000 +# +# E+PT2 -229.29246852 0.00000000 +# E+rPT2 -229.19148904 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.640292536000 + Variance = 2.49864913520799 +/- 0.000000000000000E+000 + PT norm = 0.428019290441265 +/- 0.000000000000000E+000 + PT2 = -0.652175981375678 +/- 0.000000000000000E+000 + rPT2 = -0.551196499845734 +/- 0.000000000000000E+000 + E+PT2 = -229.292468517376 +/- 0.000000000000000E+000 + E+rPT2 = -229.191489035846 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.008453 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.369591 s ] [ CPU TIME: 651.879590 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.945040202214 + Vee = 239.592091139519 + Vecp = 0.000000000000000E+000 + T = 228.604426763488 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016209 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.579849 s ] [ CPU TIME: 678.554437 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016212 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.583849 s ] [ CPU TIME: 679.061089 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016212 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.587432 s ] [ CPU TIME: 679.510929 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016212 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.759624 s ] [ CPU TIME: 701.359330 s ] <<<<< .. + +* Saved determinants 5 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.018509 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.470075 s ] [ CPU TIME: 752.436743 s ] <<<<< .. + +* Energy of state 1 -228.6715923198177 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.018711 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.751434 s ] [ CPU TIME: 788.184339 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.018711 GB ] [ VIRT MEM : 11.487240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.751814 s ] [ CPU TIME: 788.234409 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6715923198177 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.169839940327176 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5114149718923073E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.67159232 +# PT2 -0.61380433 0.00000000 +# rPT2 -0.52469087 0.00000000 +# +# E+PT2 -229.28539665 0.00000000 +# E+rPT2 -229.19628319 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.671592319818 + Variance = 2.39545102763737 +/- 0.000000000000000E+000 + PT norm = 0.412116415988463 +/- 0.000000000000000E+000 + PT2 = -0.613804331551846 +/- 0.000000000000000E+000 + rPT2 = -0.524690866154031 +/- 0.000000000000000E+000 + E+PT2 = -229.285396651370 +/- 0.000000000000000E+000 + E+rPT2 = -229.196283185972 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.977471769842 + Vee = 239.542570537968 + Vecp = 0.000000000000000E+000 + T = 228.655079148849 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5512 -229.29118553 + =========== =================== + +* Saved determinants 10 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.028057 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.522185 s ] [ CPU TIME: 907.703477 s ] <<<<< .. + +* Energy of state 1 -228.7041022826526 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.028072 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.092927 s ] [ CPU TIME: 968.422213 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.028072 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.093328 s ] [ CPU TIME: 968.475371 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7041022826526 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.158487636855917 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1084660782116531 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.70410228 +# PT2 -0.57884914 0.00000000 +# rPT2 -0.49965932 0.00000000 +# +# E+PT2 -229.28295142 0.00000000 +# E+rPT2 -229.20376160 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.704102282653 + Variance = 2.29123659518362 +/- 0.000000000000000E+000 + PT norm = 0.398105057561339 +/- 0.000000000000000E+000 + PT2 = -0.578849141728263 +/- 0.000000000000000E+000 + rPT2 = -0.499659317296845 +/- 0.000000000000000E+000 + E+PT2 = -229.282951424381 +/- 0.000000000000000E+000 + E+rPT2 = -229.203761599949 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.021919209505 + Vee = 239.500847396566 + Vecp = 0.000000000000000E+000 + T = 228.708739767079 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5247 -229.35303959 + -0.5512 -229.32194492 + =========== =================== + +* Saved determinants 20 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.030029 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.761439 s ] [ CPU TIME: 1090.319811 s ] <<<<< .. + +* Energy of state 1 -228.7370902011683 +* S^2 of state 1 0.8528251913817821E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.030048 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.156654 s ] [ CPU TIME: 1137.247141 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.030048 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.157062 s ] [ CPU TIME: 1137.298198 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7370902011683 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.143383870153435 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1653185420745878 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.73709020 +# PT2 -0.54136540 0.00000000 +# rPT2 -0.47347651 0.00000000 +# +# E+PT2 -229.27845560 0.00000000 +# E+rPT2 -229.21056671 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 8.528251913817821E-003 + E = -228.737090201168 + Variance = 2.20200055828308 +/- 0.000000000000000E+000 + PT norm = 0.378660626621564 +/- 0.000000000000000E+000 + PT2 = -0.541365401004884 +/- 0.000000000000000E+000 + rPT2 = -0.473476507003930 +/- 0.000000000000000E+000 + E+PT2 = -229.278455602173 +/- 0.000000000000000E+000 + E+rPT2 = -229.210566708172 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.041996099052 + Vee = 239.450076965458 + Vecp = 0.000000000000000E+000 + T = 228.746599169218 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4997 -229.33362679 + -0.5247 -229.34271091 + -0.5512 -229.32880662 + =========== =================== + +* Saved determinants 40 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.033894 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.994099 s ] [ CPU TIME: 1231.628726 s ] <<<<< .. + +* Energy of state 1 -228.7691209855337 +* S^2 of state 1 0.1159909131590171E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.033966 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.467654 s ] [ CPU TIME: 1290.037784 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 30 +* Number of unique alpha determinants 30 + +.. >>>>> [ RES MEM : 1.033966 GB ] [ VIRT MEM : 11.492496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.468064 s ] [ CPU TIME: 1290.089963 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7691209855337 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.133509639512968 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2191609482332464 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.76912099 +# PT2 -0.50808134 0.00000000 +# rPT2 -0.44823734 0.00000000 +# +# E+PT2 -229.27720233 0.00000000 +# E+rPT2 -229.21735832 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.159909131590171E-002 + E = -228.769120985534 + Variance = 2.09021291716262 +/- 0.000000000000000E+000 + PT norm = 0.365389709095601 +/- 0.000000000000000E+000 + PT2 = -0.508081343733071 +/- 0.000000000000000E+000 + rPT2 = -0.448237338282696 +/- 0.000000000000000E+000 + E+PT2 = -229.277202329267 +/- 0.000000000000000E+000 + E+rPT2 = -229.217358323816 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.002099451896 + Vee = 239.365002725978 + Vecp = 0.000000000000000E+000 + T = 228.759745977177 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4735 -229.33797465 + -0.4997 -229.33582620 + -0.5247 -229.34029498 + -0.5512 -229.33206708 + =========== =================== + +* Saved determinants 80 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.038315 GB ] [ VIRT MEM : 11.650742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.870796 s ] [ CPU TIME: 1448.793017 s ] <<<<< .. + +* Energy of state 1 -228.8067878537368 +* S^2 of state 1 0.6685670040835150E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.038532 GB ] [ VIRT MEM : 11.650742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.129779 s ] [ CPU TIME: 1481.624098 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 46 +* Number of unique alpha determinants 47 + +.. >>>>> [ RES MEM : 1.038532 GB ] [ VIRT MEM : 11.650742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.130243 s ] [ CPU TIME: 1481.683965 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8067878537368 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.121276281416366 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2808957695417301 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.80678785 +# PT2 -0.46925766 0.00000000 +# rPT2 -0.41850315 0.00000000 +# +# E+PT2 -229.27604551 0.00000000 +# E+rPT2 -229.22529100 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 6.685670040835150E-003 + E = -228.806787853737 + Variance = 1.96204669845319 +/- 0.000000000000000E+000 + PT norm = 0.348247442799464 +/- 0.000000000000000E+000 + PT2 = -0.469257656742442 +/- 0.000000000000000E+000 + rPT2 = -0.418503150846719 +/- 0.000000000000000E+000 + E+PT2 = -229.276045510479 +/- 0.000000000000000E+000 + E+rPT2 = -229.225291004583 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.019667610280 + Vee = 239.306876702556 + Vecp = 0.000000000000000E+000 + T = 228.797773290779 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4482 -229.33694201 + -0.4735 -229.33738124 + -0.4997 -229.33644192 + -0.5247 -229.33898441 + -0.5512 -229.33386877 + =========== =================== + +* Saved determinants 160 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.045574 GB ] [ VIRT MEM : 11.828629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.986564 s ] [ CPU TIME: 1583.995140 s ] <<<<< .. + +* Energy of state 1 -228.8515139319604 +* S^2 of state 1 0.8038667809175481E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.045738 GB ] [ VIRT MEM : 11.828629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.716519 s ] [ CPU TIME: 1646.002196 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 89 +* Number of unique alpha determinants 88 + +.. >>>>> [ RES MEM : 1.045773 GB ] [ VIRT MEM : 11.828629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.717095 s ] [ CPU TIME: 1646.075965 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8515139319604 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.107144232188661 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3521192178109318 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.85151393 +# PT2 -0.42412427 0.00000000 +# rPT2 -0.38307951 0.00000000 +# +# E+PT2 -229.27563820 0.00000000 +# E+rPT2 -229.23459344 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 8.038667809175481E-003 + E = -228.851513931960 + Variance = 1.81694524952193 +/- 0.000000000000000E+000 + PT norm = 0.327328935764410 +/- 0.000000000000000E+000 + PT2 = -0.424124272065945 +/- 0.000000000000000E+000 + rPT2 = -0.383079511896579 +/- 0.000000000000000E+000 + E+PT2 = -229.275638204026 +/- 0.000000000000000E+000 + E+rPT2 = -229.234593443857 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.030617102912 + Vee = 239.240421607045 + Vecp = 0.000000000000000E+000 + T = 228.830451800700 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4185 -229.33519220 + -0.4482 -229.33592056 + -0.4735 -229.33645606 + -0.4997 -229.33617137 + -0.5247 -229.33781861 + -0.5512 -229.33465555 + =========== =================== + +* Saved determinants 320 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.055359 GB ] [ VIRT MEM : 12.047550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.300087 s ] [ CPU TIME: 1800.606685 s ] <<<<< .. + +* Energy of state 1 -228.8996988378086 +* S^2 of state 1 0.1574173019606676E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.055359 GB ] [ VIRT MEM : 12.047550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.730957 s ] [ CPU TIME: 1855.171259 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 136 +* Number of unique alpha determinants 136 + +.. >>>>> [ RES MEM : 1.055359 GB ] [ VIRT MEM : 12.047550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.731763 s ] [ CPU TIME: 1855.275140 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8996988378086 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 9.194540591435772E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4266891368003968 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.89969884 +# PT2 -0.37616143 0.00000000 +# rPT2 -0.34448740 0.00000000 +# +# E+PT2 -229.27586027 0.00000000 +# E+rPT2 -229.24418623 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.574173019606676E-002 + E = -228.899698837809 + Variance = 1.66832397515575 +/- 0.000000000000000E+000 + PT norm = 0.303225008721836 +/- 0.000000000000000E+000 + PT2 = -0.376161429671030 +/- 0.000000000000000E+000 + rPT2 = -0.344487396195458 +/- 0.000000000000000E+000 + E+PT2 = -229.275860267480 +/- 0.000000000000000E+000 + E+rPT2 = -229.244186234004 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.059466268504 + Vee = 239.178528971766 + Vecp = 0.000000000000000E+000 + T = 228.873008695722 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3831 -229.32981500 + -0.4185 -229.33217750 + -0.4482 -229.33349679 + -0.4735 -229.33437824 + -0.4997 -229.33463962 + -0.5247 -229.33598957 + -0.5512 -229.33415108 + =========== =================== + +* Saved determinants 640 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.073669 GB ] [ VIRT MEM : 12.595039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.738825 s ] [ CPU TIME: 2128.611219 s ] <<<<< .. + +* Energy of state 1 -228.9578674294866 +* S^2 of state 1 0.1610369722499610E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.073669 GB ] [ VIRT MEM : 12.595039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.026356 s ] [ CPU TIME: 2231.650768 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 200 +* Number of unique alpha determinants 200 + +.. >>>>> [ RES MEM : 1.073769 GB ] [ VIRT MEM : 12.595039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.027126 s ] [ CPU TIME: 2231.750177 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9578674294866 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 7.631877539037399E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5123949896274154 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.95786743 +# PT2 -0.32218150 0.00000000 +# rPT2 -0.29933650 0.00000000 +# +# E+PT2 -229.28004893 0.00000000 +# E+rPT2 -229.25720393 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.610369722499610E-002 + E = -228.957867429487 + Variance = 1.48417507384557 +/- 0.000000000000000E+000 + PT norm = 0.276258529986630 +/- 0.000000000000000E+000 + PT2 = -0.322181495820392 +/- 0.000000000000000E+000 + rPT2 = -0.299336500660353 +/- 0.000000000000000E+000 + E+PT2 = -229.280048925307 +/- 0.000000000000000E+000 + E+rPT2 = -229.257203930147 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.069303177269 + Vee = 239.097084932396 + Vecp = 0.000000000000000E+000 + T = 228.906121052179 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3445 -229.34350724 + -0.3831 -229.33792480 + -0.4185 -229.33655521 + -0.4482 -229.33625152 + -0.4735 -229.33626603 + -0.4997 -229.33611913 + -0.5247 -229.33678914 + =========== =================== + +* Number of unique alpha determinants 333 +* Number of unique beta determinants 333 +* Saved determinants 1280 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.046627 s ] [ CPU TIME: 2530.148572 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.048255 s ] [ CPU TIME: 2530.342103 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.077544 s ] [ CPU TIME: 2534.063744 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.078389 s ] [ CPU TIME: 2534.171816 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.082388 s ] [ CPU TIME: 2534.679764 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.085304 GB ] [ VIRT MEM : 12.626316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.082633 s ] [ CPU TIME: 2534.711725 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3684364259243011E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.9578674295 0.016104 0.145E-01 + 1 -229.0162828832 0.016393 0.221E-03 + 2 -229.0171397396 0.016813 0.100E-04 + 3 -229.0171817321 0.016953 0.417E-06 + 4 -229.0171832948 0.016968 0.214E-07 + 5 -229.0171833831 0.016968 0.104E-08 + 6 -229.0171833879 0.016967 0.509E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.086838 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.107229 s ] [ CPU TIME: 2537.847008 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.086838 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.107484 s ] [ CPU TIME: 2537.881122 s ] <<<<< .. + +* Energy of state 1 -229.0171833879328 +* S^2 of state 1 0.1696722520326081E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.086849 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.670240 s ] [ CPU TIME: 2599.503044 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.086849 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.677116 s ] [ CPU TIME: 2600.378318 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.0171833879328 + +.. >>>>> [ RES MEM : 1.086853 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.679613 s ] [ CPU TIME: 2600.700110 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + +.. >>>>> [ RES MEM : 1.086853 GB ] [ VIRT MEM : 12.627373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.685842 s ] [ CPU TIME: 2601.493506 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3234620243310928E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.286275 0.332E-04 1.297264 0.319E-02 0.061509 0.416E-04 1.0854 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.150902124241342E-002 + ------- + +.. >>>>> [ RES MEM : 1.109650 GB ] [ VIRT MEM : 12.643074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.081784 s ] [ CPU TIME: 2776.049098 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.109650 GB ] [ VIRT MEM : 12.643074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.088722 s ] [ CPU TIME: 2776.943932 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5959946614613270 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.01718339 +# PT2 -0.26902336 0.00005269 +# rPT2 -0.25343483 0.00004964 +# +# E+PT2 -229.28620674 0.00005269 +# E+rPT2 -229.27061822 0.00004964 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.696722520326081E-002 + E = -229.017183387933 + Variance = 1.29631149144259 +/- 7.643987605651745E-004 + PT norm = 0.248010123265994 +/- 1.042828701887170E-005 + PT2 = -0.269023356018187 +/- 5.269224073017329E-005 + rPT2 = -0.253434827810805 +/- 4.963899474778003E-005 + E+PT2 = -229.286206743951 +/- 5.269224073017329E-005 + E+rPT2 = -229.270618215744 +/- 4.963899474778003E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.085992536642 + Vee = 239.017029412663 + Vecp = 0.000000000000000E+000 + T = 228.943549972838 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2993 -229.34468190 + -0.3445 -229.34416057 + -0.3831 -229.34106536 + -0.4185 -229.33952753 + -0.4482 -229.33878772 + -0.4735 -229.33841968 + -0.4997 -229.33803828 + =========== =================== + +* Number of unique alpha determinants 600 +* Number of unique beta determinants 599 +* Saved determinants 2560 + +.. >>>>> [ RES MEM : 1.110516 GB ] [ VIRT MEM : 12.643074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.925076 s ] [ CPU TIME: 2864.095428 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6878737360239029E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.0171833879 0.016967 0.140E-01 + 1 -229.0708794731 0.015835 0.265E-03 + 2 -229.0718934009 0.016071 0.255E-04 + 3 -229.0719625050 0.015936 0.139E-05 + 4 -229.0719677330 0.015891 0.827E-07 + 5 -229.0719680523 0.015884 0.430E-08 + 6 -229.0719680700 0.015881 0.298E-09 + 7 -229.0719680713 0.015881 0.175E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.112122 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.000269 s ] [ CPU TIME: 2873.669162 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.112122 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.000529 s ] [ CPU TIME: 2873.704447 s ] <<<<< .. + +* Energy of state 1 -229.0719680712826 +* S^2 of state 1 0.1588075092207331E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.112125 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.789631 s ] [ CPU TIME: 2945.404371 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 63 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.112125 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.795433 s ] [ CPU TIME: 2946.144755 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.0719680712826 + +.. >>>>> [ RES MEM : 1.112144 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.797437 s ] [ CPU TIME: 2946.401669 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 63 + +.. >>>>> [ RES MEM : 1.112144 GB ] [ VIRT MEM : 12.644299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.802334 s ] [ CPU TIME: 2947.026546 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5690025240182876E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.296652 0.569E-03 1.152110 0.439E-02 0.048609 0.836E-04 1.9017 + 63 -229.296706 0.296E-04 1.154736 0.310E-03 0.048581 0.366E-05 2.9167 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.858132198640449E-002 + ------- + +.. >>>>> [ RES MEM : 1.166805 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.005292 s ] [ CPU TIME: 3352.728400 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 63 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.166805 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.010466 s ] [ CPU TIME: 3353.391034 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6666713621062577 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.07196807 +# PT2 -0.22473532 0.00001554 +# rPT2 -0.21432322 0.00001482 +# +# E+PT2 -229.29670340 0.00001554 +# E+rPT2 -229.28629129 0.00001482 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.588075092207331E-002 + E = -229.071968071283 + Variance = 1.15467853173099 +/- 1.723332346328665E-004 + PT norm = 0.220411710184383 +/- 4.533427685711536E-006 + PT2 = -0.224735324948658 +/- 1.554404212124983E-005 + rPT2 = -0.214323219607732 +/- 1.482387850644108E-005 + E+PT2 = -229.296703396231 +/- 1.554404212124983E-005 + E+rPT2 = -229.286291290890 +/- 1.482387850644108E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.103281029508 + Vee = 238.949943379866 + Vecp = 0.000000000000000E+000 + T = 228.973139815153 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2534 -229.37217638 + -0.2993 -229.35849234 + -0.3445 -229.35330557 + -0.3831 -229.34909621 + -0.4185 -229.34652200 + -0.4482 -229.34495023 + -0.4735 -229.34393692 + =========== =================== + +* Number of unique alpha determinants 1070 +* Number of unique beta determinants 1069 +* Saved determinants 5120 + +.. >>>>> [ RES MEM : 1.169353 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.550381 s ] [ CPU TIME: 3472.062591 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1293155178427696E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.0719680713 0.015881 0.133E-01 + 1 -229.1257079458 0.013150 0.317E-03 + 2 -229.1268685431 0.013363 0.379E-04 + 3 -229.1269507659 0.013231 0.178E-05 + 4 -229.1269574910 0.013203 0.197E-06 + 5 -229.1269582368 0.013211 0.179E-07 + 6 -229.1269583075 0.013216 0.149E-08 + 7 -229.1269583133 0.013218 0.101E-09 + 8 -229.1269583138 0.013218 0.699E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.174419 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.634272 s ] [ CPU TIME: 3482.758221 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.174419 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.634537 s ] [ CPU TIME: 3482.795877 s ] <<<<< .. + +* Energy of state 1 -229.1269583137562 +* S^2 of state 1 0.1321845066267527E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.174656 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.071705 s ] [ CPU TIME: 3536.362936 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.174755 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.076693 s ] [ CPU TIME: 3537.000199 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.1269583137562 + +.. >>>>> [ RES MEM : 1.174870 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.079207 s ] [ CPU TIME: 3537.321103 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + +.. >>>>> [ RES MEM : 1.174870 GB ] [ VIRT MEM : 12.710781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.082635 s ] [ CPU TIME: 3537.758963 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1060079947113991 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.310047 0.144E-03 1.020742 0.416E-02 0.036706 0.316E-04 3.5591 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.674706924299694E-002 + ------- + +.. >>>>> [ RES MEM : 1.292854 GB ] [ VIRT MEM : 12.828228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.006594 s ] [ CPU TIME: 4036.676373 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.292854 GB ] [ VIRT MEM : 12.828228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.010717 s ] [ CPU TIME: 4037.205287 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7322513358646658 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.12695831 +# PT2 -0.18334426 0.00007479 +# rPT2 -0.17684570 0.00007214 +# +# E+PT2 -229.31030258 0.00007479 +# E+rPT2 -229.30380401 0.00007214 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.321845066267527E-002 + E = -229.126958313756 + Variance = 1.02213344687037 +/- 7.562345761446817E-004 + PT norm = 0.191695250966207 +/- 2.234212646117995E-005 + PT2 = -0.183344261800842 +/- 7.479491588369361E-005 + rPT2 = -0.176845700595725 +/- 7.214384115723300E-005 + E+PT2 = -229.310302575557 +/- 7.479491588369361E-005 + E+rPT2 = -229.303804014352 +/- 7.214384115723300E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.120795107756 + Vee = 238.883857786269 + Vecp = 0.000000000000000E+000 + T = 229.001749244524 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2143 -229.38644155 + -0.2534 -229.37995519 + -0.2993 -229.36926083 + -0.3445 -229.36289360 + -0.3831 -229.35806944 + -0.4185 -229.35480295 + -0.4482 -229.35260548 + =========== =================== + +* Number of unique alpha determinants 2027 +* Number of unique beta determinants 2025 +* Saved determinants 10240 + +.. >>>>> [ RES MEM : 1.295094 GB ] [ VIRT MEM : 12.828228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.032183 s ] [ CPU TIME: 4158.495749 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2512641251087189E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.1269583138 0.013218 0.109E-01 + 1 -229.1728617267 0.010497 0.275E-03 + 2 -229.1738982781 0.010831 0.375E-04 + 3 -229.1739788983 0.010839 0.447E-05 + 4 -229.1739898664 0.010886 0.316E-06 + 5 -229.1739911212 0.010908 0.309E-07 + 6 -229.1739912443 0.010913 0.319E-08 + 7 -229.1739912572 0.010913 0.335E-09 + 8 -229.1739912587 0.010913 0.315E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.304775 GB ] [ VIRT MEM : 12.838017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.127393 s ] [ CPU TIME: 4170.673879 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.301769 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.128150 s ] [ CPU TIME: 4170.773971 s ] <<<<< .. + +* Energy of state 1 -229.1739912586514 +* S^2 of state 1 0.1091335133735263E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.301769 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.247928 s ] [ CPU TIME: 4255.482202 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 91 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.301857 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.253585 s ] [ CPU TIME: 4256.205974 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -229.1739912586514 + +.. >>>>> [ RES MEM : 1.302822 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.258310 s ] [ CPU TIME: 4256.810611 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 91 + +.. >>>>> [ RES MEM : 1.302822 GB ] [ VIRT MEM : 12.833122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.260530 s ] [ CPU TIME: 4257.094437 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10520 +* Number of fragmented tasks 280 +* Number of threads for PT2 128 +* Memory (Gb) 0.2042892009019852 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.321921 0.200E-03 0.894268 0.467E-02 0.027358 0.432E-04 3.6893 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.740158132690762E-002 + ------- + +.. >>>>> [ RES MEM : 1.555157 GB ] [ VIRT MEM : 13.070923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.487504 s ] [ CPU TIME: 4792.223217 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 91 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.555157 GB ] [ VIRT MEM : 13.070923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.489667 s ] [ CPU TIME: 4792.503663 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7857721031445354 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.17399126 +# PT2 -0.14864534 0.00016874 +# rPT2 -0.14468085 0.00016424 +# +# E+PT2 -229.32263660 0.00016874 +# E+rPT2 -229.31867211 0.00016424 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.091335133735263E-002 + E = -229.173991258651 + Variance = 0.903559731851562 +/- 1.889660907281128E-003 + PT norm = 0.165534230076162 +/- 5.300248346828534E-005 + PT2 = -0.148645337404748 +/- 1.687437230683173E-004 + rPT2 = -0.144680853238293 +/- 1.642431996750304E-004 + E+PT2 = -229.322636596056 +/- 1.687437230683173E-004 + E+rPT2 = -229.318672111890 +/- 1.642431996750304E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.115812241201 + Vee = 238.818010986008 + Vecp = 0.000000000000000E+000 + T = 229.015580233335 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1768 -229.38555037 + -0.2143 -229.38598316 + -0.2534 -229.38244902 + -0.2993 -229.37489060 + -0.3445 -229.36920766 + -0.3831 -229.36465362 + -0.4185 -229.36133691 + =========== =================== + +* Number of unique alpha determinants 3873 +* Number of unique beta determinants 3869 +* Saved determinants 20480 + +.. >>>>> [ RES MEM : 1.557972 GB ] [ VIRT MEM : 13.070923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.968543 s ] [ CPU TIME: 5004.657567 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4915920644998550E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.1739912587 0.010913 0.856E-02 + 1 -229.2115866957 0.006786 0.291E-03 + 2 -229.2125863305 0.006848 0.523E-04 + 3 -229.2126798581 0.006754 0.327E-05 + 4 -229.2126915535 0.006705 0.317E-06 + 5 -229.2126929472 0.006687 0.416E-07 + 6 -229.2126931260 0.006680 0.548E-08 + 7 -229.2126931496 0.006677 0.718E-09 + 8 -229.2126931527 0.006676 0.804E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.575550 GB ] [ VIRT MEM : 13.097309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.197385 s ] [ CPU TIME: 5033.931049 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.566376 GB ] [ VIRT MEM : 13.081669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.198954 s ] [ CPU TIME: 5034.135435 s ] <<<<< .. + +* Energy of state 1 -229.2126931527309 +* S^2 of state 1 0.6676307462241972E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.566376 GB ] [ VIRT MEM : 13.081669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.341078 s ] [ CPU TIME: 5142.729603 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.566376 GB ] [ VIRT MEM : 13.081669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.346853 s ] [ CPU TIME: 5143.326891 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -229.2126931527309 + +.. >>>>> [ RES MEM : 1.558254 GB ] [ VIRT MEM : 13.074657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.352421 s ] [ CPU TIME: 5144.040470 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.554558 GB ] [ VIRT MEM : 13.070923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.353974 s ] [ CPU TIME: 5144.240360 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21152 +* Number of fragmented tasks 336 +* Number of threads for PT2 128 +* Memory (Gb) 0.4007848486304283 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.333897 0.318E-03 0.799360 0.247E-02 0.020409 0.119E-03 5.0738 + 24 -229.334479 0.120E-03 0.806562 0.126E-02 0.020451 0.154E-04 6.3140 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.045159484743062E-002 + ------- + +.. >>>>> [ RES MEM : 2.002228 GB ] [ VIRT MEM : 13.521103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.397518 s ] [ CPU TIME: 6040.869792 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.002228 GB ] [ VIRT MEM : 13.521103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.399460 s ] [ CPU TIME: 6041.120975 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8267172702728011 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.21269315 +# PT2 -0.12178487 0.00010266 +# rPT2 -0.11934409 0.00010060 +# +# E+PT2 -229.33447802 0.00010266 +# E+rPT2 -229.33203724 0.00010060 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 6.676307462241972E-003 + E = -229.212693152731 + Variance = 0.806516795278079 +/- 1.151966946864573E-003 + PT norm = 0.143009072605309 +/- 4.512340986952730E-005 + PT2 = -0.121784867566683 +/- 1.026579096738889E-004 + rPT2 = -0.119344090578731 +/- 1.006004696276039E-004 + E+PT2 = -229.334478020298 +/- 1.026579096738889E-004 + E+rPT2 = -229.332037243310 +/- 1.006004696276039E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.082484838243 + Vee = 238.745355100831 + Vecp = 0.000000000000000E+000 + T = 229.016206821474 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1447 -229.39499120 + -0.1768 -229.39014056 + -0.2143 -229.38860206 + -0.2534 -229.38550071 + -0.2993 -229.37944078 + -0.3445 -229.37436357 + -0.3831 -229.37014386 + =========== =================== + +* Number of unique alpha determinants 7447 +* Number of unique beta determinants 7446 +* Saved determinants 40960 + +.. >>>>> [ RES MEM : 2.003349 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.874903 s ] [ CPU TIME: 6205.862665 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9660542011260986E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2126931527 0.006676 0.597E-02 + 1 -229.2408147988 0.004493 0.260E-03 + 2 -229.2415178065 0.004588 0.549E-04 + 3 -229.2416003389 0.004591 0.264E-05 + 4 -229.2416102487 0.004585 0.284E-06 + 5 -229.2416114241 0.004584 0.339E-07 + 6 -229.2416115686 0.004583 0.475E-08 + 7 -229.2416115899 0.004582 0.723E-09 + 8 -229.2416115931 0.004582 0.999E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.037666 GB ] [ VIRT MEM : 13.575706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.411219 s ] [ CPU TIME: 6274.485523 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.019451 GB ] [ VIRT MEM : 13.543472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.413694 s ] [ CPU TIME: 6274.805014 s ] <<<<< .. + +* Energy of state 1 -229.2416115931237 +* S^2 of state 1 0.4581882327307810E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.998062 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.949619 s ] [ CPU TIME: 6405.784960 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.999939 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.963413 s ] [ CPU TIME: 6407.552077 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -229.2416115931237 + +.. >>>>> [ RES MEM : 2.001095 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.973983 s ] [ CPU TIME: 6408.903540 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.001095 GB ] [ VIRT MEM : 13.521984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.975288 s ] [ CPU TIME: 6409.072445 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 46675 +* Number of fragmented tasks 4722 +* Number of threads for PT2 128 +* Memory (Gb) 0.7937756076455116 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.343293 0.954E-03 0.721775 0.943E-02 0.015667 0.101E-03 5.8585 + 15 -229.343680 0.349E-03 0.724491 0.396E-02 0.015733 0.383E-04 6.9973 + 20 -229.344008 0.329E-03 0.729031 0.377E-02 0.015749 0.365E-04 8.2090 + 27 -229.343964 0.256E-03 0.729183 0.297E-02 0.015734 0.324E-04 9.4617 + 32 -229.344045 0.181E-03 0.728419 0.196E-02 0.015763 0.221E-04 10.7903 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.576898950951548E-002 + ------- + +.. >>>>> [ RES MEM : 2.669674 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.398338 s ] [ CPU TIME: 7864.099182 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.669674 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.399690 s ] [ CPU TIME: 7864.274398 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8557269712464907 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.24161159 +# PT2 -0.10246208 0.00015596 +# rPT2 -0.10087144 0.00015354 +# +# E+PT2 -229.34407367 0.00015596 +# E+rPT2 -229.34248303 0.00015354 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.581882327307810E-003 + E = -229.241611593124 + Variance = 0.728513264441493 +/- 1.745338472258955E-003 + PT norm = 0.125574637206386 +/- 8.045065577182647E-005 + PT2 = -0.102462080237717 +/- 1.559626834172733E-004 + rPT2 = -0.100871439565401 +/- 1.535414892834866E-004 + E+PT2 = -229.344073673361 +/- 1.559626834172733E-004 + E+rPT2 = -229.342483032689 +/- 1.535414892834866E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.096977902823 + Vee = 238.709947581609 + Vecp = 0.000000000000000E+000 + T = 229.037188964883 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1193 -229.39952313 + -0.1447 -229.39705589 + -0.1768 -229.39308288 + -0.2143 -229.39103395 + -0.2534 -229.38815336 + -0.2993 -229.38299936 + -0.3445 -229.37843044 + =========== =================== + +* Number of unique alpha determinants 13990 +* Number of unique beta determinants 13989 +* Saved determinants 81920 + +.. >>>>> [ RES MEM : 2.669468 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.088801 s ] [ CPU TIME: 8022.673940 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1883222423493862 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2416115931 0.004582 0.409E-02 + 1 -229.2628174367 0.003337 0.247E-03 + 2 -229.2633983527 0.003437 0.475E-04 + 3 -229.2634765429 0.003450 0.316E-05 + 4 -229.2634878253 0.003446 0.339E-06 + 5 -229.2634893584 0.003447 0.445E-07 + 6 -229.2634895593 0.003448 0.673E-08 + 7 -229.2634895903 0.003447 0.112E-08 + 8 -229.2634895954 0.003447 0.186E-09 + 9 -229.2634895962 0.003447 0.303E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.771832 GB ] [ VIRT MEM : 14.283543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.722844 s ] [ CPU TIME: 8230.877780 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.731579 GB ] [ VIRT MEM : 14.219082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.727634 s ] [ CPU TIME: 8231.493597 s ] <<<<< .. + +* Energy of state 1 -229.2634895962358 +* S^2 of state 1 0.3446880683353465E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.691380 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.352063 s ] [ CPU TIME: 8352.931972 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.691380 GB ] [ VIRT MEM : 14.176109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.366905 s ] [ CPU TIME: 8354.834329 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -229.2634895962358 + +.. >>>>> [ RES MEM : 2.707878 GB ] [ VIRT MEM : 14.189632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.383930 s ] [ CPU TIME: 8357.000129 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.707878 GB ] [ VIRT MEM : 14.189632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.385405 s ] [ CPU TIME: 8357.191602 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 95536 +* Number of fragmented tasks 5764 +* Number of threads for PT2 128 +* Memory (Gb) 1.579757125675678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.351985 0.138E-02 0.659922 0.159E-01 0.012739 0.133E-03 7.4911 + 4 -229.351614 0.112E-02 0.657829 0.121E-01 0.012678 0.111E-03 8.9988 + 5 -229.352120 0.970E-03 0.662731 0.102E-01 0.012734 0.103E-03 10.6834 + 6 -229.352036 0.818E-03 0.662390 0.855E-02 0.012723 0.843E-04 12.1456 + 7 -229.351640 0.800E-03 0.658545 0.821E-02 0.012680 0.838E-04 13.2696 + 8 -229.351828 0.699E-03 0.660478 0.724E-02 0.012701 0.730E-04 14.6884 + 9 -229.352019 0.650E-03 0.661203 0.650E-02 0.012737 0.742E-04 15.8835 + 11 -229.352029 0.662E-03 0.660987 0.678E-02 0.012740 0.683E-04 16.9403 + 13 -229.351730 0.572E-03 0.657537 0.626E-02 0.012718 0.543E-04 18.4751 + 15 -229.351819 0.485E-03 0.659038 0.524E-02 0.012718 0.472E-04 20.1817 + 18 -229.351965 0.441E-03 0.660504 0.489E-02 0.012732 0.415E-04 21.6004 + 20 -229.351982 0.431E-03 0.661593 0.492E-02 0.012722 0.403E-04 23.6052 + 23 -229.351909 0.389E-03 0.661630 0.440E-02 0.012703 0.365E-04 24.9692 + 25 -229.351847 0.349E-03 0.660941 0.389E-02 0.012698 0.339E-04 26.1171 + 27 -229.351744 0.339E-03 0.659758 0.373E-02 0.012690 0.332E-04 27.4997 + 29 -229.351761 0.263E-03 0.659460 0.289E-02 0.012699 0.271E-04 29.1970 + 31 -229.351801 0.236E-03 0.659852 0.260E-02 0.012703 0.251E-04 30.4424 + 33 -229.351832 0.223E-03 0.659986 0.244E-02 0.012709 0.240E-04 31.7933 + 35 -229.351737 0.225E-03 0.658927 0.249E-02 0.012701 0.231E-04 33.0674 + 37 -229.351696 0.203E-03 0.658688 0.222E-02 0.012694 0.222E-04 34.1341 + 41 -229.351725 0.174E-03 0.659042 0.192E-02 0.012697 0.192E-04 35.6555 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.270087413701814E-002 + ------- + +.. >>>>> [ RES MEM : 3.923725 GB ] [ VIRT MEM : 15.407135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.959233 s ] [ CPU TIME: 13027.608411 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.923725 GB ] [ VIRT MEM : 15.407135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.961474 s ] [ CPU TIME: 13027.897904 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8767585535632016 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.26348960 +# PT2 -0.08828230 0.00017670 +# rPT2 -0.08717510 0.00017449 +# +# E+PT2 -229.35177189 0.00017670 +# E+rPT2 -229.35066469 0.00017449 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.446880683353465E-003 + E = -229.263489596236 + Variance = 0.659552086598130 +/- 1.943515324574318E-003 + PT norm = 0.112698154984978 +/- 8.530127922988936E-005 + PT2 = -8.828229833049325E-002 +/- 1.767013791045808E-004 + rPT2 = -8.717509837811070E-002 +/- 1.744852637311668E-004 + E+PT2 = -229.351771894566 +/- 1.767013791045808E-004 + E+rPT2 = -229.350664694614 +/- 1.744852637311668E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.089271608596 + Vee = 238.662722442365 + Vecp = 0.000000000000000E+000 + T = 229.054829806788 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1009 -229.40273971 + -0.1193 -229.40098133 + -0.1447 -229.39870632 + -0.1768 -229.39525190 + -0.2143 -229.39306745 + -0.2534 -229.39036077 + -0.2993 -229.38582380 + =========== =================== + +* Number of unique alpha determinants 25117 +* Number of unique beta determinants 25117 +* Saved determinants 163840 + +.. >>>>> [ RES MEM : 3.901520 GB ] [ VIRT MEM : 15.392578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.209908 s ] [ CPU TIME: 13343.465437 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3614732250571251 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2634895962 0.003447 0.286E-02 + 1 -229.2798970807 0.002678 0.248E-03 + 2 -229.2803566847 0.002765 0.393E-04 + 3 -229.2804317597 0.002788 0.317E-05 + 4 -229.2804444592 0.002787 0.436E-06 + 5 -229.2804466985 0.002789 0.726E-07 + 6 -229.2804470540 0.002790 0.115E-07 + 7 -229.2804471091 0.002790 0.188E-08 + 8 -229.2804471174 0.002790 0.301E-09 + 9 -229.2804471187 0.002790 0.487E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.901405 GB ] [ VIRT MEM : 15.446281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.495324 s ] [ CPU TIME: 14020.456726 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.742756 GB ] [ VIRT MEM : 15.231426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.512519 s ] [ CPU TIME: 14022.676549 s ] <<<<< .. + +* Energy of state 1 -229.2804471187471 +* S^2 of state 1 0.2789817816647982E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.735069 GB ] [ VIRT MEM : 15.227516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.729759 s ] [ CPU TIME: 14154.904036 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.727432 GB ] [ VIRT MEM : 15.216709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.794388 s ] [ CPU TIME: 14163.175071 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -229.2804471187471 + +.. >>>>> [ RES MEM : 3.745369 GB ] [ VIRT MEM : 15.234291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.858469 s ] [ CPU TIME: 14171.378675 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.745590 GB ] [ VIRT MEM : 15.234291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.861572 s ] [ CPU TIME: 14171.776724 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 188436 +* Number of fragmented tasks 6643 +* Number of threads for PT2 128 +* Memory (Gb) 3.151720161736011 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.359958 0.239E-02 0.623723 0.257E-01 0.010772 0.229E-03 18.7648 + 4 -229.360342 0.162E-02 0.623182 0.174E-01 0.010872 0.183E-03 22.6878 + 5 -229.360081 0.123E-02 0.621892 0.130E-01 0.010821 0.144E-03 26.9221 + 6 -229.360015 0.103E-02 0.619601 0.112E-01 0.010837 0.119E-03 30.1197 + 7 -229.359617 0.975E-03 0.613591 0.113E-01 0.010824 0.103E-03 32.8541 + 8 -229.359192 0.969E-03 0.610759 0.104E-01 0.010762 0.109E-03 36.3891 + 9 -229.359185 0.846E-03 0.609078 0.870E-02 0.010782 0.102E-03 39.4355 + 11 -229.358965 0.668E-03 0.606125 0.722E-02 0.010765 0.763E-04 41.3808 + 12 -229.358788 0.587E-03 0.604226 0.655E-02 0.010752 0.656E-04 43.5989 + 13 -229.358539 0.561E-03 0.602264 0.608E-02 0.010720 0.667E-04 45.0664 + 14 -229.358542 0.519E-03 0.602679 0.564E-02 0.010715 0.619E-04 47.0268 + 15 -229.358729 0.519E-03 0.604327 0.550E-02 0.010738 0.621E-04 48.8992 + 17 -229.358814 0.484E-03 0.605019 0.492E-02 0.010749 0.602E-04 50.1365 + 18 -229.358764 0.472E-03 0.604626 0.467E-02 0.010743 0.617E-04 51.8222 + 19 -229.358627 0.467E-03 0.604346 0.442E-02 0.010714 0.654E-04 54.4683 + 20 -229.358612 0.450E-03 0.604931 0.433E-02 0.010703 0.607E-04 56.6745 + 22 -229.358620 0.434E-03 0.605314 0.407E-02 0.010700 0.591E-04 58.4901 + 23 -229.358527 0.425E-03 0.605167 0.389E-02 0.010679 0.601E-04 59.5976 + 24 -229.358626 0.417E-03 0.605687 0.378E-02 0.010696 0.576E-04 60.8451 + 25 -229.358611 0.401E-03 0.605572 0.363E-02 0.010694 0.552E-04 61.8896 + 27 -229.358567 0.388E-03 0.606005 0.356E-02 0.010677 0.527E-04 65.1323 + 28 -229.358501 0.380E-03 0.605618 0.345E-02 0.010667 0.518E-04 66.9825 + 29 -229.358603 0.365E-03 0.606253 0.338E-02 0.010683 0.486E-04 68.8591 + 30 -229.358517 0.363E-03 0.605646 0.320E-02 0.010670 0.492E-04 70.6691 + 32 -229.358484 0.341E-03 0.605113 0.307E-02 0.010669 0.452E-04 73.0464 + 33 -229.358468 0.326E-03 0.605029 0.300E-02 0.010666 0.426E-04 74.0504 + 34 -229.358404 0.323E-03 0.604542 0.295E-02 0.010657 0.423E-04 75.6923 + 35 -229.358349 0.312E-03 0.603995 0.291E-02 0.010652 0.405E-04 77.0346 + 37 -229.358297 0.296E-03 0.603332 0.272E-02 0.010648 0.385E-04 78.3332 + 39 -229.358304 0.277E-03 0.603065 0.255E-02 0.010654 0.364E-04 80.1034 + 41 -229.358355 0.266E-03 0.603622 0.246E-02 0.010659 0.348E-04 81.8709 + 42 -229.358378 0.261E-03 0.603775 0.241E-02 0.010662 0.341E-04 83.3373 + 43 -229.358397 0.249E-03 0.603831 0.234E-02 0.010665 0.317E-04 84.7932 + 45 -229.358394 0.234E-03 0.603923 0.224E-02 0.010664 0.292E-04 86.1885 + 47 -229.358367 0.224E-03 0.604059 0.215E-02 0.010657 0.285E-04 87.7897 + 49 -229.358363 0.194E-03 0.604261 0.198E-02 0.010653 0.231E-04 88.9560 + 50 -229.358402 0.194E-03 0.604848 0.203E-02 0.010654 0.226E-04 90.1963 + 52 -229.358397 0.190E-03 0.604779 0.199E-02 0.010654 0.221E-04 91.8576 + 54 -229.358490 0.195E-03 0.605605 0.202E-02 0.010665 0.227E-04 93.4204 + 57 -229.358571 0.197E-03 0.606584 0.209E-02 0.010670 0.218E-04 95.0362 + 60 -229.358547 0.192E-03 0.606177 0.208E-02 0.010670 0.206E-04 96.3594 + 62 -229.358533 0.188E-03 0.606126 0.203E-02 0.010668 0.201E-04 97.4486 + 63 -229.358564 0.188E-03 0.606506 0.204E-02 0.010670 0.199E-04 98.4878 + 67 -229.358581 0.176E-03 0.606587 0.193E-02 0.010674 0.183E-04 99.6369 + 69 -229.358607 0.167E-03 0.606908 0.187E-02 0.010676 0.170E-04 101.1726 + 71 -229.358535 0.170E-03 0.606177 0.189E-02 0.010668 0.173E-04 102.1976 + 74 -229.358516 0.160E-03 0.605935 0.177E-02 0.010667 0.161E-04 103.8631 + 77 -229.358488 0.153E-03 0.605661 0.171E-02 0.010664 0.157E-04 105.7159 + 78 -229.358511 0.153E-03 0.605842 0.170E-02 0.010667 0.158E-04 106.7381 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.066687776105349E-002 + ------- + +.. >>>>> [ RES MEM : 5.330410 GB ] [ VIRT MEM : 16.793098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.492243 s ] [ CPU TIME: 27902.479857 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.330410 GB ] [ VIRT MEM : 16.793098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.497510 s ] [ CPU TIME: 27903.154957 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8918775568101940 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28044712 +# PT2 -0.07806382 0.00015293 +# rPT2 -0.07723991 0.00015131 +# +# E+PT2 -229.35851094 0.00015293 +# E+rPT2 -229.35768703 0.00015131 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.789817816647982E-003 + E = -229.280447118747 + Variance = 0.605841947837311 +/- 1.695106364786325E-003 + PT norm = 0.103280577850114 +/- 7.663258947794478E-005 + PT2 = -7.806382015844349E-002 +/- 1.529254769053658E-004 + rPT2 = -7.723991146457626E-002 +/- 1.513114560993075E-004 + E+PT2 = -229.358510938906 +/- 1.529254769053658E-004 + E+rPT2 = -229.357687030212 +/- 1.513114560993075E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.082783935517 + Vee = 238.620613425145 + Vecp = 0.000000000000000E+000 + T = 229.073493628418 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0872 -229.41228133 + -0.1009 -229.40692323 + -0.1193 -229.40382472 + -0.1447 -229.40103457 + -0.1768 -229.39759422 + -0.2143 -229.39522225 + -0.2534 -229.39256196 + =========== =================== + +* Number of unique alpha determinants 42691 +* Number of unique beta determinants 42687 +* Saved determinants 327680 + +.. >>>>> [ RES MEM : 3.898052 GB ] [ VIRT MEM : 15.371319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.257491 s ] [ CPU TIME: 28236.067233 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6832101792097092 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2804471187 0.002790 0.214E-02 + 1 -229.2940008814 0.002380 0.230E-03 + 2 -229.2943707286 0.002455 0.289E-04 + 3 -229.2944345258 0.002481 0.286E-05 + 4 -229.2944470614 0.002483 0.447E-06 + 5 -229.2944496277 0.002486 0.918E-07 + 6 -229.2944501161 0.002487 0.171E-07 + 7 -229.2944502013 0.002487 0.279E-08 + 8 -229.2944502143 0.002487 0.431E-09 + 9 -229.2944502163 0.002487 0.660E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.225475 GB ] [ VIRT MEM : 15.801018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.946514 s ] [ CPU TIME: 29989.328669 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.908112 GB ] [ VIRT MEM : 15.371319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.974871 s ] [ CPU TIME: 29992.958280 s ] <<<<< .. + +* Energy of state 1 -229.2944502162846 +* S^2 of state 1 0.2486911348690580E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.881264 GB ] [ VIRT MEM : 15.351509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.410888 s ] [ CPU TIME: 30108.443694 s ] <<<<< .. + +* Number of generators 327675 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.881393 GB ] [ VIRT MEM : 15.346615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.531089 s ] [ CPU TIME: 30123.827675 s ] <<<<< .. + +* Number of selectors 327675 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -229.2944502162846 + +.. >>>>> [ RES MEM : 3.917419 GB ] [ VIRT MEM : 15.382504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.656721 s ] [ CPU TIME: 30139.909804 s ] <<<<< .. + +* Number of generators 327675 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.917519 GB ] [ VIRT MEM : 15.382504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.661696 s ] [ CPU TIME: 30140.544156 s ] <<<<< .. + +* Number of selectors 327675 +* pt2_n_tasks_max 33 +* Number of tasks 367119 +* Number of fragmented tasks 7306 +* Number of threads for PT2 128 +* Memory (Gb) 6.295646061189473 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.363865 0.143E-02 0.552678 0.255E-01 0.009163 0.765E-04 43.4813 + 4 -229.363991 0.955E-03 0.557018 0.174E-01 0.009130 0.678E-04 52.1982 + 5 -229.363561 0.788E-03 0.554726 0.130E-01 0.009057 0.885E-04 60.4233 + 6 -229.363873 0.745E-03 0.555054 0.109E-01 0.009123 0.103E-03 68.9745 + 7 -229.363818 0.624E-03 0.554982 0.916E-02 0.009107 0.846E-04 74.7150 + 8 -229.363509 0.623E-03 0.550700 0.871E-02 0.009091 0.774E-04 82.1483 + 9 -229.363709 0.577E-03 0.553650 0.760E-02 0.009100 0.730E-04 89.0232 + 10 -229.363644 0.515E-03 0.552696 0.633E-02 0.009098 0.640E-04 91.1587 + 11 -229.363774 0.464E-03 0.554774 0.606E-02 0.009100 0.526E-04 92.5208 + 12 -229.363581 0.518E-03 0.551629 0.676E-02 0.009101 0.460E-04 96.3263 + 13 -229.363470 0.474E-03 0.549658 0.631E-02 0.009102 0.415E-04 98.9936 + 14 -229.363660 0.480E-03 0.551192 0.604E-02 0.009130 0.478E-04 102.6429 + 15 -229.363786 0.464E-03 0.552562 0.578E-02 0.009142 0.461E-04 105.3740 + 17 -229.363990 0.482E-03 0.554721 0.593E-02 0.009166 0.454E-04 107.3075 + 18 -229.363958 0.459E-03 0.554793 0.558E-02 0.009157 0.455E-04 110.2719 + 19 -229.363786 0.468E-03 0.552581 0.573E-02 0.009145 0.446E-04 114.8211 + 20 -229.363623 0.507E-03 0.550979 0.603E-02 0.009128 0.460E-04 119.9573 + 21 -229.363626 0.482E-03 0.551314 0.574E-02 0.009124 0.439E-04 121.0451 + 22 -229.363692 0.468E-03 0.552445 0.562E-02 0.009124 0.445E-04 122.6241 + 23 -229.363551 0.469E-03 0.550801 0.562E-02 0.009112 0.440E-04 124.0616 + 24 -229.363611 0.453E-03 0.551707 0.545E-02 0.009114 0.422E-04 126.3502 + 25 -229.363714 0.454E-03 0.552982 0.552E-02 0.009122 0.401E-04 128.8289 + 27 -229.363729 0.420E-03 0.552550 0.511E-02 0.009133 0.379E-04 133.8685 + 28 -229.363773 0.419E-03 0.552675 0.500E-02 0.009142 0.395E-04 138.0569 + 29 -229.363839 0.410E-03 0.553251 0.485E-02 0.009150 0.389E-04 141.5191 + 30 -229.363796 0.411E-03 0.552341 0.488E-02 0.009152 0.372E-04 145.0816 + 31 -229.363783 0.397E-03 0.551991 0.473E-02 0.009154 0.360E-04 146.8748 + 32 -229.363840 0.389E-03 0.552491 0.461E-02 0.009160 0.353E-04 149.4812 + 33 -229.363917 0.364E-03 0.553244 0.433E-02 0.009169 0.336E-04 151.6739 + 34 -229.363874 0.356E-03 0.552775 0.423E-02 0.009165 0.329E-04 154.6476 + 35 -229.363930 0.343E-03 0.553492 0.400E-02 0.009169 0.321E-04 156.2784 + 36 -229.364071 0.363E-03 0.555223 0.426E-02 0.009179 0.328E-04 157.8929 + 37 -229.364029 0.355E-03 0.554531 0.417E-02 0.009179 0.321E-04 159.6524 + 39 -229.363945 0.337E-03 0.553247 0.388E-02 0.009176 0.314E-04 161.8388 + 40 -229.363900 0.331E-03 0.552705 0.382E-02 0.009172 0.308E-04 163.8311 + 41 -229.363836 0.328E-03 0.552338 0.372E-02 0.009161 0.316E-04 166.2712 + 42 -229.363815 0.320E-03 0.552257 0.363E-02 0.009158 0.310E-04 168.7734 + 43 -229.363855 0.315E-03 0.552592 0.356E-02 0.009163 0.307E-04 171.3090 + 45 -229.363784 0.308E-03 0.551940 0.345E-02 0.009154 0.302E-04 173.4342 + 47 -229.363775 0.290E-03 0.551739 0.324E-02 0.009155 0.294E-04 176.1571 + 48 -229.363751 0.285E-03 0.551346 0.320E-02 0.009154 0.288E-04 177.3938 + 50 -229.363704 0.279E-03 0.551156 0.307E-02 0.009146 0.283E-04 180.0229 + 51 -229.363716 0.266E-03 0.551181 0.295E-02 0.009149 0.266E-04 181.2995 + 53 -229.363689 0.258E-03 0.551107 0.289E-02 0.009143 0.259E-04 183.3582 + 55 -229.363758 0.255E-03 0.552059 0.290E-02 0.009147 0.246E-04 185.2940 + 57 -229.363820 0.251E-03 0.552917 0.288E-02 0.009150 0.239E-04 186.3421 + 58 -229.363833 0.247E-03 0.553192 0.284E-02 0.009149 0.235E-04 187.6780 + 61 -229.363929 0.247E-03 0.554083 0.280E-02 0.009160 0.233E-04 189.3021 + 63 -229.363910 0.240E-03 0.553819 0.272E-02 0.009159 0.227E-04 191.3819 + 67 -229.363915 0.224E-03 0.553759 0.254E-02 0.009161 0.211E-04 193.2512 + 69 -229.363868 0.221E-03 0.553165 0.252E-02 0.009157 0.208E-04 195.0377 + 71 -229.363910 0.217E-03 0.553672 0.247E-02 0.009161 0.204E-04 196.6729 + 72 -229.363936 0.214E-03 0.554100 0.243E-02 0.009160 0.201E-04 197.7005 + 74 -229.363973 0.211E-03 0.554499 0.240E-02 0.009164 0.198E-04 199.2654 + 76 -229.363966 0.206E-03 0.554514 0.234E-02 0.009162 0.193E-04 200.7808 + 77 -229.364005 0.207E-03 0.554936 0.235E-02 0.009166 0.194E-04 202.5769 + 80 -229.364019 0.201E-03 0.554922 0.227E-02 0.009169 0.189E-04 205.1461 + 82 -229.364031 0.197E-03 0.555008 0.222E-02 0.009171 0.185E-04 206.8190 + 84 -229.364016 0.193E-03 0.554806 0.217E-02 0.009170 0.181E-04 208.2934 + 85 -229.363992 0.191E-03 0.554486 0.215E-02 0.009169 0.178E-04 209.5273 + 87 -229.363991 0.186E-03 0.554458 0.211E-02 0.009169 0.174E-04 211.6157 + 89 -229.363992 0.183E-03 0.554321 0.207E-02 0.009171 0.172E-04 212.7443 + 91 -229.363979 0.180E-03 0.554121 0.203E-02 0.009171 0.168E-04 214.7372 + 92 -229.364015 0.173E-03 0.554606 0.196E-02 0.009173 0.162E-04 215.9568 + 95 -229.364004 0.168E-03 0.554513 0.191E-02 0.009171 0.157E-04 218.1975 + 97 -229.363995 0.154E-03 0.554316 0.174E-02 0.009172 0.147E-04 219.7909 + 100 -229.363962 0.151E-03 0.553943 0.171E-02 0.009169 0.143E-04 221.1315 + 103 -229.363948 0.149E-03 0.553733 0.168E-02 0.009168 0.142E-04 223.3720 + 105 -229.363946 0.146E-03 0.553835 0.166E-02 0.009166 0.137E-04 225.4580 + 109 -229.364001 0.144E-03 0.554530 0.164E-02 0.009170 0.133E-04 226.9428 + 111 -229.363999 0.142E-03 0.554516 0.161E-02 0.009169 0.131E-04 228.8719 + 113 -229.364006 0.140E-03 0.554594 0.159E-02 0.009170 0.130E-04 230.1691 + 114 -229.364003 0.139E-03 0.554564 0.157E-02 0.009170 0.129E-04 231.3333 + 115 -229.364004 0.137E-03 0.554619 0.156E-02 0.009169 0.128E-04 232.8633 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.170985527700435E-003 + ------- + +.. >>>>> [ RES MEM : 3.945438 GB ] [ VIRT MEM : 15.393513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 494.199334 s ] [ CPU TIME: 60029.343495 s ] <<<<< .. + +* Number of generators 327675 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.945438 GB ] [ VIRT MEM : 15.393513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 494.205905 s ] [ CPU TIME: 60030.183792 s ] <<<<< .. + +* Number of selectors 327675 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9042594086567572 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29445022 +# PT2 -0.06957298 0.00013617 +# rPT2 -0.06894073 0.00013493 +# +# E+PT2 -229.36402320 0.00013617 +# E+rPT2 -229.36339095 0.00013493 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.486911348690580E-003 + E = -229.294450216285 + Variance = 0.554855397290212 +/- 1.549251063621498E-003 + PT norm = 9.576526263578268E-002 +/- 6.601462975152095E-005 + PT2 = -6.957298342517985E-002 +/- 1.361705973687544E-004 + rPT2 = -6.894072899727671E-002 +/- 1.349331276082518E-004 + E+PT2 = -229.364023199710 +/- 1.361705973687544E-004 + E+rPT2 = -229.363390945282 +/- 1.349331276082518E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.075512779070 + Vee = 238.581194122495 + Vecp = 0.000000000000000E+000 + T = 229.091638677083 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0772 -229.41077297 + -0.0872 -229.41155842 + -0.1009 -229.40843711 + -0.1193 -229.40559216 + -0.1447 -229.40280455 + -0.1768 -229.39949092 + -0.2143 -229.39705685 + =========== =================== + +* Number of unique alpha determinants 71301 +* Number of unique beta determinants 71302 +* Saved determinants 655360 + +.. >>>>> [ RES MEM : 3.351002 GB ] [ VIRT MEM : 14.808399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.899872 s ] [ CPU TIME: 60722.075282 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.292371805757284 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2944502163 0.002487 0.173E-02 + 1 -229.3062917407 0.002357 0.204E-03 + 2 -229.3065958189 0.002448 0.216E-04 + 3 -229.3066497617 0.002488 0.225E-05 + 4 -229.3066608784 0.002495 0.428E-06 + 5 -229.3066635258 0.002498 0.105E-06 + 6 -229.3066641263 0.002500 0.224E-07 + 7 -229.3066642478 0.002500 0.418E-08 + 8 -229.3066642690 0.002499 0.740E-09 + 9 -229.3066642728 0.002499 0.135E-09 + 10 -229.3066642735 0.002499 0.260E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.116463 GB ] [ VIRT MEM : 15.763714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 539.402242 s ] [ CPU TIME: 65138.190329 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.452366 GB ] [ VIRT MEM : 14.904327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 539.471821 s ] [ CPU TIME: 65147.096696 s ] <<<<< .. + +* Energy of state 1 -229.3066642734787 +* S^2 of state 1 0.2499120707803827E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.428001 GB ] [ VIRT MEM : 14.893120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.717809 s ] [ CPU TIME: 65298.574741 s ] <<<<< .. + +* Number of generators 655344 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.322025 GB ] [ VIRT MEM : 14.762039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.023331 s ] [ CPU TIME: 65337.680849 s ] <<<<< .. + +* Number of selectors 655344 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -229.3066642734787 + +.. >>>>> [ RES MEM : 3.379131 GB ] [ VIRT MEM : 14.825047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.199759 s ] [ CPU TIME: 65360.264319 s ] <<<<< .. + +* Number of generators 655344 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.379131 GB ] [ VIRT MEM : 14.825047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.208285 s ] [ CPU TIME: 65361.356416 s ] <<<<< .. + +* Number of selectors 655344 +* pt2_n_tasks_max 66 +* Number of tasks 731899 +* Number of fragmented tasks 7879 +* Number of threads for PT2 128 +* Memory (Gb) 12.58356414318085 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.367221 0.460E-03 0.491933 0.632E-02 0.007784 0.633E-04 99.0558 + 4 -229.368908 0.187E-02 0.508841 0.190E-01 0.007960 0.197E-03 118.6578 + 5 -229.368169 0.164E-02 0.500868 0.168E-01 0.007891 0.169E-03 137.4741 + 6 -229.368840 0.150E-02 0.508937 0.160E-01 0.007946 0.149E-03 155.3930 + 7 -229.369234 0.133E-02 0.512752 0.141E-01 0.007994 0.133E-03 169.7483 + 8 -229.369225 0.110E-02 0.511202 0.118E-01 0.008016 0.113E-03 186.4788 + 9 -229.368979 0.969E-03 0.508225 0.103E-01 0.007995 0.101E-03 202.8749 + 10 -229.369039 0.878E-03 0.508907 0.924E-02 0.008005 0.924E-04 205.1526 + 11 -229.369107 0.787E-03 0.508976 0.821E-02 0.008022 0.845E-04 209.4871 + 12 -229.369506 0.842E-03 0.513986 0.912E-02 0.008053 0.867E-04 219.1694 + 13 -229.369474 0.776E-03 0.513707 0.839E-02 0.008048 0.803E-04 223.6526 + 14 -229.369543 0.721E-03 0.514435 0.779E-02 0.008055 0.745E-04 233.2866 + 15 -229.369411 0.684E-03 0.513083 0.737E-02 0.008039 0.709E-04 241.6022 + 17 -229.369391 0.602E-03 0.512700 0.652E-02 0.008041 0.618E-04 245.5140 + 18 -229.369134 0.624E-03 0.510098 0.669E-02 0.008013 0.644E-04 253.2551 + 19 -229.369254 0.605E-03 0.511066 0.637E-02 0.008029 0.638E-04 264.2392 + 20 -229.369272 0.574E-03 0.511695 0.607E-02 0.008024 0.606E-04 276.3586 + 21 -229.369189 0.546E-03 0.510964 0.577E-02 0.008014 0.578E-04 277.7582 + 22 -229.369036 0.537E-03 0.509748 0.557E-02 0.007994 0.588E-04 282.3698 + 23 -229.369330 0.593E-03 0.512729 0.611E-02 0.008025 0.641E-04 286.2570 + 24 -229.369419 0.575E-03 0.513457 0.589E-02 0.008037 0.626E-04 291.4743 + 25 -229.369349 0.562E-03 0.512816 0.577E-02 0.008029 0.610E-04 294.5227 + 26 -229.369194 0.562E-03 0.511367 0.573E-02 0.008011 0.615E-04 297.5374 + 27 -229.369042 0.562E-03 0.509679 0.577E-02 0.007997 0.609E-04 308.3475 + 28 -229.369026 0.532E-03 0.509281 0.553E-02 0.007999 0.569E-04 317.6312 + 29 -229.368910 0.522E-03 0.507966 0.546E-02 0.007989 0.552E-04 325.1486 + 30 -229.368943 0.505E-03 0.508102 0.528E-02 0.007994 0.535E-04 333.6195 + 31 -229.368828 0.507E-03 0.506930 0.523E-02 0.007982 0.544E-04 336.7898 + 32 -229.368860 0.487E-03 0.507403 0.510E-02 0.007982 0.512E-04 345.3107 + 33 -229.368840 0.472E-03 0.507037 0.495E-02 0.007983 0.496E-04 348.7046 + 34 -229.368795 0.460E-03 0.506585 0.483E-02 0.007978 0.483E-04 356.1121 + 35 -229.368818 0.447E-03 0.506900 0.470E-02 0.007979 0.469E-04 359.8988 + 36 -229.368795 0.425E-03 0.506446 0.445E-02 0.007980 0.449E-04 363.3544 + 37 -229.368784 0.413E-03 0.506247 0.433E-02 0.007980 0.436E-04 366.7357 + 38 -229.368723 0.403E-03 0.505656 0.423E-02 0.007973 0.425E-04 368.8893 + 39 -229.368666 0.397E-03 0.504895 0.419E-02 0.007970 0.416E-04 372.1056 + 40 -229.368622 0.389E-03 0.504275 0.413E-02 0.007967 0.406E-04 375.7220 + 41 -229.368786 0.403E-03 0.506122 0.436E-02 0.007981 0.405E-04 381.0896 + 42 -229.368810 0.394E-03 0.506260 0.426E-02 0.007984 0.396E-04 387.7259 + 43 -229.368814 0.385E-03 0.506370 0.416E-02 0.007985 0.387E-04 393.1858 + 44 -229.368830 0.376E-03 0.506469 0.406E-02 0.007987 0.379E-04 395.7428 + 45 -229.368858 0.368E-03 0.507079 0.400E-02 0.007985 0.370E-04 398.4817 + 46 -229.368895 0.362E-03 0.507647 0.395E-02 0.007987 0.362E-04 399.7365 + 47 -229.368883 0.354E-03 0.507442 0.387E-02 0.007987 0.354E-04 405.0578 + 48 -229.368910 0.343E-03 0.507704 0.377E-02 0.007989 0.337E-04 409.1408 + 49 -229.368867 0.339E-03 0.507259 0.372E-02 0.007985 0.333E-04 411.5101 + 50 -229.368998 0.357E-03 0.508636 0.390E-02 0.007998 0.351E-04 414.5318 + 51 -229.369004 0.348E-03 0.508632 0.384E-02 0.007999 0.333E-04 418.4855 + 52 -229.368981 0.342E-03 0.508332 0.378E-02 0.007998 0.327E-04 420.9077 + 53 -229.368908 0.343E-03 0.507650 0.377E-02 0.007989 0.332E-04 422.1522 + 54 -229.368827 0.345E-03 0.506930 0.375E-02 0.007980 0.341E-04 426.6594 + 55 -229.368805 0.340E-03 0.506804 0.368E-02 0.007976 0.337E-04 428.3531 + 56 -229.368747 0.338E-03 0.506268 0.366E-02 0.007969 0.338E-04 429.9808 + 58 -229.368805 0.329E-03 0.506519 0.354E-02 0.007980 0.333E-04 433.3838 + 60 -229.368826 0.320E-03 0.506646 0.345E-02 0.007983 0.323E-04 435.7965 + 61 -229.368805 0.315E-03 0.506466 0.340E-02 0.007980 0.318E-04 438.3178 + 62 -229.368773 0.313E-03 0.506000 0.341E-02 0.007978 0.309E-04 440.7545 + 63 -229.368777 0.308E-03 0.505955 0.335E-02 0.007979 0.304E-04 444.0896 + 65 -229.368765 0.299E-03 0.506034 0.326E-02 0.007976 0.296E-04 445.5167 + 67 -229.368777 0.290E-03 0.506006 0.318E-02 0.007979 0.284E-04 447.2780 + 68 -229.368782 0.286E-03 0.506128 0.314E-02 0.007979 0.279E-04 450.2372 + 69 -229.368787 0.282E-03 0.506110 0.309E-02 0.007980 0.276E-04 453.2057 + 71 -229.368749 0.273E-03 0.505750 0.301E-02 0.007975 0.266E-04 457.7190 + 74 -229.368765 0.265E-03 0.505703 0.291E-02 0.007979 0.258E-04 462.8431 + 75 -229.368745 0.262E-03 0.505440 0.288E-02 0.007978 0.255E-04 463.9465 + 76 -229.368743 0.258E-03 0.505376 0.284E-02 0.007978 0.251E-04 465.4207 + 77 -229.368759 0.252E-03 0.505586 0.280E-02 0.007979 0.242E-04 469.5015 + 78 -229.368810 0.254E-03 0.506093 0.281E-02 0.007984 0.244E-04 472.2043 + 80 -229.368754 0.251E-03 0.505525 0.277E-02 0.007979 0.242E-04 475.9320 + 81 -229.368742 0.251E-03 0.505247 0.277E-02 0.007980 0.240E-04 477.7358 + 82 -229.368698 0.252E-03 0.504767 0.278E-02 0.007976 0.241E-04 480.3285 + 84 -229.368752 0.250E-03 0.505324 0.276E-02 0.007981 0.239E-04 483.5943 + 85 -229.368743 0.247E-03 0.505206 0.273E-02 0.007980 0.236E-04 486.0381 + 86 -229.368733 0.245E-03 0.505124 0.270E-02 0.007979 0.234E-04 488.8690 + 87 -229.368742 0.239E-03 0.505319 0.267E-02 0.007979 0.225E-04 492.0802 + 89 -229.368707 0.235E-03 0.504979 0.262E-02 0.007975 0.222E-04 494.2336 + 91 -229.368654 0.231E-03 0.504169 0.256E-02 0.007973 0.219E-04 498.8849 + 92 -229.368683 0.230E-03 0.504470 0.255E-02 0.007976 0.218E-04 501.6331 + 93 -229.368674 0.228E-03 0.504344 0.253E-02 0.007975 0.216E-04 503.1053 + 95 -229.368672 0.223E-03 0.504318 0.248E-02 0.007975 0.212E-04 505.4242 + 96 -229.368661 0.221E-03 0.504156 0.246E-02 0.007975 0.210E-04 508.0877 + 97 -229.368659 0.217E-03 0.504146 0.241E-02 0.007975 0.206E-04 510.7509 + 98 -229.368641 0.216E-03 0.503938 0.239E-02 0.007973 0.204E-04 512.1775 + 100 -229.368677 0.216E-03 0.504260 0.239E-02 0.007977 0.204E-04 513.7879 + 101 -229.368667 0.214E-03 0.504187 0.237E-02 0.007976 0.203E-04 515.1542 + 103 -229.368690 0.211E-03 0.504377 0.233E-02 0.007979 0.200E-04 519.1198 + 104 -229.368684 0.209E-03 0.504309 0.230E-02 0.007978 0.198E-04 522.6533 + 105 -229.368694 0.206E-03 0.504372 0.228E-02 0.007979 0.196E-04 526.0304 + 107 -229.368703 0.203E-03 0.504460 0.224E-02 0.007980 0.193E-04 527.0935 + 109 -229.368697 0.202E-03 0.504405 0.222E-02 0.007980 0.193E-04 528.8167 + 110 -229.368721 0.200E-03 0.504814 0.220E-02 0.007980 0.191E-04 530.9855 + 111 -229.368729 0.198E-03 0.504903 0.218E-02 0.007981 0.189E-04 533.0797 + 112 -229.368729 0.197E-03 0.504905 0.217E-02 0.007980 0.188E-04 534.4748 + 113 -229.368746 0.196E-03 0.505136 0.216E-02 0.007982 0.187E-04 536.0813 + 114 -229.368775 0.196E-03 0.505424 0.216E-02 0.007984 0.187E-04 540.1554 + 115 -229.368786 0.195E-03 0.505527 0.214E-02 0.007986 0.186E-04 541.4755 + 118 -229.368826 0.193E-03 0.505871 0.212E-02 0.007990 0.185E-04 543.5902 + 120 -229.368830 0.190E-03 0.505949 0.209E-02 0.007990 0.182E-04 548.4172 + 122 -229.368813 0.188E-03 0.505777 0.206E-02 0.007988 0.180E-04 550.5016 + 123 -229.368807 0.187E-03 0.505736 0.204E-02 0.007987 0.179E-04 554.3877 + 124 -229.368812 0.185E-03 0.505827 0.203E-02 0.007987 0.178E-04 557.4458 + 125 -229.368829 0.184E-03 0.505980 0.202E-02 0.007989 0.177E-04 560.3501 + 126 -229.368845 0.180E-03 0.506130 0.197E-02 0.007991 0.172E-04 562.3740 + 127 -229.368845 0.178E-03 0.506130 0.196E-02 0.007991 0.171E-04 564.4166 + 128 -229.368860 0.177E-03 0.506263 0.194E-02 0.007993 0.170E-04 567.3136 + 131 -229.368851 0.174E-03 0.506155 0.190E-02 0.007992 0.167E-04 570.3361 + 134 -229.368867 0.174E-03 0.506324 0.191E-02 0.007993 0.166E-04 573.9331 + 135 -229.368896 0.171E-03 0.506626 0.189E-02 0.007996 0.162E-04 575.5326 + 136 -229.368889 0.170E-03 0.506588 0.187E-02 0.007995 0.161E-04 577.9863 + 137 -229.368903 0.169E-03 0.506752 0.187E-02 0.007996 0.160E-04 581.0523 + 138 -229.368894 0.168E-03 0.506662 0.185E-02 0.007995 0.159E-04 582.4939 + 139 -229.368883 0.167E-03 0.506520 0.185E-02 0.007994 0.158E-04 583.7201 + 141 -229.368890 0.165E-03 0.506512 0.182E-02 0.007996 0.156E-04 585.3694 + 142 -229.368861 0.160E-03 0.506260 0.176E-02 0.007992 0.152E-04 587.6732 + 143 -229.368884 0.160E-03 0.506522 0.177E-02 0.007994 0.153E-04 590.2574 + 145 -229.368900 0.159E-03 0.506748 0.175E-02 0.007995 0.151E-04 592.2087 + 146 -229.368914 0.158E-03 0.506899 0.175E-02 0.007997 0.150E-04 593.7088 + 147 -229.368912 0.157E-03 0.506896 0.174E-02 0.007996 0.150E-04 596.1402 + 148 -229.368906 0.156E-03 0.506805 0.173E-02 0.007996 0.149E-04 597.7864 + 149 -229.368935 0.157E-03 0.507101 0.173E-02 0.007999 0.149E-04 599.7239 + 151 -229.368937 0.156E-03 0.507136 0.173E-02 0.007999 0.148E-04 602.2258 + 152 -229.368961 0.157E-03 0.507441 0.174E-02 0.008001 0.148E-04 605.1795 + 153 -229.368985 0.158E-03 0.507729 0.175E-02 0.008003 0.149E-04 607.5475 + 154 -229.368972 0.157E-03 0.507622 0.175E-02 0.008001 0.149E-04 610.3146 + 155 -229.368973 0.156E-03 0.507605 0.173E-02 0.008001 0.148E-04 613.2147 + 156 -229.368957 0.156E-03 0.507416 0.173E-02 0.008000 0.147E-04 614.4591 + 157 -229.368983 0.157E-03 0.507691 0.174E-02 0.008003 0.149E-04 615.5734 + 158 -229.368925 0.157E-03 0.506909 0.174E-02 0.007999 0.149E-04 617.3142 + 159 -229.368939 0.157E-03 0.507071 0.174E-02 0.008000 0.148E-04 618.8387 + 160 -229.368923 0.157E-03 0.506896 0.174E-02 0.007999 0.148E-04 621.3808 + 162 -229.368895 0.156E-03 0.506582 0.173E-02 0.007996 0.147E-04 622.6482 + 163 -229.368899 0.155E-03 0.506645 0.172E-02 0.007996 0.146E-04 625.8113 + 165 -229.368900 0.153E-03 0.506659 0.170E-02 0.007996 0.145E-04 628.1659 + 167 -229.368911 0.152E-03 0.506822 0.169E-02 0.007997 0.144E-04 629.6955 + 168 -229.368888 0.151E-03 0.506527 0.167E-02 0.007995 0.143E-04 630.9716 + 169 -229.368893 0.150E-03 0.506577 0.166E-02 0.007996 0.142E-04 633.5984 + 170 -229.368873 0.151E-03 0.506371 0.167E-02 0.007994 0.143E-04 635.7707 + 171 -229.368881 0.150E-03 0.506461 0.166E-02 0.007994 0.142E-04 637.8934 + 172 -229.368891 0.149E-03 0.506559 0.165E-02 0.007995 0.142E-04 640.5081 + 174 -229.368871 0.148E-03 0.506342 0.164E-02 0.007994 0.141E-04 643.4730 + 175 -229.368867 0.148E-03 0.506287 0.163E-02 0.007993 0.140E-04 645.9717 + 176 -229.368853 0.147E-03 0.506148 0.163E-02 0.007992 0.140E-04 647.0023 + 177 -229.368856 0.147E-03 0.506167 0.162E-02 0.007992 0.139E-04 648.6685 + 180 -229.368836 0.146E-03 0.505958 0.161E-02 0.007990 0.138E-04 650.0977 + 181 -229.368848 0.146E-03 0.506095 0.161E-02 0.007991 0.139E-04 652.4842 + 182 -229.368835 0.146E-03 0.505945 0.161E-02 0.007990 0.139E-04 655.3508 + 184 -229.368843 0.145E-03 0.506025 0.159E-02 0.007991 0.138E-04 656.4293 + 186 -229.368848 0.146E-03 0.506035 0.160E-02 0.007992 0.139E-04 658.2723 + 188 -229.368865 0.146E-03 0.506166 0.159E-02 0.007994 0.140E-04 660.5390 + 189 -229.368889 0.147E-03 0.506469 0.161E-02 0.007996 0.140E-04 661.8771 + 190 -229.368888 0.146E-03 0.506462 0.160E-02 0.007996 0.140E-04 664.1274 + 191 -229.368875 0.146E-03 0.506333 0.160E-02 0.007994 0.139E-04 665.6407 + 192 -229.368875 0.145E-03 0.506352 0.159E-02 0.007994 0.139E-04 666.9969 + 193 -229.368886 0.145E-03 0.506463 0.159E-02 0.007995 0.138E-04 668.1870 + 194 -229.368876 0.144E-03 0.506351 0.158E-02 0.007994 0.138E-04 670.8381 + 195 -229.368869 0.143E-03 0.506280 0.157E-02 0.007994 0.136E-04 671.8587 + 197 -229.368871 0.142E-03 0.506299 0.156E-02 0.007994 0.135E-04 673.8392 + 198 -229.368863 0.141E-03 0.506214 0.155E-02 0.007993 0.134E-04 675.1376 + 201 -229.368862 0.140E-03 0.506206 0.154E-02 0.007993 0.133E-04 677.6962 + 203 -229.368878 0.139E-03 0.506353 0.153E-02 0.007995 0.133E-04 680.0706 + 205 -229.368904 0.140E-03 0.506583 0.153E-02 0.007998 0.133E-04 681.2564 + 207 -229.368893 0.138E-03 0.506401 0.152E-02 0.007997 0.132E-04 683.3626 + 209 -229.368898 0.137E-03 0.506453 0.150E-02 0.007998 0.131E-04 684.7643 + 210 -229.368905 0.136E-03 0.506511 0.150E-02 0.007999 0.130E-04 685.8930 + 213 -229.368886 0.135E-03 0.506298 0.149E-02 0.007997 0.129E-04 687.8172 + 214 -229.368894 0.135E-03 0.506383 0.148E-02 0.007998 0.129E-04 689.1213 + 215 -229.368895 0.134E-03 0.506410 0.147E-02 0.007998 0.128E-04 690.5689 + 216 -229.368894 0.134E-03 0.506378 0.147E-02 0.007998 0.128E-04 692.4149 + 217 -229.368917 0.135E-03 0.506641 0.149E-02 0.008000 0.129E-04 693.6386 + 218 -229.368915 0.135E-03 0.506615 0.148E-02 0.008000 0.128E-04 695.6847 + 221 -229.368916 0.134E-03 0.506741 0.148E-02 0.007998 0.126E-04 698.0562 + 222 -229.368913 0.133E-03 0.506710 0.147E-02 0.007998 0.126E-04 699.4612 + 224 -229.368921 0.132E-03 0.506828 0.146E-02 0.007998 0.125E-04 701.1697 + 226 -229.368920 0.132E-03 0.506808 0.146E-02 0.007999 0.125E-04 702.8118 + 227 -229.368920 0.131E-03 0.506831 0.145E-02 0.007998 0.124E-04 704.0156 + 228 -229.368926 0.131E-03 0.506902 0.145E-02 0.007999 0.124E-04 706.0952 + 229 -229.368930 0.130E-03 0.506927 0.144E-02 0.007999 0.123E-04 708.7936 + 231 -229.368918 0.130E-03 0.506810 0.143E-02 0.007998 0.123E-04 710.9994 + 232 -229.368905 0.127E-03 0.506619 0.141E-02 0.007997 0.120E-04 712.6020 + 234 -229.368909 0.126E-03 0.506679 0.140E-02 0.007998 0.119E-04 714.4112 + 236 -229.368902 0.125E-03 0.506578 0.139E-02 0.007997 0.118E-04 715.8496 + 239 -229.368901 0.125E-03 0.506554 0.138E-02 0.007997 0.118E-04 717.5719 + 241 -229.368896 0.124E-03 0.506517 0.137E-02 0.007997 0.117E-04 718.7802 + 242 -229.368895 0.123E-03 0.506509 0.136E-02 0.007997 0.117E-04 720.9202 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.995895149500743E-003 + ------- + +.. >>>>> [ RES MEM : 9.945660 GB ] [ VIRT MEM : 22.406349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1267.952112 s ] [ CPU TIME: 157140.308540 s ] <<<<< .. + +* Number of generators 655344 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.945446 GB ] [ VIRT MEM : 22.396603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1267.974422 s ] [ CPU TIME: 157143.167543 s ] <<<<< .. + +* Number of selectors 655344 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9148638154620868 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.30666427 +# PT2 -0.06222435 0.00012301 +# rPT2 -0.06173075 0.00012203 +# +# E+PT2 -229.36888862 0.00012301 +# E+rPT2 -229.36839503 0.00012203 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.499120707803827E-003 + E = -229.306664273479 + Variance = 0.506437924786774 +/- 1.359495983160589E-003 + PT norm = 8.941976934381313E-002 +/- 6.508382996830686E-005 + PT2 = -6.222434607567202E-002 +/- 1.230079845532155E-004 + rPT2 = -6.173075344363702E-002 +/- 1.220322276560180E-004 + E+PT2 = -229.368888619554 +/- 1.230079845532155E-004 + E+rPT2 = -229.368395026922 +/- 1.220322276560180E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.079105793729 + Vee = 238.551417243258 + Vecp = 0.000000000000000E+000 + T = 229.112794513786 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0689 -229.41123924 + -0.0772 -229.41100168 + -0.0872 -229.41138987 + -0.1009 -229.40927193 + -0.1193 -229.40681622 + -0.1447 -229.40418621 + -0.1768 -229.40104784 + =========== =================== + +* Number of unique alpha determinants 116923 +* Number of unique beta determinants 116926 +* Saved determinants 1310720 + +.. >>>>> [ RES MEM : 3.464191 GB ] [ VIRT MEM : 15.129402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1284.260553 s ] [ CPU TIME: 158523.546199 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.449817921966314 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3066642735 0.002499 0.152E-02 + 1 -229.3177159442 0.002420 0.164E-03 + 2 -229.3179861655 0.002513 0.164E-04 + 3 -229.3180286396 0.002552 0.156E-05 + 4 -229.3180369383 0.002559 0.326E-06 + 5 -229.3180390312 0.002561 0.890E-07 + 6 -229.3180395609 0.002562 0.210E-07 + 7 -229.3180396824 0.002562 0.447E-08 + 8 -229.3180397066 0.002562 0.878E-09 + 9 -229.3180397112 0.002562 0.165E-09 + 10 -229.3180397120 0.002562 0.354E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.916355 GB ] [ VIRT MEM : 16.995464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1370.554152 s ] [ CPU TIME: 169468.557086 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.588196 GB ] [ VIRT MEM : 15.276703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1370.691975 s ] [ CPU TIME: 169486.200176 s ] <<<<< .. + +* Energy of state 1 -229.3180397120331 +* S^2 of state 1 0.2561958799488298E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.559490 GB ] [ VIRT MEM : 15.262611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1378.207310 s ] [ CPU TIME: 169668.112117 s ] <<<<< .. + +* Number of generators 1310691 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.220322 GB ] [ VIRT MEM : 14.883060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1378.812838 s ] [ CPU TIME: 169738.204048 s ] <<<<< .. + +* Number of selectors 1310691 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -229.3180397120331 + +.. >>>>> [ RES MEM : 3.408894 GB ] [ VIRT MEM : 15.083214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1379.260130 s ] [ CPU TIME: 169795.457076 s ] <<<<< .. + +* Number of generators 1310691 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.428299 GB ] [ VIRT MEM : 15.102753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1379.286661 s ] [ CPU TIME: 169798.855248 s ] <<<<< .. + +* Number of selectors 1310691 +* pt2_n_tasks_max 132 +* Number of tasks 1440246 +* Number of fragmented tasks 8418 +* Number of threads for PT2 128 +* Memory (Gb) 25.15940061796456 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.373747 0.215E-02 0.463331 0.258E-01 0.007004 0.177E-03 483.0545 + 4 -229.374158 0.151E-02 0.467643 0.180E-01 0.007035 0.124E-03 581.4054 + 5 -229.373993 0.116E-02 0.465097 0.137E-01 0.007029 0.971E-04 663.1627 + 6 -229.374208 0.963E-03 0.467614 0.113E-01 0.007048 0.805E-04 756.6749 + 7 -229.374131 0.802E-03 0.466964 0.945E-02 0.007038 0.670E-04 830.7437 + 8 -229.373640 0.856E-03 0.462670 0.930E-02 0.006980 0.847E-04 913.7088 + 9 -229.373628 0.736E-03 0.461503 0.811E-02 0.006992 0.740E-04 988.8324 + 10 -229.373847 0.687E-03 0.463039 0.714E-02 0.007024 0.754E-04 1001.0729 + 11 -229.374073 0.645E-03 0.465178 0.667E-02 0.007050 0.717E-04 1017.0500 + 12 -229.374244 0.602E-03 0.467238 0.640E-02 0.007064 0.649E-04 1064.2549 + 13 -229.373977 0.604E-03 0.464010 0.645E-02 0.007042 0.638E-04 1082.8276 + 14 -229.373668 0.662E-03 0.460859 0.691E-02 0.007009 0.709E-04 1130.1998 + 15 -229.373423 0.664E-03 0.458055 0.703E-02 0.006988 0.693E-04 1163.5302 + 16 -229.373480 0.623E-03 0.458589 0.659E-02 0.006997 0.654E-04 1168.9990 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0.006920 0.140E-04 3010.8462 + 226 -229.372925 0.147E-03 0.453798 0.161E-02 0.006921 0.141E-04 3015.7761 + 227 -229.372916 0.147E-03 0.453698 0.160E-02 0.006920 0.141E-04 3021.0487 + 228 -229.372913 0.146E-03 0.453665 0.160E-02 0.006920 0.140E-04 3028.3357 + 229 -229.372916 0.146E-03 0.453707 0.159E-02 0.006920 0.139E-04 3035.9371 + 230 -229.372912 0.145E-03 0.453653 0.158E-02 0.006920 0.139E-04 3039.4931 + 231 -229.372911 0.144E-03 0.453671 0.158E-02 0.006920 0.138E-04 3046.4867 + 232 -229.372907 0.144E-03 0.453642 0.157E-02 0.006919 0.138E-04 3053.1509 + 233 -229.372938 0.141E-03 0.453925 0.155E-02 0.006923 0.135E-04 3054.2680 + 234 -229.372928 0.141E-03 0.453800 0.155E-02 0.006922 0.135E-04 3061.3270 + 235 -229.372926 0.141E-03 0.453778 0.154E-02 0.006922 0.134E-04 3063.6751 + 236 -229.372935 0.140E-03 0.453880 0.154E-02 0.006922 0.134E-04 3065.2036 + 237 -229.372949 0.140E-03 0.454078 0.155E-02 0.006923 0.133E-04 3069.8583 + 239 -229.372946 0.141E-03 0.454060 0.155E-02 0.006923 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3128.7568 + 256 -229.373009 0.134E-03 0.454774 0.148E-02 0.006929 0.127E-04 3130.5038 + 257 -229.373027 0.135E-03 0.454992 0.149E-02 0.006930 0.127E-04 3136.7232 + 258 -229.373018 0.135E-03 0.454904 0.149E-02 0.006929 0.127E-04 3145.0327 + 259 -229.373019 0.134E-03 0.454918 0.149E-02 0.006929 0.126E-04 3150.1358 + 260 -229.373028 0.134E-03 0.455038 0.148E-02 0.006930 0.126E-04 3155.0430 + 261 -229.373034 0.133E-03 0.455110 0.148E-02 0.006931 0.126E-04 3156.2575 + 262 -229.373035 0.133E-03 0.455122 0.147E-02 0.006931 0.125E-04 3157.5839 + 263 -229.373043 0.133E-03 0.455206 0.147E-02 0.006931 0.125E-04 3164.3274 + 264 -229.373043 0.132E-03 0.455212 0.147E-02 0.006931 0.124E-04 3172.9627 + 265 -229.373056 0.130E-03 0.455376 0.144E-02 0.006932 0.123E-04 3177.0493 + 266 -229.373065 0.130E-03 0.455476 0.144E-02 0.006933 0.122E-04 3180.7155 + 267 -229.373054 0.130E-03 0.455348 0.144E-02 0.006932 0.122E-04 3185.2863 + 268 -229.373049 0.129E-03 0.455299 0.144E-02 0.006931 0.122E-04 3187.9562 + 269 -229.373054 0.129E-03 0.455363 0.143E-02 0.006932 0.121E-04 3190.9853 + 270 -229.373058 0.129E-03 0.455376 0.143E-02 0.006932 0.121E-04 3198.5576 + 271 -229.373066 0.128E-03 0.455451 0.142E-02 0.006933 0.121E-04 3201.9616 + 272 -229.373063 0.128E-03 0.455409 0.142E-02 0.006933 0.121E-04 3209.6400 + 274 -229.373063 0.127E-03 0.455394 0.141E-02 0.006933 0.120E-04 3212.8388 + 275 -229.373065 0.127E-03 0.455447 0.140E-02 0.006933 0.119E-04 3215.7931 + 276 -229.373071 0.126E-03 0.455521 0.140E-02 0.006934 0.119E-04 3220.3199 + 277 -229.373072 0.127E-03 0.455562 0.141E-02 0.006933 0.119E-04 3226.3271 + 278 -229.373091 0.128E-03 0.455787 0.142E-02 0.006935 0.120E-04 3227.4599 + 279 -229.373084 0.127E-03 0.455710 0.142E-02 0.006934 0.120E-04 3230.3862 + 280 -229.373076 0.127E-03 0.455611 0.141E-02 0.006934 0.119E-04 3233.7436 + 281 -229.373075 0.127E-03 0.455581 0.141E-02 0.006934 0.119E-04 3239.6178 + 282 -229.373068 0.126E-03 0.455517 0.141E-02 0.006933 0.119E-04 3241.5148 + 284 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0.121E-03 0.455756 0.134E-02 0.006935 0.114E-04 3305.9016 + 300 -229.373089 0.120E-03 0.455743 0.134E-02 0.006935 0.113E-04 3308.5968 + 302 -229.373084 0.120E-03 0.455699 0.133E-02 0.006934 0.113E-04 3313.6013 + 303 -229.373077 0.120E-03 0.455614 0.133E-02 0.006934 0.112E-04 3315.6461 + 304 -229.373070 0.119E-03 0.455534 0.133E-02 0.006933 0.112E-04 3319.4544 + 305 -229.373065 0.119E-03 0.455476 0.132E-02 0.006933 0.112E-04 3320.8114 + 306 -229.373065 0.119E-03 0.455458 0.132E-02 0.006933 0.111E-04 3327.3085 + 307 -229.373076 0.119E-03 0.455631 0.133E-02 0.006933 0.111E-04 3334.6670 + 308 -229.373088 0.119E-03 0.455749 0.133E-02 0.006935 0.112E-04 3337.5427 + 309 -229.373092 0.119E-03 0.455791 0.132E-02 0.006935 0.111E-04 3340.6093 + 310 -229.373100 0.119E-03 0.455874 0.132E-02 0.006936 0.111E-04 3346.0026 + 311 -229.373110 0.119E-03 0.456026 0.133E-02 0.006936 0.111E-04 3350.0835 + 312 -229.373111 0.118E-03 0.456024 0.132E-02 0.006937 0.111E-04 3355.6243 + 313 -229.373119 0.118E-03 0.456108 0.132E-02 0.006937 0.111E-04 3358.3077 + 314 -229.373139 0.120E-03 0.456303 0.134E-02 0.006939 0.113E-04 3362.8311 + 316 -229.373152 0.120E-03 0.456423 0.134E-02 0.006941 0.113E-04 3366.1982 + 317 -229.373155 0.120E-03 0.456457 0.133E-02 0.006941 0.113E-04 3372.5846 + 318 -229.373161 0.120E-03 0.456556 0.133E-02 0.006941 0.112E-04 3374.2438 + 319 -229.373160 0.119E-03 0.456537 0.133E-02 0.006941 0.112E-04 3377.5730 + 320 -229.373157 0.119E-03 0.456517 0.132E-02 0.006941 0.112E-04 3381.4954 + 321 -229.373160 0.119E-03 0.456546 0.132E-02 0.006941 0.111E-04 3382.6504 + 322 -229.373175 0.119E-03 0.456696 0.132E-02 0.006943 0.112E-04 3389.4430 + 323 -229.373169 0.119E-03 0.456622 0.132E-02 0.006942 0.112E-04 3391.9786 + 325 -229.373163 0.118E-03 0.456574 0.132E-02 0.006942 0.112E-04 3397.3312 + 326 -229.373165 0.118E-03 0.456591 0.131E-02 0.006942 0.111E-04 3399.1273 + 328 -229.373151 0.118E-03 0.456425 0.131E-02 0.006941 0.111E-04 3406.2340 + 329 -229.373157 0.118E-03 0.456486 0.131E-02 0.006941 0.111E-04 3412.8310 + 331 -229.373150 0.117E-03 0.456420 0.130E-02 0.006940 0.110E-04 3420.3671 + 332 -229.373146 0.117E-03 0.456359 0.130E-02 0.006940 0.110E-04 3421.8989 + 333 -229.373158 0.117E-03 0.456492 0.130E-02 0.006941 0.110E-04 3425.0105 + 335 -229.373150 0.117E-03 0.456388 0.130E-02 0.006941 0.110E-04 3426.8735 + 336 -229.373139 0.117E-03 0.456269 0.130E-02 0.006940 0.110E-04 3429.2816 + 337 -229.373139 0.116E-03 0.456280 0.129E-02 0.006940 0.109E-04 3430.6970 + 339 -229.373146 0.116E-03 0.456348 0.129E-02 0.006940 0.109E-04 3434.0407 + 342 -229.373129 0.116E-03 0.456174 0.128E-02 0.006939 0.109E-04 3442.3242 + 343 -229.373129 0.115E-03 0.456216 0.128E-02 0.006938 0.109E-04 3445.6708 + 344 -229.373138 0.115E-03 0.456305 0.128E-02 0.006939 0.109E-04 3447.9168 + 346 -229.373128 0.115E-03 0.456206 0.128E-02 0.006938 0.108E-04 3455.5195 + 347 -229.373135 0.115E-03 0.456282 0.127E-02 0.006939 0.108E-04 3457.5116 + 348 -229.373141 0.115E-03 0.456361 0.127E-02 0.006939 0.108E-04 3460.1679 + 349 -229.373142 0.114E-03 0.456409 0.127E-02 0.006939 0.107E-04 3462.2395 + 350 -229.373149 0.114E-03 0.456498 0.127E-02 0.006940 0.107E-04 3469.4449 + 352 -229.373159 0.114E-03 0.456619 0.127E-02 0.006941 0.107E-04 3475.7159 + 355 -229.373157 0.113E-03 0.456616 0.126E-02 0.006940 0.106E-04 3477.2747 + 356 -229.373152 0.113E-03 0.456559 0.126E-02 0.006940 0.106E-04 3480.0655 + 357 -229.373152 0.113E-03 0.456559 0.125E-02 0.006940 0.106E-04 3484.4941 + 358 -229.373149 0.112E-03 0.456527 0.125E-02 0.006939 0.106E-04 3487.5168 + 359 -229.373144 0.112E-03 0.456473 0.125E-02 0.006939 0.106E-04 3491.7448 + 360 -229.373152 0.112E-03 0.456562 0.125E-02 0.006940 0.106E-04 3496.7832 + 361 -229.373155 0.112E-03 0.456599 0.124E-02 0.006940 0.105E-04 3500.9947 + 362 -229.373154 0.111E-03 0.456576 0.124E-02 0.006940 0.105E-04 3503.1888 + 363 -229.373161 0.111E-03 0.456649 0.124E-02 0.006941 0.105E-04 3505.3509 + 364 -229.373162 0.111E-03 0.456648 0.124E-02 0.006941 0.105E-04 3509.9514 + 366 -229.373145 0.111E-03 0.456457 0.124E-02 0.006939 0.105E-04 3511.1253 + 367 -229.373145 0.111E-03 0.456458 0.123E-02 0.006939 0.104E-04 3513.8748 + 368 -229.373145 0.111E-03 0.456475 0.124E-02 0.006939 0.105E-04 3519.6881 + 370 -229.373142 0.111E-03 0.456439 0.123E-02 0.006939 0.105E-04 3521.6196 + 371 -229.373142 0.111E-03 0.456438 0.123E-02 0.006939 0.104E-04 3527.4914 + 372 -229.373148 0.111E-03 0.456510 0.123E-02 0.006939 0.104E-04 3534.5388 + 374 -229.373139 0.110E-03 0.456424 0.123E-02 0.006939 0.104E-04 3542.8841 + 378 -229.373139 0.109E-03 0.456451 0.122E-02 0.006938 0.103E-04 3549.9404 + 379 -229.373140 0.109E-03 0.456471 0.121E-02 0.006938 0.103E-04 3554.3739 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.938191567215973E-003 + ------- + +.. >>>>> [ RES MEM : 4.045940 GB ] [ VIRT MEM : 15.692398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4939.241412 s ] [ CPU TIME: 623403.720625 s ] <<<<< .. + +* Number of generators 1310691 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.046379 GB ] [ VIRT MEM : 15.692398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4939.324143 s ] [ CPU TIME: 623414.309634 s ] <<<<< .. + +* Number of selectors 1310691 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9249837907235999 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.31803971 +# PT2 -0.05510005 0.00010907 +# rPT2 -0.05472039 0.00010832 +# +# E+PT2 -229.37313976 0.00010907 +# E+rPT2 -229.37276010 0.00010832 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.561958799488298E-003 + E = -229.318039712033 + Variance = 0.456471236876617 +/- 1.213676378362222E-003 + PT norm = 8.329580762088794E-002 +/- 6.161813453769653E-005 + PT2 = -5.510004875690504E-002 +/- 1.090709625460965E-004 + rPT2 = -5.472038822079673E-002 +/- 1.083194216482509E-004 + E+PT2 = -229.373139760790 +/- 1.090709625460965E-004 + E+rPT2 = -229.372760100254 +/- 1.083194216482509E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.092011943579 + Vee = 238.528131803854 + Vecp = 0.000000000000000E+000 + T = 229.137610664484 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0617 -229.40683229 + -0.0689 -229.40890785 + -0.0772 -229.40969198 + -0.0872 -229.41040266 + -0.1009 -229.40919377 + -0.1193 -229.40730931 + -0.1447 -229.40501769 + =========== =================== + +* Number of unique alpha determinants 192170 +* Number of unique beta determinants 192167 +* Saved determinants 2621440 + +.. >>>>> [ RES MEM : 3.167034 GB ] [ VIRT MEM : 15.153358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4988.255561 s ] [ CPU TIME: 626802.055064 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.680706214159727 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3180397120 0.002562 0.140E-02 + 1 -229.3285076295 0.002459 0.184E-03 + 2 -229.3287710857 0.002557 0.159E-04 + 3 -229.3288149405 0.002600 0.179E-05 + 4 -229.3288243993 0.002610 0.402E-06 + 5 -229.3288270343 0.002612 0.120E-06 + 6 -229.3288277645 0.002615 0.301E-07 + 7 -229.3288279431 0.002615 0.687E-08 + 8 -229.3288279813 0.002615 0.152E-08 + 9 -229.3288279896 0.002615 0.343E-09 + 10 -229.3288279915 0.002615 0.824E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.886543 GB ] [ VIRT MEM : 18.668926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5224.053586 s ] [ CPU TIME: 656477.105874 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.152122 GB ] [ VIRT MEM : 15.145473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5224.328719 s ] [ CPU TIME: 656496.436231 s ] <<<<< .. + +* Energy of state 1 -229.3288279914755 +* S^2 of state 1 0.2615088706325664E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.921581 GB ] [ VIRT MEM : 14.909103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5257.231825 s ] [ CPU TIME: 656794.987207 s ] <<<<< .. + +* Number of generators 2621418 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.032845 GB ] [ VIRT MEM : 15.026295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5258.036732 s ] [ CPU TIME: 656875.417036 s ] <<<<< .. + +* Number of selectors 2621418 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -229.3288279914755 + +.. >>>>> [ RES MEM : 3.424217 GB ] [ VIRT MEM : 15.444111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5258.875075 s ] [ CPU TIME: 656982.281443 s ] <<<<< .. + +* Number of generators 2621418 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.463242 GB ] [ VIRT MEM : 15.483181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5258.919941 s ] [ CPU TIME: 656988.025863 s ] <<<<< .. + +* Number of selectors 2621418 +* pt2_n_tasks_max 263 +* Number of tasks 2848973 +* Number of fragmented tasks 8913 +* Number of threads for PT2 128 +* Memory (Gb) 32.34714120201767 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.377475 0.165E-02 0.412527 0.215E-01 0.005995 0.124E-03 1468.7743 + 4 -229.377498 0.111E-02 0.409708 0.148E-01 0.006033 0.935E-04 1769.7177 + 5 -229.377214 0.876E-03 0.406857 0.116E-01 0.006005 0.735E-04 2048.1805 + 6 -229.377531 0.783E-03 0.412433 0.110E-01 0.006010 0.598E-04 2334.0488 + 7 -229.377198 0.741E-03 0.407698 0.105E-01 0.005988 0.570E-04 2555.3874 + 8 -229.377322 0.650E-03 0.410080 0.935E-02 0.005984 0.494E-04 2807.3726 + 9 -229.377383 0.580E-03 0.410073 0.826E-02 0.006000 0.456E-04 3040.5895 + 10 -229.377905 0.759E-03 0.414950 0.913E-02 0.006060 0.736E-04 3070.5703 + 11 -229.377767 0.694E-03 0.413162 0.843E-02 0.006049 0.653E-04 3113.2871 + 12 -229.377573 0.656E-03 0.411434 0.776E-02 0.006025 0.625E-04 3259.2409 + 13 -229.377484 0.610E-03 0.410585 0.717E-02 0.006014 0.591E-04 3307.2941 + 14 -229.377541 0.567E-03 0.412155 0.682E-02 0.006008 0.549E-04 3415.9926 + 15 -229.377460 0.540E-03 0.411613 0.644E-02 0.005996 0.537E-04 3529.0513 + 16 -229.377758 0.588E-03 0.414478 0.668E-02 0.006029 0.605E-04 3544.4057 + 17 -229.377773 0.552E-03 0.414977 0.629E-02 0.006025 0.569E-04 3582.0962 + 18 -229.377701 0.523E-03 0.413883 0.602E-02 0.006021 0.527E-04 3655.7683 + 19 -229.377891 0.531E-03 0.416252 0.618E-02 0.006038 0.526E-04 3822.8963 + 20 -229.377956 0.506E-03 0.417047 0.591E-02 0.006044 0.497E-04 3977.0771 + 21 -229.378106 0.504E-03 0.418985 0.595E-02 0.006056 0.488E-04 3998.6454 + 22 -229.378007 0.491E-03 0.417992 0.576E-02 0.006047 0.475E-04 4047.6104 + 23 -229.378095 0.467E-03 0.419638 0.565E-02 0.006050 0.446E-04 4087.4649 + 24 -229.378168 0.453E-03 0.420122 0.542E-02 0.006061 0.441E-04 4144.5400 + 25 -229.378016 0.461E-03 0.418257 0.553E-02 0.006049 0.439E-04 4185.0634 + 26 -229.378023 0.442E-03 0.418319 0.533E-02 0.006048 0.422E-04 4216.3268 + 27 -229.377938 0.434E-03 0.417289 0.523E-02 0.006040 0.414E-04 4363.1184 + 28 -229.377952 0.418E-03 0.417483 0.504E-02 0.006040 0.398E-04 4479.4202 + 29 -229.377939 0.408E-03 0.417366 0.491E-02 0.006040 0.389E-04 4574.4695 + 30 -229.377983 0.397E-03 0.417730 0.476E-02 0.006045 0.379E-04 4702.2652 + 31 -229.377979 0.380E-03 0.417698 0.458E-02 0.006044 0.363E-04 4739.1008 + 32 -229.377961 0.366E-03 0.417240 0.445E-02 0.006044 0.347E-04 4813.4788 + 33 -229.377959 0.354E-03 0.417399 0.432E-02 0.006043 0.336E-04 4851.4342 + 34 -229.377968 0.344E-03 0.417510 0.419E-02 0.006043 0.326E-04 4970.1428 + 35 -229.377865 0.355E-03 0.416589 0.427E-02 0.006030 0.336E-04 5008.1320 + 36 -229.377780 0.356E-03 0.415496 0.430E-02 0.006024 0.332E-04 5054.0019 + 37 -229.377736 0.348E-03 0.415070 0.419E-02 0.006019 0.327E-04 5079.1692 + 38 -229.377710 0.340E-03 0.414910 0.408E-02 0.006015 0.321E-04 5108.5381 + 39 -229.377732 0.333E-03 0.415175 0.401E-02 0.006017 0.312E-04 5152.0781 + 40 -229.377697 0.327E-03 0.414652 0.395E-02 0.006015 0.304E-04 5187.5904 + 41 -229.377623 0.329E-03 0.413636 0.401E-02 0.006011 0.296E-04 5249.8462 + 42 -229.377583 0.323E-03 0.413332 0.393E-02 0.006006 0.294E-04 5337.1561 + 43 -229.377549 0.317E-03 0.412766 0.388E-02 0.006005 0.287E-04 5410.5578 + 44 -229.377539 0.316E-03 0.412677 0.384E-02 0.006005 0.285E-04 5433.8008 + 45 -229.377570 0.311E-03 0.413015 0.377E-02 0.006008 0.281E-04 5469.6546 + 46 -229.377591 0.305E-03 0.413040 0.369E-02 0.006012 0.277E-04 5489.9232 + 47 -229.377596 0.299E-03 0.412978 0.362E-02 0.006013 0.270E-04 5541.2607 + 48 -229.377548 0.296E-03 0.412440 0.358E-02 0.006008 0.269E-04 5573.0869 + 49 -229.377516 0.292E-03 0.412070 0.353E-02 0.006006 0.265E-04 5608.9511 + 50 -229.377538 0.287E-03 0.412341 0.344E-02 0.006007 0.262E-04 5657.3341 + 51 -229.377550 0.281E-03 0.412541 0.338E-02 0.006008 0.257E-04 5682.1304 + 52 -229.377531 0.277E-03 0.412196 0.333E-02 0.006007 0.252E-04 5709.7644 + 53 -229.377545 0.274E-03 0.412477 0.329E-02 0.006007 0.249E-04 5721.1108 + 54 -229.377600 0.275E-03 0.413271 0.333E-02 0.006011 0.247E-04 5753.9850 + 55 -229.377549 0.274E-03 0.412678 0.332E-02 0.006007 0.246E-04 5775.9088 + 56 -229.377540 0.270E-03 0.412521 0.327E-02 0.006006 0.242E-04 5782.2857 + 57 -229.377542 0.264E-03 0.412581 0.320E-02 0.006006 0.240E-04 5783.5057 + 58 -229.377533 0.260E-03 0.412379 0.315E-02 0.006006 0.235E-04 5816.8094 + 59 -229.377503 0.257E-03 0.412010 0.312E-02 0.006004 0.233E-04 5819.3890 + 60 -229.377494 0.250E-03 0.411962 0.303E-02 0.006002 0.229E-04 5837.3649 + 61 -229.377499 0.246E-03 0.412004 0.298E-02 0.006002 0.225E-04 5862.5307 + 62 -229.377482 0.243E-03 0.411704 0.295E-02 0.006002 0.221E-04 5882.7733 + 63 -229.377442 0.242E-03 0.411346 0.292E-02 0.005997 0.223E-04 5917.1766 + 64 -229.377399 0.242E-03 0.410777 0.293E-02 0.005994 0.222E-04 5919.0569 + 65 -229.377376 0.239E-03 0.410521 0.290E-02 0.005992 0.220E-04 5932.4786 + 67 -229.377384 0.239E-03 0.410425 0.286E-02 0.005994 0.221E-04 5953.8707 + 68 -229.377316 0.245E-03 0.409688 0.291E-02 0.005988 0.226E-04 5980.1456 + 69 -229.377296 0.242E-03 0.409395 0.289E-02 0.005987 0.223E-04 6005.6311 + 70 -229.377259 0.242E-03 0.409128 0.288E-02 0.005983 0.224E-04 6010.4163 + 71 -229.377275 0.239E-03 0.409413 0.285E-02 0.005983 0.221E-04 6042.7075 + 72 -229.377278 0.236E-03 0.409345 0.281E-02 0.005984 0.218E-04 6047.0918 + 73 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0.408790 0.251E-02 0.005979 0.200E-04 6327.4599 + 87 -229.377243 0.212E-03 0.408833 0.250E-02 0.005981 0.196E-04 6356.8094 + 88 -229.377220 0.211E-03 0.408500 0.249E-02 0.005980 0.194E-04 6358.2304 + 89 -229.377207 0.209E-03 0.408377 0.247E-02 0.005978 0.192E-04 6380.0046 + 90 -229.377206 0.207E-03 0.408415 0.244E-02 0.005978 0.190E-04 6383.7685 + 91 -229.377219 0.203E-03 0.408501 0.239E-02 0.005980 0.188E-04 6419.3906 + 92 -229.377185 0.203E-03 0.408096 0.240E-02 0.005977 0.188E-04 6440.7721 + 93 -229.377154 0.204E-03 0.407729 0.240E-02 0.005975 0.187E-04 6463.2548 + 94 -229.377129 0.203E-03 0.407516 0.239E-02 0.005972 0.187E-04 6465.1143 + 95 -229.377182 0.207E-03 0.408082 0.243E-02 0.005977 0.192E-04 6476.0630 + 96 -229.377236 0.212E-03 0.408677 0.248E-02 0.005982 0.197E-04 6494.8879 + 97 -229.377267 0.212E-03 0.408996 0.247E-02 0.005985 0.197E-04 6525.0474 + 98 -229.377242 0.213E-03 0.408646 0.249E-02 0.005984 0.197E-04 6537.3159 + 100 -229.377233 0.209E-03 0.408457 0.245E-02 0.005984 0.193E-04 6552.9224 + 101 -229.377212 0.208E-03 0.408187 0.244E-02 0.005982 0.192E-04 6563.5417 + 103 -229.377228 0.205E-03 0.408352 0.241E-02 0.005984 0.189E-04 6599.6157 + 104 -229.377256 0.205E-03 0.408632 0.240E-02 0.005987 0.189E-04 6627.2369 + 105 -229.377284 0.204E-03 0.408963 0.238E-02 0.005989 0.188E-04 6655.3891 + 106 -229.377288 0.202E-03 0.408923 0.236E-02 0.005990 0.187E-04 6662.4809 + 107 -229.377280 0.200E-03 0.408831 0.234E-02 0.005989 0.185E-04 6675.6050 + 109 -229.377316 0.198E-03 0.409199 0.231E-02 0.005993 0.184E-04 6688.0274 + 110 -229.377305 0.197E-03 0.409073 0.230E-02 0.005992 0.183E-04 6702.8993 + 111 -229.377355 0.201E-03 0.409632 0.234E-02 0.005997 0.187E-04 6729.0829 + 112 -229.377351 0.200E-03 0.409600 0.232E-02 0.005996 0.185E-04 6739.1465 + 113 -229.377316 0.201E-03 0.409204 0.233E-02 0.005993 0.186E-04 6763.9738 + 114 -229.377339 0.201E-03 0.409359 0.232E-02 0.005996 0.187E-04 6788.6950 + 115 -229.377400 0.208E-03 0.410060 0.240E-02 0.006001 0.193E-04 6811.3423 + 117 -229.377393 0.205E-03 0.410023 0.237E-02 0.006001 0.190E-04 6814.6406 + 118 -229.377394 0.203E-03 0.410040 0.235E-02 0.006001 0.188E-04 6828.6976 + 119 -229.377423 0.204E-03 0.410313 0.234E-02 0.006004 0.189E-04 6836.2397 + 120 -229.377426 0.202E-03 0.410383 0.232E-02 0.006004 0.188E-04 6864.7058 + 121 -229.377445 0.200E-03 0.410661 0.230E-02 0.006005 0.187E-04 6868.1473 + 122 -229.377447 0.199E-03 0.410688 0.228E-02 0.006005 0.185E-04 6886.0156 + 123 -229.377441 0.197E-03 0.410629 0.226E-02 0.006004 0.184E-04 6918.0550 + 124 -229.377420 0.197E-03 0.410435 0.225E-02 0.006002 0.184E-04 6947.7831 + 125 -229.377417 0.195E-03 0.410394 0.224E-02 0.006001 0.182E-04 6974.0707 + 126 -229.377451 0.197E-03 0.410776 0.225E-02 0.006004 0.184E-04 7002.6888 + 127 -229.377418 0.198E-03 0.410390 0.227E-02 0.006002 0.184E-04 7008.6257 + 128 -229.377415 0.196E-03 0.410360 0.225E-02 0.006001 0.183E-04 7035.6646 + 129 -229.377460 0.200E-03 0.410842 0.228E-02 0.006006 0.186E-04 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0.113E-02 0.006005 0.932E-05 10621.8746 + 572 -229.377544 0.100E-03 0.412126 0.113E-02 0.006005 0.930E-05 10623.8224 + 573 -229.377542 0.100E-03 0.412110 0.113E-02 0.006005 0.929E-05 10632.7103 + 575 -229.377539 0.998E-04 0.412064 0.113E-02 0.006005 0.926E-05 10637.3946 + 576 -229.377535 0.997E-04 0.412015 0.113E-02 0.006005 0.925E-05 10647.5717 + 577 -229.377534 0.995E-04 0.412004 0.112E-02 0.006005 0.923E-05 10655.9827 + 579 -229.377540 0.993E-04 0.412067 0.112E-02 0.006005 0.921E-05 10661.8177 + 581 -229.377539 0.991E-04 0.412046 0.112E-02 0.006005 0.919E-05 10662.9972 + 582 -229.377539 0.989E-04 0.412049 0.112E-02 0.006005 0.918E-05 10668.4507 + 583 -229.377541 0.987E-04 0.412061 0.111E-02 0.006005 0.916E-05 10675.5484 + 584 -229.377544 0.986E-04 0.412093 0.111E-02 0.006006 0.915E-05 10684.4860 + 585 -229.377542 0.984E-04 0.412075 0.111E-02 0.006006 0.913E-05 10694.2579 + 586 -229.377545 0.983E-04 0.412091 0.111E-02 0.006006 0.912E-05 10697.5142 + 587 -229.377553 0.985E-04 0.412174 0.111E-02 0.006007 0.915E-05 10701.2226 + 588 -229.377552 0.984E-04 0.412144 0.111E-02 0.006007 0.914E-05 10707.5408 + 590 -229.377550 0.981E-04 0.412134 0.111E-02 0.006007 0.911E-05 10710.4661 + 591 -229.377552 0.979E-04 0.412158 0.110E-02 0.006007 0.910E-05 10714.7933 + 592 -229.377549 0.978E-04 0.412127 0.110E-02 0.006006 0.909E-05 10719.8903 + 593 -229.377544 0.978E-04 0.412071 0.110E-02 0.006006 0.909E-05 10727.0627 + 594 -229.377543 0.976E-04 0.412066 0.110E-02 0.006006 0.908E-05 10731.7787 + 595 -229.377532 0.967E-04 0.411946 0.109E-02 0.006005 0.901E-05 10736.3584 + 596 -229.377534 0.965E-04 0.411960 0.109E-02 0.006005 0.900E-05 10741.3869 + 599 -229.377526 0.963E-04 0.411892 0.108E-02 0.006004 0.897E-05 10743.0368 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.004101680772381E-003 + ------- + +.. >>>>> [ RES MEM : 4.581730 GB ] [ VIRT MEM : 16.258877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16012.381465 s ] [ CPU TIME: 2028817.963099 s ] <<<<< .. + +* Number of generators 2621418 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.582626 GB ] [ VIRT MEM : 16.258877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16012.439230 s ] [ CPU TIME: 2028825.356906 s ] <<<<< .. + +* Number of selectors 2621418 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9340425442287833 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.32882799 +# PT2 -0.04869835 0.00009627 +# rPT2 -0.04840770 0.00009569 +# +# E+PT2 -229.37752634 0.00009627 +# E+rPT2 -229.37723569 0.00009569 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.615088706325664E-003 + E = -229.328827991475 + Variance = 0.411891613431934 +/- 1.082427379280883E-003 + PT norm = 7.748613863635470E-002 +/- 5.790866553732999E-005 + PT2 = -4.869834637212799E-002 +/- 9.626788254014416E-005 + rPT2 = -4.840770160953187E-002 +/- 9.569333005631434E-005 + E+PT2 = -229.377526337848 +/- 9.626788254014416E-005 + E+rPT2 = -229.377235693085 +/- 9.569333005631434E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.106559993699 + Vee = 238.506945948557 + Vecp = 0.000000000000000E+000 + T = 229.162556290459 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0547 -229.41155597 + -0.0617 -229.40922036 + -0.0689 -229.40953739 + -0.0772 -229.40984467 + -0.0872 -229.41030110 + -0.1009 -229.40942000 + -0.1193 -229.40785877 + =========== =================== + +* Number of unique alpha determinants 318702 +* Number of unique beta determinants 318703 +* Saved determinants 5242880 + +.. >>>>> [ RES MEM : 4.861340 GB ] [ VIRT MEM : 17.363140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16116.463311 s ] [ CPU TIME: 2038275.336242 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.016744583845139 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3288279915 0.002615 0.130E-02 + 1 -229.3388659066 0.002457 0.165E-03 + 2 -229.3391192537 0.002556 0.149E-04 + 3 -229.3391591635 0.002597 0.161E-05 + 4 -229.3391674125 0.002606 0.340E-06 + 5 -229.3391696374 0.002607 0.104E-06 + 6 -229.3391703011 0.002609 0.294E-07 + 7 -229.3391704808 0.002610 0.740E-08 + 8 -229.3391705225 0.002610 0.168E-08 + 9 -229.3391705315 0.002610 0.399E-09 + 10 -229.3391705336 0.002610 0.102E-09 + 11 -229.3391705342 0.002610 0.254E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.497356 GB ] [ VIRT MEM : 24.345470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16906.315226 s ] [ CPU TIME: 2136270.262408 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.794186 GB ] [ VIRT MEM : 17.298580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16906.842846 s ] [ CPU TIME: 2136285.588368 s ] <<<<< .. + +* Energy of state 1 -229.3391705341637 +* S^2 of state 1 0.2610011139968506E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.348755 GB ] [ VIRT MEM : 16.825882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16937.547574 s ] [ CPU TIME: 2136689.875422 s ] <<<<< .. + +* Number of generators 5242858 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.417252 GB ] [ VIRT MEM : 16.521702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16939.161742 s ] [ CPU TIME: 2136813.183591 s ] <<<<< .. + +* Number of selectors 5242858 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -229.3391705341637 + +.. >>>>> [ RES MEM : 5.181141 GB ] [ VIRT MEM : 17.332268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16940.935887 s ] [ CPU TIME: 2137033.384576 s ] <<<<< .. + +* Number of generators 5242858 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.220047 GB ] [ VIRT MEM : 17.371334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16941.014561 s ] [ CPU TIME: 2137038.700962 s ] <<<<< .. + +* Number of selectors 5242858 +* pt2_n_tasks_max 525 +* Number of tasks 5637248 +* Number of fragmented tasks 9463 +* Number of threads for PT2 128 +* Memory (Gb) 32.65035626165569 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.380597 0.497E-03 0.353976 0.473E-02 0.005053 0.572E-04 3910.0025 + 4 -229.379094 0.168E-02 0.337051 0.188E-01 0.004922 0.148E-03 4731.8678 + 5 -229.380255 0.180E-02 0.348999 0.192E-01 0.005039 0.172E-03 5483.0982 + 6 -229.380167 0.144E-02 0.349072 0.155E-01 0.005015 0.139E-03 6246.7907 + 7 -229.381188 0.161E-02 0.360831 0.179E-01 0.005103 0.149E-03 6791.7649 + 8 -229.380798 0.145E-02 0.357415 0.158E-01 0.005056 0.137E-03 7518.6904 + 9 -229.380748 0.127E-02 0.357171 0.139E-01 0.005048 0.120E-03 8136.0959 + 10 -229.380829 0.113E-02 0.358661 0.124E-01 0.005051 0.108E-03 8247.3968 + 11 -229.380667 0.104E-02 0.356572 0.114E-01 0.005040 0.984E-04 8358.9988 + 12 -229.380925 0.983E-03 0.359747 0.108E-01 0.005059 0.931E-04 8740.5571 + 13 -229.380730 0.923E-03 0.357116 0.103E-01 0.005046 0.858E-04 8868.3935 + 14 -229.380842 0.861E-03 0.357992 0.958E-02 0.005060 0.806E-04 9195.0499 + 15 -229.380673 0.818E-03 0.356278 0.908E-02 0.005042 0.771E-04 9537.0221 + 16 -229.380426 0.803E-03 0.353713 0.883E-02 0.005018 0.762E-04 9572.8997 + 17 -229.380709 0.807E-03 0.357041 0.895E-02 0.005043 0.758E-04 9666.3044 + 18 -229.380648 0.762E-03 0.356041 0.849E-02 0.005041 0.714E-04 9900.4075 + 19 -229.380594 0.722E-03 0.355435 0.804E-02 0.005035 0.680E-04 10383.4533 + 20 -229.380566 0.685E-03 0.355380 0.762E-02 0.005029 0.647E-04 10815.6264 + 21 -229.380731 0.673E-03 0.356842 0.739E-02 0.005048 0.643E-04 10870.2596 + 22 -229.380649 0.642E-03 0.356268 0.706E-02 0.005038 0.609E-04 10994.5906 + 23 -229.380577 0.617E-03 0.355859 0.676E-02 0.005028 0.591E-04 11150.6602 + 24 -229.380643 0.594E-03 0.356577 0.651E-02 0.005034 0.569E-04 11373.8041 + 25 -229.380638 0.568E-03 0.356366 0.622E-02 0.005035 0.545E-04 11493.1542 + 26 -229.380712 0.551E-03 0.357007 0.601E-02 0.005043 0.531E-04 11576.4295 + 27 -229.380730 0.530E-03 0.357047 0.578E-02 0.005047 0.512E-04 12020.9733 + 28 -229.380692 0.517E-03 0.356533 0.570E-02 0.005044 0.494E-04 12396.7499 + 29 -229.380579 0.512E-03 0.355265 0.564E-02 0.005033 0.488E-04 12713.2780 + 30 -229.380685 0.506E-03 0.356536 0.560E-02 0.005043 0.482E-04 13037.4691 + 31 -229.380717 0.490E-03 0.356663 0.542E-02 0.005048 0.469E-04 13137.0825 + 32 -229.380762 0.477E-03 0.357211 0.527E-02 0.005051 0.455E-04 13357.6464 + 33 -229.380773 0.462E-03 0.356972 0.512E-02 0.005056 0.442E-04 13447.5986 + 34 -229.380894 0.464E-03 0.358613 0.523E-02 0.005065 0.438E-04 13772.0790 + 35 -229.381006 0.462E-03 0.359775 0.518E-02 0.005075 0.440E-04 13876.1431 + 36 -229.380931 0.455E-03 0.358835 0.512E-02 0.005070 0.431E-04 13978.4328 + 37 -229.380891 0.444E-03 0.358360 0.499E-02 0.005066 0.419E-04 14050.1842 + 38 -229.380823 0.437E-03 0.357543 0.493E-02 0.005061 0.411E-04 14136.4499 + 39 -229.380716 0.437E-03 0.356488 0.491E-02 0.005049 0.412E-04 14234.0042 + 40 -229.380610 0.439E-03 0.355279 0.494E-02 0.005040 0.412E-04 14333.7773 + 41 -229.380588 0.429E-03 0.354902 0.483E-02 0.005039 0.402E-04 14572.5700 + 42 -229.380572 0.418E-03 0.354771 0.471E-02 0.005037 0.393E-04 14806.5604 + 43 -229.380703 0.421E-03 0.356219 0.472E-02 0.005049 0.400E-04 15034.9818 + 44 -229.380664 0.413E-03 0.355653 0.464E-02 0.005047 0.391E-04 15105.8405 + 45 -229.380682 0.406E-03 0.355666 0.457E-02 0.005051 0.382E-04 15224.8499 + 46 -229.380653 0.397E-03 0.355228 0.449E-02 0.005049 0.372E-04 15274.4400 + 47 -229.380633 0.388E-03 0.355075 0.439E-02 0.005047 0.362E-04 15435.2560 + 48 -229.380615 0.381E-03 0.354826 0.430E-02 0.005046 0.354E-04 15497.5415 + 49 -229.380678 0.378E-03 0.355605 0.429E-02 0.005051 0.351E-04 15565.8746 + 50 -229.380650 0.370E-03 0.355357 0.422E-02 0.005048 0.340E-04 15667.8829 + 51 -229.380724 0.370E-03 0.356248 0.423E-02 0.005054 0.338E-04 15730.6212 + 52 -229.380836 0.380E-03 0.357582 0.436E-02 0.005062 0.344E-04 15804.2187 + 53 -229.380820 0.372E-03 0.357319 0.427E-02 0.005062 0.336E-04 15848.4776 + 54 -229.380859 0.367E-03 0.357771 0.421E-02 0.005065 0.331E-04 15938.2669 + 55 -229.380861 0.360E-03 0.357743 0.413E-02 0.005066 0.325E-04 15998.8058 + 56 -229.380812 0.357E-03 0.357191 0.410E-02 0.005061 0.322E-04 16013.9291 + 57 -229.380848 0.352E-03 0.357604 0.404E-02 0.005064 0.318E-04 16021.0583 + 58 -229.380771 0.353E-03 0.356673 0.404E-02 0.005058 0.318E-04 16122.2328 + 59 -229.380771 0.347E-03 0.356579 0.397E-02 0.005059 0.313E-04 16127.5849 + 60 -229.380731 0.343E-03 0.356066 0.394E-02 0.005056 0.309E-04 16178.3145 + 61 -229.380697 0.339E-03 0.355652 0.390E-02 0.005053 0.305E-04 16231.9787 + 62 -229.380701 0.334E-03 0.355536 0.384E-02 0.005055 0.301E-04 16298.6086 + 63 -229.380668 0.330E-03 0.355139 0.380E-02 0.005052 0.297E-04 16384.9228 + 64 -229.380727 0.330E-03 0.355743 0.378E-02 0.005058 0.298E-04 16401.0422 + 65 -229.380778 0.329E-03 0.356364 0.378E-02 0.005062 0.296E-04 16434.8115 + 66 -229.380739 0.326E-03 0.355899 0.375E-02 0.005059 0.294E-04 16436.1523 + 67 -229.380741 0.321E-03 0.355960 0.370E-02 0.005059 0.289E-04 16485.6988 + 68 -229.380768 0.318E-03 0.356207 0.365E-02 0.005062 0.287E-04 16532.6488 + 69 -229.380820 0.317E-03 0.356855 0.366E-02 0.005066 0.285E-04 16606.9067 + 70 -229.380750 0.320E-03 0.356056 0.369E-02 0.005059 0.288E-04 16625.2121 + 71 -229.380807 0.321E-03 0.356670 0.369E-02 0.005065 0.288E-04 16709.5079 + 72 -229.380768 0.318E-03 0.356472 0.365E-02 0.005059 0.288E-04 16723.0004 + 73 -229.380776 0.314E-03 0.356563 0.360E-02 0.005059 0.284E-04 16757.3371 + 74 -229.380774 0.310E-03 0.356504 0.355E-02 0.005060 0.280E-04 16855.2787 + 75 -229.380818 0.309E-03 0.357009 0.354E-02 0.005063 0.279E-04 16887.3555 + 76 -229.380888 0.313E-03 0.357797 0.358E-02 0.005070 0.284E-04 16927.0570 + 77 -229.380929 0.311E-03 0.358312 0.357E-02 0.005073 0.281E-04 17022.2524 + 78 -229.380911 0.308E-03 0.358126 0.353E-02 0.005071 0.279E-04 17079.4206 + 79 -229.380965 0.309E-03 0.358653 0.353E-02 0.005077 0.282E-04 17096.9933 + 80 -229.381051 0.317E-03 0.359576 0.360E-02 0.005085 0.290E-04 17194.9440 + 81 -229.381086 0.315E-03 0.359979 0.358E-02 0.005088 0.288E-04 17222.6480 + 82 -229.381081 0.311E-03 0.359973 0.354E-02 0.005087 0.284E-04 17293.6784 + 83 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0.913E-04 0.366058 0.103E-02 0.005123 0.846E-05 31821.8123 + 873 -229.381559 0.913E-04 0.366018 0.103E-02 0.005123 0.846E-05 31826.0592 + 874 -229.381556 0.909E-04 0.366013 0.103E-02 0.005122 0.842E-05 31830.8659 + 876 -229.381566 0.911E-04 0.366131 0.103E-02 0.005123 0.843E-05 31847.2177 + 878 -229.381562 0.909E-04 0.366092 0.103E-02 0.005123 0.841E-05 31852.1950 + 879 -229.381562 0.908E-04 0.366091 0.103E-02 0.005122 0.840E-05 31872.6032 + 881 -229.381560 0.909E-04 0.366074 0.103E-02 0.005122 0.840E-05 31877.6702 + 882 -229.381566 0.909E-04 0.366131 0.103E-02 0.005123 0.841E-05 31881.0615 + 883 -229.381563 0.909E-04 0.366099 0.103E-02 0.005123 0.841E-05 31898.2317 + 884 -229.381557 0.910E-04 0.366033 0.103E-02 0.005122 0.841E-05 31906.5418 + 885 -229.381564 0.911E-04 0.366106 0.103E-02 0.005123 0.843E-05 31923.3404 + 886 -229.381564 0.910E-04 0.366109 0.103E-02 0.005123 0.842E-05 31927.5577 + 887 -229.381568 0.910E-04 0.366150 0.103E-02 0.005123 0.843E-05 31945.3445 + 888 -229.381567 0.909E-04 0.366135 0.103E-02 0.005123 0.842E-05 31948.0602 + 889 -229.381567 0.908E-04 0.366142 0.103E-02 0.005123 0.841E-05 31969.7421 + 891 -229.381565 0.906E-04 0.366127 0.102E-02 0.005123 0.839E-05 31973.2070 + 892 -229.381563 0.905E-04 0.366095 0.102E-02 0.005123 0.838E-05 31995.6230 + 894 -229.381564 0.905E-04 0.366097 0.102E-02 0.005123 0.838E-05 32002.4533 + 895 -229.381560 0.904E-04 0.366061 0.102E-02 0.005123 0.837E-05 32007.6457 + 896 -229.381561 0.903E-04 0.366068 0.102E-02 0.005123 0.836E-05 32021.1904 + 897 -229.381566 0.904E-04 0.366119 0.102E-02 0.005123 0.837E-05 32023.2921 + 898 -229.381561 0.904E-04 0.366073 0.102E-02 0.005123 0.837E-05 32031.5058 + 899 -229.381568 0.905E-04 0.366148 0.102E-02 0.005123 0.838E-05 32045.7796 + 901 -229.381561 0.904E-04 0.366069 0.102E-02 0.005123 0.838E-05 32058.5509 + 902 -229.381564 0.904E-04 0.366107 0.102E-02 0.005123 0.837E-05 32070.3404 + 903 -229.381560 0.904E-04 0.366063 0.102E-02 0.005122 0.837E-05 32072.7915 + 904 -229.381559 0.903E-04 0.366057 0.102E-02 0.005122 0.836E-05 32080.3717 + 905 -229.381556 0.903E-04 0.366015 0.102E-02 0.005122 0.836E-05 32098.9881 + 909 -229.381560 0.899E-04 0.366060 0.102E-02 0.005123 0.833E-05 32103.4411 + 910 -229.381559 0.898E-04 0.366048 0.101E-02 0.005122 0.832E-05 32108.2754 + 911 -229.381558 0.897E-04 0.366034 0.101E-02 0.005122 0.831E-05 32122.6710 + 912 -229.381558 0.896E-04 0.366033 0.101E-02 0.005122 0.831E-05 32126.2500 + 913 -229.381554 0.896E-04 0.365989 0.101E-02 0.005122 0.831E-05 32128.6570 + 914 -229.381553 0.895E-04 0.365983 0.101E-02 0.005122 0.830E-05 32132.1889 + 915 -229.381551 0.895E-04 0.365965 0.101E-02 0.005122 0.829E-05 32151.7898 + 918 -229.381549 0.893E-04 0.365937 0.101E-02 0.005121 0.827E-05 32162.2351 + 919 -229.381547 0.892E-04 0.365922 0.101E-02 0.005121 0.826E-05 32177.6793 + 920 -229.381546 0.891E-04 0.365911 0.101E-02 0.005121 0.826E-05 32185.6935 + 921 -229.381545 0.890E-04 0.365906 0.100E-02 0.005121 0.825E-05 32191.2188 + 922 -229.381545 0.889E-04 0.365899 0.100E-02 0.005121 0.824E-05 32201.1011 + 923 -229.381542 0.889E-04 0.365869 0.100E-02 0.005121 0.824E-05 32203.5860 + 924 -229.381545 0.888E-04 0.365899 0.100E-02 0.005121 0.823E-05 32205.7773 + 925 -229.381544 0.887E-04 0.365890 0.100E-02 0.005121 0.822E-05 32212.9983 + 926 -229.381541 0.887E-04 0.365863 0.100E-02 0.005121 0.822E-05 32230.7866 + 929 -229.381548 0.886E-04 0.365927 0.999E-03 0.005121 0.821E-05 32236.2682 + 930 -229.381547 0.885E-04 0.365912 0.998E-03 0.005121 0.820E-05 32240.6737 + 931 -229.381545 0.884E-04 0.365898 0.997E-03 0.005121 0.819E-05 32256.4871 + 933 -229.381544 0.883E-04 0.365882 0.996E-03 0.005121 0.819E-05 32268.1794 + 934 -229.381541 0.882E-04 0.365847 0.996E-03 0.005121 0.818E-05 32281.4399 + 936 -229.381547 0.882E-04 0.365924 0.995E-03 0.005121 0.817E-05 32293.6239 + 937 -229.381548 0.881E-04 0.365928 0.994E-03 0.005121 0.816E-05 32306.3405 + 938 -229.381544 0.880E-04 0.365893 0.994E-03 0.005121 0.816E-05 32311.7562 + 939 -229.381545 0.880E-04 0.365896 0.993E-03 0.005121 0.815E-05 32317.2346 + 940 -229.381540 0.880E-04 0.365847 0.993E-03 0.005121 0.815E-05 32320.5084 + 941 -229.381539 0.879E-04 0.365833 0.992E-03 0.005121 0.814E-05 32331.6239 + 943 -229.381538 0.877E-04 0.365817 0.990E-03 0.005120 0.813E-05 32343.9746 + 945 -229.381537 0.875E-04 0.365803 0.988E-03 0.005120 0.811E-05 32360.6725 + 946 -229.381535 0.875E-04 0.365780 0.987E-03 0.005120 0.810E-05 32368.2915 + 947 -229.381536 0.874E-04 0.365796 0.987E-03 0.005120 0.810E-05 32382.2968 + 948 -229.381534 0.873E-04 0.365780 0.986E-03 0.005120 0.809E-05 32383.5071 + 949 -229.381537 0.872E-04 0.365809 0.985E-03 0.005120 0.808E-05 32391.5065 + 950 -229.381534 0.872E-04 0.365780 0.984E-03 0.005120 0.808E-05 32407.2377 + 951 -229.381533 0.871E-04 0.365768 0.983E-03 0.005120 0.807E-05 32412.4388 + 952 -229.381539 0.872E-04 0.365841 0.985E-03 0.005120 0.808E-05 32420.9179 + 953 -229.381539 0.871E-04 0.365845 0.984E-03 0.005120 0.807E-05 32431.6521 + 955 -229.381539 0.870E-04 0.365834 0.982E-03 0.005121 0.806E-05 32441.3493 + 956 -229.381540 0.869E-04 0.365833 0.981E-03 0.005121 0.805E-05 32445.9945 + 957 -229.381533 0.865E-04 0.365764 0.977E-03 0.005120 0.800E-05 32454.3311 + 958 -229.381534 0.864E-04 0.365775 0.976E-03 0.005120 0.800E-05 32461.7689 + 959 -229.381533 0.863E-04 0.365757 0.975E-03 0.005120 0.799E-05 32471.1276 + 960 -229.381531 0.862E-04 0.365736 0.975E-03 0.005120 0.798E-05 32478.8098 + 962 -229.381537 0.862E-04 0.365804 0.974E-03 0.005120 0.798E-05 32489.4825 + 963 -229.381534 0.862E-04 0.365767 0.974E-03 0.005120 0.797E-05 32491.8943 + 964 -229.381536 0.861E-04 0.365784 0.973E-03 0.005120 0.797E-05 32501.6779 + 965 -229.381536 0.860E-04 0.365789 0.972E-03 0.005120 0.796E-05 32505.6295 + 966 -229.381540 0.860E-04 0.365824 0.972E-03 0.005121 0.796E-05 32516.9234 + 967 -229.381538 0.859E-04 0.365797 0.971E-03 0.005120 0.795E-05 32525.0424 + 969 -229.381542 0.859E-04 0.365858 0.971E-03 0.005121 0.795E-05 32530.2056 + 970 -229.381538 0.859E-04 0.365817 0.971E-03 0.005120 0.795E-05 32534.0958 + 971 -229.381540 0.858E-04 0.365839 0.970E-03 0.005121 0.794E-05 32550.6965 + 974 -229.381545 0.859E-04 0.365886 0.971E-03 0.005121 0.796E-05 32563.8299 + 975 -229.381543 0.859E-04 0.365867 0.970E-03 0.005121 0.795E-05 32576.0252 + 978 -229.381543 0.857E-04 0.365878 0.969E-03 0.005121 0.793E-05 32580.9182 + 979 -229.381541 0.856E-04 0.365858 0.968E-03 0.005121 0.792E-05 32587.6948 + 980 -229.381542 0.855E-04 0.365869 0.967E-03 0.005121 0.791E-05 32600.5574 + 983 -229.381540 0.853E-04 0.365829 0.965E-03 0.005121 0.789E-05 32604.3202 + 984 -229.381545 0.853E-04 0.365884 0.965E-03 0.005121 0.789E-05 32625.8286 + 985 -229.381546 0.853E-04 0.365902 0.965E-03 0.005121 0.789E-05 32630.9651 + 986 -229.381546 0.852E-04 0.365901 0.964E-03 0.005121 0.788E-05 32640.0346 + 987 -229.381543 0.852E-04 0.365867 0.963E-03 0.005121 0.788E-05 32649.9228 + 989 -229.381540 0.850E-04 0.365833 0.962E-03 0.005121 0.786E-05 32653.0141 + 990 -229.381536 0.850E-04 0.365788 0.962E-03 0.005120 0.787E-05 32655.1453 + 991 -229.381533 0.850E-04 0.365754 0.961E-03 0.005120 0.786E-05 32662.5573 + 992 -229.381532 0.849E-04 0.365740 0.960E-03 0.005120 0.786E-05 32673.3328 + 995 -229.381532 0.849E-04 0.365745 0.961E-03 0.005120 0.785E-05 32678.1863 + 996 -229.381535 0.848E-04 0.365787 0.960E-03 0.005120 0.784E-05 32697.8828 + 998 -229.381532 0.847E-04 0.365762 0.959E-03 0.005120 0.783E-05 32703.3489 + 999 -229.381532 0.846E-04 0.365760 0.958E-03 0.005120 0.782E-05 32712.7536 + 1001 -229.381531 0.845E-04 0.365747 0.956E-03 0.005120 0.781E-05 32715.3563 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.119650797943858E-003 + ------- + +.. >>>>> [ RES MEM : 7.539410 GB ] [ VIRT MEM : 19.546810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49677.237240 s ] [ CPU TIME: 6308473.080021 s ] <<<<< .. + +* Number of generators 5242858 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.541027 GB ] [ VIRT MEM : 19.546810 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49677.353431 s ] [ CPU TIME: 6308473.196053 s ] <<<<< .. + +* Number of selectors 5242858 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9428937726053815 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.33917053 +# PT2 -0.04236030 0.00008446 +# rPT2 -0.04214454 0.00008403 +# +# E+PT2 -229.38153084 0.00008446 +# E+rPT2 -229.38131507 0.00008403 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.610011139968506E-003 + E = -229.339170534164 + Variance = 0.365747242974779 +/- 9.559475682838604E-004 + PT norm = 7.155173511483741E-002 +/- 5.457750589415131E-005 + PT2 = -4.236030377448220E-002 +/- 8.446338739078572E-005 + rPT2 = -4.214453845455437E-002 +/- 8.403316692070637E-005 + E+PT2 = -229.381530837938 +/- 8.446338739078572E-005 + E+rPT2 = -229.381315072618 +/- 8.403316692070637E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.120008596213 + Vee = 238.486154910530 + Vecp = 0.000000000000000E+000 + T = 229.186453388312 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0484 -229.40876503 + -0.0547 -229.41004699 + -0.0617 -229.40929456 + -0.0689 -229.40947314 + -0.0772 -229.40970115 + -0.0872 -229.41006941 + -0.1009 -229.40945116 + =========== =================== + +* Number of unique alpha determinants 537895 +* Number of unique beta determinants 537864 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.151558 GB ] [ VIRT MEM : 20.278194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50140.397047 s ] [ CPU TIME: 6355648.811351 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.51101893186569 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3391705342 0.002610 0.121E-02 + 1 -229.3486951340 0.002371 0.142E-03 + 2 -229.3489400343 0.002466 0.141E-04 + 3 -229.3489773148 0.002501 0.162E-05 + 4 -229.3489855196 0.002508 0.342E-06 + 5 -229.3489877899 0.002507 0.111E-06 + 6 -229.3489885107 0.002508 0.344E-07 + 7 -229.3489887286 0.002509 0.943E-08 + 8 -229.3489887846 0.002509 0.246E-08 + 9 -229.3489887988 0.002509 0.681E-09 + 10 -229.3489888026 0.002509 0.200E-09 + 11 -229.3489888038 0.002509 0.584E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.522152 GB ] [ VIRT MEM : 34.328987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54412.566748 s ] [ CPU TIME: 6851965.908861 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.037720 GB ] [ VIRT MEM : 20.149281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54413.634711 s ] [ CPU TIME: 6851976.618572 s ] <<<<< .. + +* Energy of state 1 -229.3489888037743 +* S^2 of state 1 0.2508907218273020E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.028557 GB ] [ VIRT MEM : 20.149281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54467.473793 s ] [ CPU TIME: 6852553.694929 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.426014 GB ] [ VIRT MEM : 18.527702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54470.979502 s ] [ CPU TIME: 6852779.027167 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3489888037743 + +.. >>>>> [ RES MEM : 8.014576 GB ] [ VIRT MEM : 20.217163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54476.141923 s ] [ CPU TIME: 6853310.796943 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.014576 GB ] [ VIRT MEM : 20.217163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54476.381313 s ] [ CPU TIME: 6853311.036210 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 638 +* Number of tasks 10977203 +* Number of fragmented tasks 10159 +* Number of threads for PT2 128 +* Memory (Gb) 33.22952973637730 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.383914 0.274E-02 0.306421 0.292E-01 0.004148 0.271E-03 8154.9765 + 4 -229.384463 0.193E-02 0.312487 0.207E-01 0.004199 0.190E-03 9827.6796 + 5 -229.384318 0.146E-02 0.311284 0.156E-01 0.004186 0.142E-03 11330.5975 + 6 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0.004316 0.673E-05 74663.9369 + 1572 -229.385513 0.732E-04 0.323102 0.835E-03 0.004316 0.673E-05 74687.2305 + 1577 -229.385513 0.731E-04 0.323097 0.834E-03 0.004316 0.672E-05 74689.0776 + 1578 -229.385515 0.731E-04 0.323113 0.834E-03 0.004316 0.672E-05 74691.2796 + 1579 -229.385515 0.730E-04 0.323114 0.833E-03 0.004316 0.671E-05 74700.6333 + 1580 -229.385513 0.730E-04 0.323094 0.833E-03 0.004316 0.671E-05 74719.0085 + 1585 -229.385516 0.730E-04 0.323134 0.833E-03 0.004316 0.670E-05 74720.5703 + 1587 -229.385515 0.729E-04 0.323131 0.832E-03 0.004316 0.670E-05 74723.5252 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.315708585240916E-003 + ------- + +.. >>>>> [ RES MEM : 9.179062 GB ] [ VIRT MEM : 21.742569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129240.401687 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.123684 GB ] [ VIRT MEM : 21.686481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129240.650794 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9509897330675330 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.34898880 +# PT2 -0.03652473 0.00007288 +# rPT2 -0.03636777 0.00007256 +# +# E+PT2 -229.38551353 0.00007288 +# E+rPT2 -229.38535658 0.00007256 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.508907218273020E-003 + E = -229.348988803774 + Variance = 0.323110799848328 +/- 8.315234689270137E-004 + PT norm = 6.569405289096507E-002 +/- 5.093943583010000E-005 + PT2 = -3.652472740966105E-002 +/- 7.287815024375383E-005 + rPT2 = -3.636777469219583E-002 +/- 7.256498093255535E-005 + E+PT2 = -229.385513531184 +/- 7.287815024375383E-005 + E+rPT2 = -229.385356578467 +/- 7.256498093255535E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.129561352181 + Vee = 238.464474846940 + Vecp = 0.000000000000000E+000 + T = 229.207867938260 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0421 -229.41079999 + -0.0484 -229.40982441 + -0.0547 -229.41017076 + -0.0617 -229.40965706 + -0.0689 -229.40968685 + -0.0772 -229.40980188 + -0.0872 -229.41005688 + =========== =================== + +* Number of unique alpha determinants 919966 +* Number of unique beta determinants 919756 +* Saved determinants 20971520 + +.. >>>>> [ RES MEM : 12.463291 GB ] [ VIRT MEM : 26.997551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131032.305683 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.20398440584540 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3489888038 0.002509 0.110E-02 + 1 -229.3578407277 0.002194 0.132E-03 + 2 -229.3580811258 0.002281 0.143E-04 + 3 -229.3581176757 0.002312 0.167E-05 + 4 -229.3581261456 0.002316 0.369E-06 + 5 -229.3581285286 0.002313 0.118E-06 + 6 -229.3581293018 0.002313 0.385E-07 + 7 -229.3581295477 0.002313 0.112E-07 + 8 -229.3581296163 0.002313 0.316E-08 + 9 -229.3581296349 0.002313 0.914E-09 + 10 -229.3581296401 0.002313 0.270E-09 + 11 -229.3581296417 0.002313 0.812E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.278782 GB ] [ VIRT MEM : 55.185066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150709.754895 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.309975 GB ] [ VIRT MEM : 26.825672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150711.824458 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.3581296417025 +* S^2 of state 1 0.2313413136666016E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.301697 GB ] [ VIRT MEM : 26.825672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150818.228152 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971451 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.378208 GB ] [ VIRT MEM : 24.177696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150825.052524 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971451 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3581296417025 + +.. >>>>> [ RES MEM : 14.675610 GB ] [ VIRT MEM : 27.662090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150834.955063 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971451 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.675610 GB ] [ VIRT MEM : 27.662090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150835.424962 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971451 +* pt2_n_tasks_max 638 +* Number of tasks 21478820 +* Number of fragmented tasks 10796 +* Number of threads for PT2 128 +* Memory (Gb) 34.37288759190589 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.386932 0.160E-02 0.260224 0.205E-01 0.003371 0.134E-03 15098.5925 + 4 -229.386433 0.120E-02 0.253479 0.156E-01 0.003325 0.102E-03 18263.5517 + 5 -229.387170 0.120E-02 0.261814 0.148E-01 0.003392 0.105E-03 20990.0120 + 6 -229.387177 0.968E-03 0.262326 0.119E-01 0.003380 0.854E-04 23985.0599 + 7 -229.386832 0.891E-03 0.258182 0.109E-01 0.003350 0.786E-04 26182.1150 + 8 -229.387063 0.803E-03 0.261347 0.994E-02 0.003369 0.702E-04 28962.6245 + 9 -229.387012 0.712E-03 0.260789 0.878E-02 0.003364 0.629E-04 31471.6330 + 10 -229.386835 0.659E-03 0.258713 0.809E-02 0.003347 0.585E-04 31758.3004 + 11 -229.386884 0.598E-03 0.258954 0.731E-02 0.003352 0.531E-04 32365.8683 + 12 -229.387020 0.564E-03 0.259939 0.678E-02 0.003367 0.507E-04 33908.7983 + 13 -229.387196 0.547E-03 0.262055 0.658E-02 0.003382 0.488E-04 34452.8704 + 14 -229.387397 0.545E-03 0.264662 0.664E-02 0.003399 0.482E-04 36100.8561 + 15 -229.387603 0.549E-03 0.267326 0.674E-02 0.003412 0.467E-04 36962.2310 + 16 -229.388122 0.739E-03 0.272704 0.839E-02 0.003462 0.672E-04 37163.2717 + 17 -229.388389 0.744E-03 0.275267 0.830E-02 0.003492 0.700E-04 37605.6743 + 18 -229.388539 0.719E-03 0.276895 0.801E-02 0.003508 0.680E-04 38475.8326 + 19 -229.388354 0.705E-03 0.274808 0.786E-02 0.003491 0.666E-04 40227.6037 + 20 -229.388525 0.691E-03 0.276182 0.759E-02 0.003511 0.664E-04 42129.7855 + 21 -229.388548 0.658E-03 0.276167 0.721E-02 0.003516 0.633E-04 42374.6229 + 22 -229.388549 0.627E-03 0.276006 0.688E-02 0.003518 0.604E-04 42855.4951 + 23 -229.388362 0.626E-03 0.273795 0.693E-02 0.003501 0.599E-04 43404.9215 + 24 -229.388437 0.604E-03 0.274384 0.666E-02 0.003510 0.580E-04 44292.8743 + 25 -229.388401 0.580E-03 0.273824 0.641E-02 0.003509 0.556E-04 44715.6264 + 26 -229.388458 0.560E-03 0.274224 0.617E-02 0.003516 0.538E-04 45071.3923 + 27 -229.388564 0.549E-03 0.274954 0.598E-02 0.003530 0.535E-04 46676.7639 + 28 -229.388604 0.531E-03 0.275399 0.578E-02 0.003534 0.517E-04 47996.2262 + 29 -229.388550 0.513E-03 0.274911 0.557E-02 0.003527 0.502E-04 49424.8666 + 30 -229.388533 0.495E-03 0.274828 0.538E-02 0.003524 0.486E-04 50746.6119 + 31 -229.388533 0.480E-03 0.274658 0.521E-02 0.003526 0.471E-04 51144.0328 + 32 -229.388525 0.465E-03 0.274457 0.505E-02 0.003525 0.456E-04 52133.1778 + 33 -229.388702 0.485E-03 0.276594 0.535E-02 0.003541 0.468E-04 52570.9538 + 34 -229.388741 0.472E-03 0.276901 0.520E-02 0.003545 0.456E-04 53870.2404 + 35 -229.388824 0.466E-03 0.277521 0.509E-02 0.003556 0.455E-04 54276.0758 + 36 -229.388885 0.455E-03 0.278098 0.496E-02 0.003562 0.445E-04 54725.9850 + 37 -229.388831 0.446E-03 0.277586 0.485E-02 0.003556 0.437E-04 55068.7388 + 38 -229.388896 0.440E-03 0.278797 0.487E-02 0.003557 0.427E-04 55389.0920 + 39 -229.388977 0.436E-03 0.280068 0.492E-02 0.003562 0.418E-04 55747.1534 + 40 -229.388974 0.426E-03 0.280022 0.481E-02 0.003561 0.409E-04 56287.5303 + 41 -229.388978 0.416E-03 0.279983 0.469E-02 0.003564 0.399E-04 57296.2407 + 42 -229.389148 0.440E-03 0.281788 0.493E-02 0.003580 0.423E-04 58175.5803 + 43 -229.389257 0.442E-03 0.282791 0.490E-02 0.003592 0.429E-04 59179.9369 + 44 -229.389279 0.433E-03 0.283212 0.480E-02 0.003592 0.419E-04 59406.0734 + 45 -229.389254 0.424E-03 0.282715 0.472E-02 0.003592 0.410E-04 59828.0411 + 46 -229.389182 0.420E-03 0.281833 0.470E-02 0.003587 0.405E-04 60050.0173 + 47 -229.389047 0.434E-03 0.280446 0.483E-02 0.003573 0.417E-04 60817.6705 + 48 -229.389070 0.426E-03 0.280626 0.473E-02 0.003575 0.409E-04 61180.8178 + 49 -229.389010 0.421E-03 0.280012 0.468E-02 0.003569 0.405E-04 61636.0497 + 50 -229.389038 0.413E-03 0.280513 0.460E-02 0.003570 0.396E-04 62127.2175 + 51 -229.389097 0.409E-03 0.281432 0.461E-02 0.003574 0.389E-04 62548.6402 + 52 -229.389094 0.401E-03 0.281247 0.452E-02 0.003575 0.382E-04 62900.1220 + 53 -229.389218 0.414E-03 0.282682 0.467E-02 0.003586 0.393E-04 63177.0114 + 54 -229.389142 0.413E-03 0.281860 0.465E-02 0.003578 0.393E-04 63530.8324 + 55 -229.389081 0.410E-03 0.281148 0.462E-02 0.003573 0.389E-04 63795.8246 + 56 -229.389127 0.404E-03 0.281640 0.456E-02 0.003578 0.383E-04 63910.5630 + 57 -229.389128 0.397E-03 0.281608 0.448E-02 0.003578 0.377E-04 63970.1838 + 58 -229.389054 0.397E-03 0.280912 0.446E-02 0.003570 0.379E-04 64335.5800 + 59 -229.388960 0.401E-03 0.279771 0.453E-02 0.003563 0.379E-04 64413.7557 + 60 -229.388982 0.395E-03 0.279803 0.445E-02 0.003567 0.375E-04 64588.2103 + 61 -229.389010 0.390E-03 0.280087 0.439E-02 0.003569 0.370E-04 64775.3395 + 62 -229.388960 0.388E-03 0.279526 0.437E-02 0.003564 0.368E-04 65024.0474 + 63 -229.389065 0.396E-03 0.280833 0.450E-02 0.003573 0.373E-04 65383.6084 + 64 -229.389065 0.390E-03 0.280835 0.443E-02 0.003573 0.367E-04 65457.7727 + 65 -229.389188 0.403E-03 0.282064 0.453E-02 0.003586 0.383E-04 65585.9840 + 66 -229.389190 0.397E-03 0.282169 0.446E-02 0.003585 0.377E-04 65632.0712 + 67 -229.389150 0.393E-03 0.281757 0.441E-02 0.003581 0.374E-04 65858.8525 + 68 -229.389056 0.399E-03 0.280629 0.448E-02 0.003573 0.378E-04 66099.2269 + 69 -229.389049 0.393E-03 0.280439 0.442E-02 0.003574 0.372E-04 66426.2829 + 70 -229.389051 0.388E-03 0.280348 0.436E-02 0.003575 0.367E-04 66496.0398 + 71 -229.389061 0.382E-03 0.280518 0.430E-02 0.003576 0.362E-04 66840.2004 + 72 -229.389049 0.377E-03 0.280392 0.424E-02 0.003574 0.357E-04 66858.0299 + 73 -229.389019 0.371E-03 0.280047 0.418E-02 0.003571 0.352E-04 67013.1064 + 74 -229.388957 0.372E-03 0.279285 0.419E-02 0.003566 0.351E-04 67404.1972 + 75 -229.388959 0.367E-03 0.279244 0.413E-02 0.003567 0.346E-04 67556.3471 + 76 -229.388982 0.362E-03 0.279298 0.408E-02 0.003571 0.344E-04 67752.9623 + 77 -229.388984 0.357E-03 0.279386 0.402E-02 0.003570 0.339E-04 68133.9916 + 78 -229.389012 0.354E-03 0.279846 0.399E-02 0.003571 0.335E-04 68410.9192 + 79 -229.389025 0.349E-03 0.279952 0.394E-02 0.003572 0.331E-04 68477.1721 + 80 -229.389044 0.346E-03 0.280102 0.390E-02 0.003575 0.328E-04 68860.0674 + 81 -229.389031 0.342E-03 0.279984 0.385E-02 0.003573 0.324E-04 68995.1764 + 82 -229.389116 0.348E-03 0.280747 0.388E-02 0.003583 0.333E-04 69249.8676 + 83 -229.389074 0.348E-03 0.280327 0.387E-02 0.003578 0.333E-04 69268.2927 + 84 -229.389058 0.344E-03 0.280250 0.383E-02 0.003575 0.330E-04 69558.9655 + 85 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0.316E-03 0.280676 0.353E-02 0.003579 0.300E-04 72385.6808 + 99 -229.389114 0.313E-03 0.280798 0.350E-02 0.003580 0.297E-04 72389.8630 + 100 -229.389062 0.314E-03 0.280156 0.352E-02 0.003576 0.297E-04 72561.9769 + 101 -229.389090 0.312E-03 0.280498 0.351E-02 0.003578 0.295E-04 72684.2663 + 102 -229.389076 0.309E-03 0.280301 0.348E-02 0.003578 0.292E-04 72733.0538 + 103 -229.389088 0.307E-03 0.280370 0.345E-02 0.003580 0.290E-04 73088.8422 + 104 -229.389110 0.305E-03 0.280675 0.343E-02 0.003581 0.288E-04 73446.5259 + 105 -229.389119 0.302E-03 0.280810 0.340E-02 0.003582 0.285E-04 73720.1872 + 106 -229.389123 0.299E-03 0.280961 0.337E-02 0.003581 0.282E-04 73747.2911 + 107 -229.389099 0.297E-03 0.280729 0.334E-02 0.003579 0.281E-04 73881.4936 + 109 -229.389111 0.293E-03 0.280902 0.330E-02 0.003579 0.277E-04 74016.0330 + 110 -229.389097 0.291E-03 0.280733 0.327E-02 0.003578 0.274E-04 74237.2262 + 111 -229.389133 0.290E-03 0.281208 0.328E-02 0.003581 0.273E-04 74570.5538 + 112 -229.389152 0.288E-03 0.281413 0.325E-02 0.003583 0.271E-04 74594.7101 + 113 -229.389134 0.286E-03 0.281208 0.323E-02 0.003581 0.269E-04 74877.5935 + 114 -229.389129 0.284E-03 0.281154 0.320E-02 0.003580 0.267E-04 75181.1766 + 115 -229.389104 0.282E-03 0.280929 0.318E-02 0.003578 0.266E-04 75372.6131 + 116 -229.389119 0.280E-03 0.281052 0.316E-02 0.003579 0.265E-04 75386.5726 + 117 -229.389083 0.280E-03 0.280677 0.315E-02 0.003576 0.265E-04 75444.1154 + 118 -229.389078 0.279E-03 0.280692 0.314E-02 0.003574 0.263E-04 75616.6324 + 119 -229.389052 0.277E-03 0.280425 0.312E-02 0.003571 0.262E-04 75702.1755 + 120 -229.389078 0.276E-03 0.280716 0.311E-02 0.003574 0.261E-04 76050.6836 + 121 -229.389096 0.275E-03 0.280951 0.309E-02 0.003575 0.259E-04 76068.9266 + 122 -229.389144 0.277E-03 0.281461 0.311E-02 0.003580 0.261E-04 76308.0163 + 123 -229.389183 0.277E-03 0.281938 0.312E-02 0.003583 0.261E-04 76656.3198 + 124 -229.389151 0.277E-03 0.281563 0.312E-02 0.003580 0.260E-04 77016.0702 + 125 -229.389153 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0.175E-03 0.281554 0.199E-02 0.003574 0.163E-04 ********** + 341 -229.389111 0.175E-03 0.281476 0.198E-02 0.003573 0.163E-04 ********** + 342 -229.389104 0.175E-03 0.281390 0.198E-02 0.003573 0.162E-04 ********** + 343 -229.389114 0.174E-03 0.281489 0.197E-02 0.003574 0.162E-04 ********** + 344 -229.389116 0.174E-03 0.281530 0.197E-02 0.003574 0.161E-04 ********** + 345 -229.389115 0.173E-03 0.281505 0.196E-02 0.003574 0.161E-04 ********** + 346 -229.389111 0.173E-03 0.281435 0.196E-02 0.003574 0.161E-04 ********** + 347 -229.389115 0.172E-03 0.281475 0.195E-02 0.003574 0.160E-04 ********** + 348 -229.389101 0.172E-03 0.281319 0.195E-02 0.003573 0.160E-04 ********** + 349 -229.389098 0.172E-03 0.281282 0.195E-02 0.003573 0.160E-04 ********** + 350 -229.389116 0.172E-03 0.281476 0.195E-02 0.003574 0.160E-04 ********** + 351 -229.389119 0.172E-03 0.281505 0.195E-02 0.003574 0.160E-04 ********** + 352 -229.389108 0.172E-03 0.281400 0.195E-02 0.003573 0.160E-04 ********** + 353 -229.389110 0.171E-03 0.281418 0.194E-02 0.003574 0.159E-04 ********** + 356 -229.389111 0.171E-03 0.281398 0.193E-02 0.003574 0.159E-04 ********** + 357 -229.389101 0.171E-03 0.281284 0.193E-02 0.003573 0.159E-04 ********** + 358 -229.389123 0.172E-03 0.281542 0.194E-02 0.003575 0.159E-04 ********** + 359 -229.389137 0.172E-03 0.281707 0.195E-02 0.003576 0.159E-04 ********** + 360 -229.389144 0.171E-03 0.281787 0.194E-02 0.003577 0.159E-04 ********** + 361 -229.389150 0.171E-03 0.281848 0.194E-02 0.003577 0.159E-04 ********** + 362 -229.389140 0.171E-03 0.281760 0.193E-02 0.003576 0.159E-04 ********** + 363 -229.389137 0.170E-03 0.281712 0.193E-02 0.003576 0.158E-04 ********** + 364 -229.389137 0.170E-03 0.281702 0.192E-02 0.003576 0.158E-04 ********** + 365 -229.389150 0.170E-03 0.281843 0.192E-02 0.003577 0.158E-04 ********** + 366 -229.389145 0.170E-03 0.281786 0.192E-02 0.003577 0.157E-04 ********** + 367 -229.389141 0.169E-03 0.281758 0.191E-02 0.003576 0.157E-04 ********** + 368 -229.389146 0.169E-03 0.281818 0.191E-02 0.003577 0.157E-04 ********** + 369 -229.389143 0.168E-03 0.281786 0.191E-02 0.003576 0.156E-04 ********** + 370 -229.389147 0.168E-03 0.281810 0.190E-02 0.003577 0.156E-04 ********** diff --git a/output/furan.nofci.out b/output/furan.nofci.out new file mode 100644 index 0000000..6c0c204 --- /dev/null +++ b/output/furan.nofci.out @@ -0,0 +1,8078 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform furan + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 27/05/2021 23:40:34 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : furan + + +Task server running : tcp://10.131.16.192:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000431 s ] [ CPU TIME: 0.022472 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084262 s ] [ CPU TIME: 0.276315 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107785 s ] [ CPU TIME: 3.266665 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130230 s ] [ CPU TIME: 6.118009 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131881 s ] [ CPU TIME: 6.328390 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136573 s ] [ CPU TIME: 6.918326 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137475 s ] [ CPU TIME: 7.033140 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138216 s ] [ CPU TIME: 7.127285 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142687 s ] [ CPU TIME: 7.657453 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146703 s ] [ CPU TIME: 8.149300 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.150871 s ] [ CPU TIME: 8.629226 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152091 s ] [ CPU TIME: 8.783341 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017059 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155607 s ] [ CPU TIME: 9.224846 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.268333 s ] [ CPU TIME: 19.231624 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.270892 s ] [ CPU TIME: 19.560515 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.274225 s ] [ CPU TIME: 19.984978 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.277301 s ] [ CPU TIME: 20.376566 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.279988 s ] [ CPU TIME: 20.718611 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0737 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 64.6799888610840 MB + Number of AO integrals : 5467665 + cpu time : 217.260091000000 s + wall time : 2.05038595199585 s ( x 105.960583073893 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.110409 GB ] [ VIRT MEM : 8.889374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.184757 s ] [ CPU TIME: 223.930182 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.623558 GB ] [ VIRT MEM : 11.257957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.571212 s ] [ CPU TIME: 236.213282 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.623558 GB ] [ VIRT MEM : 11.257957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.572002 s ] [ CPU TIME: 236.318533 s ] <<<<< .. + + 22.10526 % in 2.35892891883850 s 80.3779335021973 MB + Molecular integrals provided: + Size of MO map 80.4087944030762 MB + Number of MO integrals: 4410807 + cpu time : 264.956776000000 s + wall time : 3.12050008773804 s ( x 84.9084340811731 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.308618 s ] [ CPU TIME: 489.313961 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.312303 s ] [ CPU TIME: 489.782538 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.317636 s ] [ CPU TIME: 490.460506 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.445976 GB ] [ VIRT MEM : 9.326542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.318458 s ] [ CPU TIME: 490.565591 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.448906 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.322248 s ] [ CPU TIME: 491.049762 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.449398 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.333106 s ] [ CPU TIME: 492.426887 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.449398 GB ] [ VIRT MEM : 9.329529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.333809 s ] [ CPU TIME: 492.520121 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070335 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.475687 s ] [ CPU TIME: 510.664510 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070587 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.476404 s ] [ CPU TIME: 510.760089 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070587 GB ] [ VIRT MEM : 11.449776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.509471 s ] [ CPU TIME: 514.961330 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.530821 s ] [ CPU TIME: 517.680979 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.574373 s ] [ CPU TIME: 523.254317 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.075989 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.575151 s ] [ CPU TIME: 523.353900 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076477 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.620435 s ] [ CPU TIME: 529.147226 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.621478 s ] [ CPU TIME: 529.280313 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.621720 s ] [ CPU TIME: 529.312265 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297632074 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.076630 GB ] [ VIRT MEM : 11.509884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.628346 s ] [ CPU TIME: 530.153171 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082237 GB ] [ VIRT MEM : 11.516781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.656958 s ] [ CPU TIME: 533.789965 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.516914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.752091 s ] [ CPU TIME: 545.857207 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.752842 s ] [ CPU TIME: 545.955280 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.753544 s ] [ CPU TIME: 546.044041 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.754379 s ] [ CPU TIME: 546.149713 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.759107 s ] [ CPU TIME: 546.748297 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.759790 s ] [ CPU TIME: 546.838726 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.760714 s ] [ CPU TIME: 546.955185 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.761592 s ] [ CPU TIME: 547.067049 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.763128 s ] [ CPU TIME: 547.261359 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082458 GB ] [ VIRT MEM : 11.519901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.763771 s ] [ CPU TIME: 547.346604 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129047 GB ] [ VIRT MEM : 11.578552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.777745 s ] [ CPU TIME: 549.090666 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.129047 GB ] [ VIRT MEM : 11.578552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.778191 s ] [ CPU TIME: 549.148064 s ] <<<<< .. + +* Energy of state 1 -228.6403211124981 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.110410 s ] [ CPU TIME: 581.321419 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.111275 s ] [ CPU TIME: 581.432148 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.141489 s ] [ CPU TIME: 585.268063 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.129208 GB ] [ VIRT MEM : 11.578743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.142226 s ] [ CPU TIME: 585.362044 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.129948 GB ] [ VIRT MEM : 11.584728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.142825 s ] [ CPU TIME: 585.438932 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130169 GB ] [ VIRT MEM : 11.587807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.145124 s ] [ CPU TIME: 585.728499 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6403211124981 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135239 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.238550 s ] [ CPU TIME: 595.628708 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.365830 s ] [ CPU TIME: 610.992604 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.379586 s ] [ CPU TIME: 610.993024 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.380216 s ] [ CPU TIME: 610.993267 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135307 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.383349 s ] [ CPU TIME: 610.993493 s ] <<<<< .. + + Overlap of perturbed states: + 0.474947530633774 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4538115898147592E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.64032111 +# PT2 -0.97667698 0.00000000 +# rPT2 -0.66217744 0.00000000 +# +# E+PT2 -229.61699809 0.00000000 +# E+rPT2 -229.30249855 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.640321112498 + Variance = 2.49865004083786 +/- 0.000000000000000E+000 + PT norm = 0.689164371274208 +/- 0.000000000000000E+000 + PT2 = -0.976676980286356 +/- 0.000000000000000E+000 + rPT2 = -0.662177440214897 +/- 0.000000000000000E+000 + E+PT2 = -229.616998092784 +/- 0.000000000000000E+000 + E+rPT2 = -229.302498552713 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.135605 GB ] [ VIRT MEM : 11.591301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.598366 s ] [ CPU TIME: 611.209982 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -857.945157840858 + Vee = 239.592139167505 + Vecp = 0.000000000000000E+000 + T = 228.604467797647 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145779 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.652607 s ] [ CPU TIME: 617.960609 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.656046 s ] [ CPU TIME: 618.389052 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.666081 s ] [ CPU TIME: 619.657809 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.145782 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.780265 s ] [ CPU TIME: 634.142403 s ] <<<<< .. + +* Saved determinants 5 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.147408 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.917568 s ] [ CPU TIME: 651.585852 s ] <<<<< .. + +* Energy of state 1 -228.6687438579381 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.147591 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.109476 s ] [ CPU TIME: 675.967678 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.147591 GB ] [ VIRT MEM : 11.638222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.109884 s ] [ CPU TIME: 676.022994 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6687438579381 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.407947492471661 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3790704979464806E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.66874386 +# PT2 -0.90876539 0.00000000 +# rPT2 -0.64545403 0.00000000 +# +# E+PT2 -229.57750924 0.00000000 +# E+rPT2 -229.31419789 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.668743857938 + Variance = 2.43269334888187 +/- 0.000000000000000E+000 + PT norm = 0.638707673722229 +/- 0.000000000000000E+000 + PT2 = -0.908765386940970 +/- 0.000000000000000E+000 + rPT2 = -0.645454032767675 +/- 0.000000000000000E+000 + E+PT2 = -229.577509244879 +/- 0.000000000000000E+000 + E+rPT2 = -229.314197890706 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.034297989951 + Vee = 239.590525041085 + Vecp = 0.000000000000000E+000 + T = 228.666799327721 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6622 -229.76574372 + =========== =================== + +* Saved determinants 10 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.155441 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.597907 s ] [ CPU TIME: 731.454247 s ] <<<<< .. + +* Energy of state 1 -228.6924274813405 +* S^2 of state 1 0.4206092779258764E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.155457 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.768118 s ] [ CPU TIME: 753.079465 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 1.155457 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.768539 s ] [ CPU TIME: 753.136949 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6924274813405 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.352344172273148 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7245790039924234E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.69242748 +# PT2 -0.85025352 0.00000000 +# rPT2 -0.62872569 0.00000000 +# +# E+PT2 -229.54268101 0.00000000 +# E+rPT2 -229.32115317 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.206092779258764E-002 + E = -228.692427481341 + Variance = 2.37597213623591 +/- 0.000000000000000E+000 + PT norm = 0.593585859226067 +/- 0.000000000000000E+000 + PT2 = -0.850253523771686 +/- 0.000000000000000E+000 + rPT2 = -0.628725690696399 +/- 0.000000000000000E+000 + E+PT2 = -229.542681005112 +/- 0.000000000000000E+000 + E+rPT2 = -229.321153172037 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.100454779623 + Vee = 239.580039412147 + Vecp = 0.000000000000000E+000 + T = 228.719758122927 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6455 -229.58256366 + -0.6622 -229.67255341 + =========== =================== + +* Saved determinants 20 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.155869 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.289566 s ] [ CPU TIME: 813.022736 s ] <<<<< .. + +* Energy of state 1 -228.7112588051207 +* S^2 of state 1 0.4652960099477429E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.155884 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.364629 s ] [ CPU TIME: 822.555002 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.155884 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.365046 s ] [ CPU TIME: 822.609421 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7112588051207 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.324001635483334 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1001070914165759 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.71125881 +# PT2 -0.80868591 0.00000000 +# rPT2 -0.61078920 0.00000000 +# +# E+PT2 -229.51994471 0.00000000 +# E+rPT2 -229.32204801 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 4.652960099477429E-002 + E = -228.711258805121 + Variance = 2.31683658812614 +/- 0.000000000000000E+000 + PT norm = 0.569211415454165 +/- 0.000000000000000E+000 + PT2 = -0.808685906246569 +/- 0.000000000000000E+000 + rPT2 = -0.610789204917677 +/- 0.000000000000000E+000 + E+PT2 = -229.519944711367 +/- 0.000000000000000E+000 + E+rPT2 = -229.322048010038 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.101103913750 + Vee = 239.547766022505 + Vecp = 0.000000000000000E+000 + T = 228.733849322918 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6287 -229.35251983 + -0.6455 -229.46008840 + -0.6622 -229.55789193 + =========== =================== + +* Saved determinants 40 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.159832 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.786903 s ] [ CPU TIME: 868.811608 s ] <<<<< .. + +* Energy of state 1 -228.7307251143241 +* S^2 of state 1 0.5677287542580029E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.159885 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.844174 s ] [ CPU TIME: 876.062204 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 17 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.159885 GB ] [ VIRT MEM : 11.640491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.844596 s ] [ CPU TIME: 876.120144 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7307251143241 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.297828278060306 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1283101247953092 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.73072511 +# PT2 -0.77071186 0.00000000 +# rPT2 -0.59384733 0.00000000 +# +# E+PT2 -229.50143698 0.00000000 +# E+rPT2 -229.32457245 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.677287542580029E-002 + E = -228.730725114324 + Variance = 2.26611911342158 +/- 0.000000000000000E+000 + PT norm = 0.545736454765766 +/- 0.000000000000000E+000 + PT2 = -0.770711863708452 +/- 0.000000000000000E+000 + rPT2 = -0.593847334610657 +/- 0.000000000000000E+000 + E+PT2 = -229.501436978033 +/- 0.000000000000000E+000 + E+rPT2 = -229.324572448935 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.115366569245 + Vee = 239.519797834002 + Vecp = 0.000000000000000E+000 + T = 228.756613857712 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6108 -229.41305921 + -0.6287 -229.38221446 + -0.6455 -229.43487872 + -0.6622 -229.50668144 + =========== =================== + +* Saved determinants 80 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.162193 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.253612 s ] [ CPU TIME: 918.658515 s ] <<<<< .. + +* Energy of state 1 -228.7573560835107 +* S^2 of state 1 0.4035453631766561E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.330930 s ] [ CPU TIME: 928.422749 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 30 +* Number of unique alpha determinants 31 + +.. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 11.798737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.331420 s ] [ CPU TIME: 928.486947 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7573560835107 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.267515597026160 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1668663703771662 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.75735608 +# PT2 -0.72172164 0.00000000 +# rPT2 -0.56939863 0.00000000 +# +# E+PT2 -229.47907772 0.00000000 +# E+rPT2 -229.32675471 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 4.035453631766561E-002 + E = -228.757356083511 + Variance = 2.19175939549812 +/- 0.000000000000000E+000 + PT norm = 0.517219099633956 +/- 0.000000000000000E+000 + PT2 = -0.721721641472166 +/- 0.000000000000000E+000 + rPT2 = -0.569398627650395 +/- 0.000000000000000E+000 + E+PT2 = -229.479077724983 +/- 0.000000000000000E+000 + E+rPT2 = -229.326754711161 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.113018090492 + Vee = 239.474691124638 + Vecp = 0.000000000000000E+000 + T = 228.772741119136 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5938 -229.37757855 + -0.6108 -229.39068114 + -0.6287 -229.38315037 + -0.6455 -229.41318119 + -0.6622 -229.46419233 + =========== =================== + +* Saved determinants 160 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.169537 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.884419 s ] [ CPU TIME: 990.130218 s ] <<<<< .. + +* Energy of state 1 -228.7908724702933 +* S^2 of state 1 0.2549556552672708E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.169601 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.981419 s ] [ CPU TIME: 1002.341720 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 58 +* Number of unique alpha determinants 58 + +.. >>>>> [ RES MEM : 1.169601 GB ] [ VIRT MEM : 11.976624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.981921 s ] [ CPU TIME: 1002.408917 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7908724702933 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.235953457981411 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2147842374350461 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.79087247 +# PT2 -0.66674084 0.00000000 +# rPT2 -0.53945465 0.00000000 +# +# E+PT2 -229.45761331 0.00000000 +# E+rPT2 -229.33032712 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.549556552672708E-002 + E = -228.790872470293 + Variance = 2.09681816503331 +/- 0.000000000000000E+000 + PT norm = 0.485750407083114 +/- 0.000000000000000E+000 + PT2 = -0.666740841141765 +/- 0.000000000000000E+000 + rPT2 = -0.539454650849638 +/- 0.000000000000000E+000 + E+PT2 = -229.457613311435 +/- 0.000000000000000E+000 + E+rPT2 = -229.330327121143 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.125603680453 + Vee = 239.424672202401 + Vecp = 0.000000000000000E+000 + T = 228.801829244551 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5694 -229.39468575 + -0.5938 -229.38754913 + -0.6108 -229.39114567 + -0.6287 -229.38695785 + -0.6455 -229.40393190 + -0.6622 -229.43816915 + =========== =================== + +* Saved determinants 320 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.180012 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.175682 s ] [ CPU TIME: 1135.308244 s ] <<<<< .. + +* Energy of state 1 -228.8281564060541 +* S^2 of state 1 0.2108318669698188E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.180164 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.425266 s ] [ CPU TIME: 1166.833610 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 116 +* Number of unique alpha determinants 116 + +.. >>>>> [ RES MEM : 1.180164 GB ] [ VIRT MEM : 12.190090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.425901 s ] [ CPU TIME: 1166.917577 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8281564060541 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.207076985692095 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2677247348288972 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.82815641 +# PT2 -0.61027531 0.00000000 +# rPT2 -0.50558110 0.00000000 +# +# E+PT2 -229.43843171 0.00000000 +# E+rPT2 -229.33373750 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.108318669698188E-002 + E = -228.828156406054 + Variance = 1.98818117197317 +/- 0.000000000000000E+000 + PT norm = 0.455057123548346 +/- 0.000000000000000E+000 + PT2 = -0.610275308262874 +/- 0.000000000000000E+000 + rPT2 = -0.505581098386168 +/- 0.000000000000000E+000 + E+PT2 = -229.438431714317 +/- 0.000000000000000E+000 + E+rPT2 = -229.333737504440 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.112170567266 + Vee = 239.358198986950 + Vecp = 0.000000000000000E+000 + T = 228.817585411054 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5395 -229.38463932 + -0.5694 -229.38905356 + -0.5938 -229.38712300 + -0.6108 -229.38923968 + -0.6287 -229.38710481 + -0.6455 -229.39773074 + -0.6622 -229.42113894 + =========== =================== + +* Saved determinants 640 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.200073 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.746024 s ] [ CPU TIME: 1333.069581 s ] <<<<< .. + +* Energy of state 1 -228.8710775816982 +* S^2 of state 1 0.2991969694331944E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.200108 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.934622 s ] [ CPU TIME: 1356.771465 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 197 +* Number of unique alpha determinants 197 + +.. >>>>> [ RES MEM : 1.200214 GB ] [ VIRT MEM : 12.723484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.935394 s ] [ CPU TIME: 1356.873140 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8710775816982 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.178496798451955 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3280558791455696 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.87107758 +# PT2 -0.54979494 0.00000000 +# rPT2 -0.46652222 0.00000000 +# +# E+PT2 -229.42087253 0.00000000 +# E+rPT2 -229.33759980 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.991969694331944E-002 + E = -228.871077581698 + Variance = 1.86423581704805 +/- 0.000000000000000E+000 + PT norm = 0.422488814587978 +/- 0.000000000000000E+000 + PT2 = -0.549794943594653 +/- 0.000000000000000E+000 + rPT2 = -0.466522220778920 +/- 0.000000000000000E+000 + E+PT2 = -229.420872525293 +/- 0.000000000000000E+000 + E+rPT2 = -229.337599802477 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.095673475911 + Vee = 239.280784505319 + Vecp = 0.000000000000000E+000 + T = 228.835581625686 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5056 -229.38373139 + -0.5395 -229.38412071 + -0.5694 -229.38657227 + -0.5938 -229.38607014 + -0.6108 -229.38754003 + -0.6287 -229.38644925 + -0.6455 -229.39347597 + =========== =================== + +* Number of unique alpha determinants 338 +* Number of unique beta determinants 337 +* Saved determinants 1280 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.206684 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.507535 s ] [ CPU TIME: 1555.692268 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.508370 s ] [ CPU TIME: 1555.802010 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.509131 s ] [ CPU TIME: 1555.898520 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.509939 s ] [ CPU TIME: 1556.004001 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.511035 s ] [ CPU TIME: 1556.140107 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.206779 GB ] [ VIRT MEM : 12.739182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.511313 s ] [ CPU TIME: 1556.178110 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3710608929395676E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.8710775817 0.029920 0.204E-01 + 1 -228.9193421292 0.035117 0.137E-03 + 2 -228.9196401846 0.035376 0.225E-05 + 3 -228.9196449001 0.035329 0.441E-07 + 4 -228.9196449873 0.035318 0.882E-09 + 5 -228.9196449891 0.035318 0.158E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.208275 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.525685 s ] [ CPU TIME: 1558.012559 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.208275 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.525946 s ] [ CPU TIME: 1558.047971 s ] <<<<< .. + +* Energy of state 1 -228.9196449891251 +* S^2 of state 1 0.3531760711051830E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.208344 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.688910 s ] [ CPU TIME: 1578.307900 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 60 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.208344 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.694695 s ] [ CPU TIME: 1579.046980 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9196449891251 + +.. >>>>> [ RES MEM : 1.208462 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.698886 s ] [ CPU TIME: 1579.583863 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 60 + +.. >>>>> [ RES MEM : 1.208462 GB ] [ VIRT MEM : 12.740238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.704189 s ] [ CPU TIME: 1580.260258 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3234653025865555E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.403862 0.499E-03 1.721416 0.481E-02 0.149210 0.291E-04 1.0735 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.149231532281063 + ------- + +.. >>>>> [ RES MEM : 1.221958 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.019215 s ] [ CPU TIME: 1746.042830 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 60 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.221958 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.024991 s ] [ CPU TIME: 1746.788758 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3960415688107436 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.91964499 +# PT2 -0.48429016 0.00012258 +# rPT2 -0.42140347 0.00010666 +# +# E+PT2 -229.40393514 0.00012258 +# E+rPT2 -229.34104846 0.00010666 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.531760711051830E-002 + E = -228.919644989125 + Variance = 1.72121145925362 +/- 1.035587481617331E-003 + PT norm = 0.386304973150830 +/- 4.053599204568404E-005 + PT2 = -0.484290155660703 +/- 1.225805877257944E-004 + rPT2 = -0.421403470107938 +/- 1.066630911897181E-004 + E+PT2 = -229.403935144786 +/- 1.225805877257944E-004 + E+rPT2 = -229.341048459233 +/- 1.066630911897181E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.080916614628 + Vee = 239.196708873733 + Vecp = 0.000000000000000E+000 + T = 228.856332988563 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4665 -229.37325848 + -0.5056 -229.37768040 + -0.5395 -229.37977675 + -0.5694 -229.38223603 + -0.5938 -229.38276334 + -0.6108 -229.38416619 + -0.6287 -229.38386782 + =========== =================== + +* Number of unique alpha determinants 567 +* Number of unique beta determinants 567 +* Saved determinants 2560 + +.. >>>>> [ RES MEM : 1.223923 GB ] [ VIRT MEM : 12.755878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.617271 s ] [ CPU TIME: 1821.314624 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6705522537231445E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.9196449891 0.035318 0.218E-01 + 1 -228.9739141393 0.037760 0.253E-03 + 2 -228.9743477353 0.037663 0.461E-05 + 3 -228.9743563559 0.037647 0.831E-07 + 4 -228.9743565265 0.037645 0.213E-08 + 5 -228.9743565308 0.037644 0.613E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.225658 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.642921 s ] [ CPU TIME: 1824.589830 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.225658 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.643236 s ] [ CPU TIME: 1824.631207 s ] <<<<< .. + +* Energy of state 1 -228.9743565307986 +* S^2 of state 1 0.3764355762596450E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.225689 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.894646 s ] [ CPU TIME: 1855.753455 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 77 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.225689 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.900181 s ] [ CPU TIME: 1856.461862 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9743565307986 + +.. >>>>> [ RES MEM : 1.225746 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.902193 s ] [ CPU TIME: 1856.720485 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 77 + +.. >>>>> [ RES MEM : 1.225746 GB ] [ VIRT MEM : 12.757103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.905677 s ] [ CPU TIME: 1857.164904 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5690066963434219E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.391662 0.110E-02 1.569605 0.109E-01 0.120709 0.333E-04 1.7019 + 33 -229.391822 0.116E-03 1.570852 0.728E-03 0.120729 0.217E-04 2.7171 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.120744577451641 + ------- + +.. >>>>> [ RES MEM : 1.277126 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.842665 s ] [ CPU TIME: 2230.040296 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 77 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.277126 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.846679 s ] [ CPU TIME: 2230.560188 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4705022727404819 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.97435653 +# PT2 -0.41753673 0.00009293 +# rPT2 -0.37255298 0.00008291 +# +# E+PT2 -229.39189326 0.00009293 +# E+rPT2 -229.34690951 0.00008291 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.764355762596450E-002 + E = -228.974356530799 + Variance = 1.57115970438458 +/- 5.805927094850395E-004 + PT norm = 0.347483204560510 +/- 2.583214925602181E-005 + PT2 = -0.417536728537633 +/- 9.292552963552097E-005 + rPT2 = -0.372552976778198 +/- 8.291410148672401E-005 + E+PT2 = -229.391893259336 +/- 9.292552963552097E-005 + E+rPT2 = -229.346909507577 +/- 8.291410148672401E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.070500740846 + Vee = 239.108057134227 + Vecp = 0.000000000000000E+000 + T = 228.879857312612 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4214 -229.39160816 + -0.4665 -229.38359941 + -0.5056 -229.38262755 + -0.5395 -229.38263070 + -0.5694 -229.38357877 + -0.5938 -229.38370908 + -0.6108 -229.38452690 + =========== =================== + +* Number of unique alpha determinants 995 +* Number of unique beta determinants 995 +* Saved determinants 5120 + +.. >>>>> [ RES MEM : 1.280640 GB ] [ VIRT MEM : 12.800125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.321419 s ] [ CPU TIME: 2289.111009 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1253788173198700E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -228.9743565308 0.037644 0.219E-01 + 1 -229.0332825523 0.034606 0.746E-03 + 2 -229.0340047021 0.033844 0.697E-05 + 3 -229.0340200699 0.033670 0.183E-06 + 4 -229.0340204870 0.033650 0.485E-08 + 5 -229.0340204982 0.033648 0.118E-09 + 6 -229.0340204985 0.033648 0.276E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.285595 GB ] [ VIRT MEM : 12.805031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.358517 s ] [ CPU TIME: 2293.854318 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.284473 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.358960 s ] [ CPU TIME: 2293.914945 s ] <<<<< .. + +* Energy of state 1 -229.0340204984619 +* S^2 of state 1 0.3364786955394457E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.284527 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.571537 s ] [ CPU TIME: 2319.385008 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 92 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.284527 GB ] [ VIRT MEM : 12.802578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.575165 s ] [ CPU TIME: 2319.848751 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.0340204984619 + +.. >>>>> [ RES MEM : 1.282291 GB ] [ VIRT MEM : 12.801891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.578760 s ] [ CPU TIME: 2320.310261 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 92 + +.. >>>>> [ RES MEM : 1.282291 GB ] [ VIRT MEM : 12.801891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.580801 s ] [ CPU TIME: 2320.571287 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1060083821415901 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.383674 0.810E-03 1.405886 0.642E-02 0.094091 0.164E-03 3.1589 + 41 -229.384060 0.120E-03 1.405920 0.847E-03 0.094243 0.241E-04 4.1645 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.423807175983488E-002 + ------- + +.. >>>>> [ RES MEM : 1.399170 GB ] [ VIRT MEM : 12.915161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.111566 s ] [ CPU TIME: 2897.150752 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 92 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.399170 GB ] [ VIRT MEM : 12.915161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.113613 s ] [ CPU TIME: 2897.415094 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5498163298462257 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.03402050 +# PT2 -0.35005489 0.00009879 +# rPT2 -0.31990743 0.00009028 +# +# E+PT2 -229.38407538 0.00009879 +# E+rPT2 -229.35392792 0.00009028 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.364786955394457E-002 + E = -229.034020498462 + Variance = 1.40621974205823 +/- 7.288575876935109E-004 + PT norm = 0.306982201047284 +/- 3.282739510263678E-005 + PT2 = -0.350054885265563 +/- 9.878650267801466E-005 + rPT2 = -0.319907426272035 +/- 9.027880241741076E-005 + E+PT2 = -229.384075383727 +/- 9.878650267801466E-005 + E+rPT2 = -229.353927924734 +/- 9.027880241741076E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.069710625309 + Vee = 239.019053470494 + Vecp = 0.000000000000000E+000 + T = 228.908406893146 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3726 -229.39657623 + -0.4214 -229.39444114 + -0.4665 -229.38938178 + -0.5056 -229.38741544 + -0.5395 -229.38650199 + -0.5694 -229.38650695 + -0.5938 -229.38622457 + =========== =================== + +* Number of unique alpha determinants 1744 +* Number of unique beta determinants 1744 +* Saved determinants 10240 + +.. >>>>> [ RES MEM : 1.400730 GB ] [ VIRT MEM : 12.913662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.679721 s ] [ CPU TIME: 2956.471729 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2364096418023109E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.0340204985 0.033648 0.205E-01 + 1 -229.0947763953 0.028283 0.603E-03 + 2 -229.0955814355 0.027789 0.889E-05 + 3 -229.0956038798 0.027692 0.288E-06 + 4 -229.0956046847 0.027681 0.121E-07 + 5 -229.0956047226 0.027681 0.620E-09 + 6 -229.0956047244 0.027682 0.252E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.409840 GB ] [ VIRT MEM : 12.925903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.748429 s ] [ CPU TIME: 2965.258324 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.407436 GB ] [ VIRT MEM : 12.921009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.749111 s ] [ CPU TIME: 2965.347488 s ] <<<<< .. + +* Energy of state 1 -229.0956047243981 +* S^2 of state 1 0.2768154128435442E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.406212 GB ] [ VIRT MEM : 12.918556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.228194 s ] [ CPU TIME: 3022.891656 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.406212 GB ] [ VIRT MEM : 12.918556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.232263 s ] [ CPU TIME: 3023.414228 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -229.0956047243981 + +.. >>>>> [ RES MEM : 1.402199 GB ] [ VIRT MEM : 12.917397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.236632 s ] [ CPU TIME: 3023.973419 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.398502 GB ] [ VIRT MEM : 12.913662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.238265 s ] [ CPU TIME: 3024.182756 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10564 +* Number of fragmented tasks 324 +* Number of threads for PT2 128 +* Memory (Gb) 0.2042894691228866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.380726 0.129E-02 1.231344 0.477E-02 0.070995 0.328E-03 3.1401 + 25 -229.381332 0.300E-03 1.236031 0.195E-02 0.071082 0.527E-04 4.1690 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.106951938872018E-002 + ------- + +.. >>>>> [ RES MEM : 1.636761 GB ] [ VIRT MEM : 13.152447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.822071 s ] [ CPU TIME: 3607.093588 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.636761 GB ] [ VIRT MEM : 13.152447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.823301 s ] [ CPU TIME: 3607.256403 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6290456175117098 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.09560472 +# PT2 -0.28567687 0.00028635 +# rPT2 -0.26672113 0.00026735 +# +# E+PT2 -229.38128159 0.00028635 +# E+rPT2 -229.36232585 0.00026735 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 2.768154128435442E-002 + E = -229.095604724398 + Variance = 1.23586775621187 +/- 1.831629587937514E-003 + PT norm = 0.266588670780887 +/- 9.624006834474385E-005 + PT2 = -0.285676867599896 +/- 2.863457502034244E-004 + rPT2 = -0.266721125406442 +/- 2.673456251157697E-004 + E+PT2 = -229.381281591998 +/- 2.863457502034244E-004 + E+rPT2 = -229.362325849805 +/- 2.673456251157697E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.065186647356 + Vee = 238.925783772335 + Vecp = 0.000000000000000E+000 + T = 228.935568387416 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3199 -229.40444015 + -0.3726 -229.40096856 + -0.4214 -229.39843213 + -0.4665 -229.39449569 + -0.5056 -229.39228460 + -0.5395 -229.39093867 + -0.5694 -229.39037663 + =========== =================== + +* Number of unique alpha determinants 3021 +* Number of unique beta determinants 3022 +* Saved determinants 20480 + +.. >>>>> [ RES MEM : 1.639980 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.474324 s ] [ CPU TIME: 3673.641390 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4469236359000206E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.0956047244 0.027682 0.177E-01 + 1 -229.1537163562 0.020995 0.243E-03 + 2 -229.1544191674 0.020879 0.727E-05 + 3 -229.1544389033 0.020872 0.293E-06 + 4 -229.1544396716 0.020865 0.111E-07 + 5 -229.1544397021 0.020865 0.444E-09 + 6 -229.1544397033 0.020865 0.208E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.655895 GB ] [ VIRT MEM : 13.171013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.623473 s ] [ CPU TIME: 3692.709058 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.648636 GB ] [ VIRT MEM : 13.155373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.624915 s ] [ CPU TIME: 3692.897855 s ] <<<<< .. + +* Energy of state 1 -229.1544397032967 +* S^2 of state 1 0.2086473841324081E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.638870 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.017103 s ] [ CPU TIME: 3737.385862 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.638870 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.023087 s ] [ CPU TIME: 3738.152089 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -229.1544397032967 + +.. >>>>> [ RES MEM : 1.643574 GB ] [ VIRT MEM : 13.152271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.029188 s ] [ CPU TIME: 3738.936085 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.639885 GB ] [ VIRT MEM : 13.148537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.030877 s ] [ CPU TIME: 3739.153854 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21192 +* Number of fragmented tasks 356 +* Number of threads for PT2 128 +* Memory (Gb) 0.4007848486304283 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.382393 0.121E-02 1.062489 0.701E-02 0.052381 0.228E-03 4.0608 + 22 -229.382064 0.331E-03 1.062732 0.271E-02 0.052238 0.528E-04 5.2160 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.226566569648935E-002 + ------- + +.. >>>>> [ RES MEM : 2.070755 GB ] [ VIRT MEM : 13.574829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.765668 s ] [ CPU TIME: 4469.759987 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.070755 GB ] [ VIRT MEM : 13.574829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.767692 s ] [ CPU TIME: 4470.021891 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7024573687478339 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.15443970 +# PT2 -0.22781565 0.00028363 +# rPT2 -0.21650013 0.00026955 +# +# E+PT2 -229.38225536 0.00028363 +# E+rPT2 -229.37093983 0.00026955 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.086473841324081E-002 + E = -229.154439703297 + Variance = 1.06402636507251 +/- 2.353782294232466E-003 + PT norm = 0.228616853483048 +/- 9.604504585812030E-005 + PT2 = -0.227815651987040 +/- 2.836337563436436E-004 + rPT2 = -0.216500128640280 +/- 2.695457673760626E-004 + E+PT2 = -229.382255355284 +/- 2.836337563436436E-004 + E+rPT2 = -229.370939831937 +/- 2.695457673760626E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.064713511912 + Vee = 238.842193737008 + Vecp = 0.000000000000000E+000 + T = 228.959850308400 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2667 -229.40807426 + -0.3199 -229.40642232 + -0.3726 -229.40387983 + -0.4214 -229.40163081 + -0.4665 -229.39849428 + -0.5056 -229.39639700 + -0.5395 -229.39495157 + =========== =================== + +* Number of unique alpha determinants 5529 +* Number of unique beta determinants 5529 +* Saved determinants 40960 + +.. >>>>> [ RES MEM : 2.071430 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.310325 s ] [ CPU TIME: 4529.663784 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8653796464204788E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.1544397033 0.020865 0.140E-01 + 1 -229.2047679243 0.013196 0.420E-03 + 2 -229.2056621897 0.013018 0.129E-04 + 3 -229.2056984919 0.012998 0.623E-06 + 4 -229.2057001677 0.012995 0.297E-07 + 5 -229.2057002497 0.012996 0.153E-08 + 6 -229.2057002541 0.012996 0.816E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.103218 GB ] [ VIRT MEM : 13.629433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.679616 s ] [ CPU TIME: 4576.927222 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.088551 GB ] [ VIRT MEM : 13.597198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.681982 s ] [ CPU TIME: 4577.234992 s ] <<<<< .. + +* Energy of state 1 -229.2057002540671 +* S^2 of state 1 0.1299573385950937E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.066387 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.242490 s ] [ CPU TIME: 4639.529347 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.067020 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.254061 s ] [ CPU TIME: 4641.007448 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -229.2057002540671 + +.. >>>>> [ RES MEM : 2.067936 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.263126 s ] [ CPU TIME: 4642.167225 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.067936 GB ] [ VIRT MEM : 13.575710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.264479 s ] [ CPU TIME: 4642.345843 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 50599 +* Number of fragmented tasks 8361 +* Number of threads for PT2 128 +* Memory (Gb) 0.7937756076455116 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.384944 0.159E-02 0.906117 0.110E-01 0.037874 0.300E-03 5.0013 + 15 -229.385053 0.373E-03 0.903993 0.312E-02 0.037967 0.589E-04 6.0369 + 20 -229.384921 0.338E-03 0.902256 0.269E-02 0.037969 0.562E-04 7.2990 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.798274724940987E-002 + ------- + +.. >>>>> [ RES MEM : 2.648167 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.125953 s ] [ CPU TIME: 5641.537013 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.648167 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.127610 s ] [ CPU TIME: 5641.754451 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7650379966044556 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.20570025 +# PT2 -0.17928360 0.00029230 +# rPT2 -0.17272310 0.00028160 +# +# E+PT2 -229.38498385 0.00029230 +# E+rPT2 -229.37842336 0.00028160 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.299573385950937E-002 + E = -229.205700254067 + Variance = 0.902506217804554 +/- 2.391327666242587E-003 + PT norm = 0.194891629500628 +/- 1.331144388865434E-004 + PT2 = -0.179283599749854 +/- 2.922968334963375E-004 + rPT2 = -0.172723101828951 +/- 2.816008592348053E-004 + E+PT2 = -229.384983853817 +/- 2.922968334963375E-004 + E+rPT2 = -229.378423355896 +/- 2.816008592348053E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.074555621732 + Vee = 238.773998553252 + Vecp = 0.000000000000000E+000 + T = 228.986627051206 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2165 -229.40794974 + -0.2667 -229.40800873 + -0.3199 -229.40710475 + -0.3726 -229.40535294 + -0.4214 -229.40357551 + -0.4665 -229.40111492 + -0.5056 -229.39929499 + =========== =================== + +* Number of unique alpha determinants 10439 +* Number of unique beta determinants 10437 +* Saved determinants 81920 + +.. >>>>> [ RES MEM : 2.647751 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.692927 s ] [ CPU TIME: 5778.991967 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1696832776069641 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2057002541 0.012996 0.954E-02 + 1 -229.2428783587 0.006996 0.281E-03 + 2 -229.2436547210 0.006835 0.136E-04 + 3 -229.2436929188 0.006834 0.827E-06 + 4 -229.2436953008 0.006832 0.438E-07 + 5 -229.2436954368 0.006834 0.258E-08 + 6 -229.2436954449 0.006834 0.175E-09 + 7 -229.2436954454 0.006835 0.138E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.733177 GB ] [ VIRT MEM : 14.258522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.847931 s ] [ CPU TIME: 5926.451758 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.700222 GB ] [ VIRT MEM : 14.194061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.852801 s ] [ CPU TIME: 5927.078421 s ] <<<<< .. + +* Energy of state 1 -229.2436954454202 +* S^2 of state 1 0.6834520818985495E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.658428 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.892863 s ] [ CPU TIME: 6030.040649 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.658428 GB ] [ VIRT MEM : 14.151089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.909085 s ] [ CPU TIME: 6032.116912 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -229.2436954454202 + +.. >>>>> [ RES MEM : 2.673618 GB ] [ VIRT MEM : 14.164612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.926607 s ] [ CPU TIME: 6034.361722 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.673618 GB ] [ VIRT MEM : 14.164612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.928203 s ] [ CPU TIME: 6034.568071 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 107210 +* Number of fragmented tasks 11241 +* Number of threads for PT2 128 +* Memory (Gb) 1.579757125675678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.387767 0.482E-03 0.774550 0.644E-02 0.028444 0.115E-03 6.0875 + 4 -229.387444 0.489E-03 0.772457 0.488E-02 0.028401 0.776E-04 7.7241 + 5 -229.388290 0.925E-03 0.778479 0.727E-02 0.028528 0.131E-03 9.3325 + 6 -229.388393 0.805E-03 0.778203 0.617E-02 0.028581 0.123E-03 10.9061 + 7 -229.388419 0.703E-03 0.779227 0.526E-02 0.028541 0.119E-03 12.1224 + 8 -229.388420 0.605E-03 0.779772 0.456E-02 0.028522 0.104E-03 13.7385 + 9 -229.388525 0.528E-03 0.779906 0.379E-02 0.028561 0.103E-03 15.0635 + 11 -229.388909 0.500E-03 0.782229 0.367E-02 0.028625 0.881E-04 16.4126 + 12 -229.388802 0.471E-03 0.780906 0.355E-02 0.028635 0.807E-04 17.4945 + 14 -229.388813 0.397E-03 0.781637 0.309E-02 0.028620 0.717E-04 19.5802 + 16 -229.389149 0.425E-03 0.783561 0.304E-02 0.028688 0.808E-04 20.6046 + 18 -229.389245 0.384E-03 0.784885 0.289E-02 0.028687 0.743E-04 22.3799 + 19 -229.389213 0.364E-03 0.785098 0.274E-02 0.028671 0.722E-04 23.6132 + 20 -229.389005 0.376E-03 0.783579 0.279E-02 0.028643 0.672E-04 24.6334 + 23 -229.388892 0.379E-03 0.782529 0.275E-02 0.028631 0.658E-04 26.3152 + 25 -229.388776 0.369E-03 0.781292 0.280E-02 0.028623 0.610E-04 27.7365 + 27 -229.388742 0.343E-03 0.781337 0.259E-02 0.028610 0.576E-04 29.4652 + 28 -229.388860 0.352E-03 0.782719 0.286E-02 0.028616 0.558E-04 30.6523 + 30 -229.388896 0.319E-03 0.782964 0.246E-02 0.028624 0.546E-04 32.6058 + 32 -229.388824 0.307E-03 0.782698 0.238E-02 0.028607 0.525E-04 34.1058 + 34 -229.388757 0.299E-03 0.782347 0.237E-02 0.028594 0.504E-04 35.8924 + 36 -229.388720 0.283E-03 0.782128 0.230E-02 0.028591 0.443E-04 37.3264 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.858059333422420E-002 + ------- + +.. >>>>> [ RES MEM : 3.850636 GB ] [ VIRT MEM : 15.337143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.287454 s ] [ CPU TIME: 10928.347703 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.850636 GB ] [ VIRT MEM : 15.337143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.290006 s ] [ CPU TIME: 10928.680465 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8098601024612456 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.24369545 +# PT2 -0.14498727 0.00027744 +# rPT2 -0.14095859 0.00026973 +# +# E+PT2 -229.38868271 0.00027744 +# E+rPT2 -229.38465403 0.00026973 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 6.834520818985495E-003 + E = -229.243695445420 + Variance = 0.782084397247483 +/- 2.235094662191557E-003 + PT norm = 0.169057958506023 +/- 1.309907773600296E-004 + PT2 = -0.144987269313957 +/- 2.774394105318498E-004 + rPT2 = -0.140958589199092 +/- 2.697303568916348E-004 + E+PT2 = -229.388682714734 +/- 2.774394105318498E-004 + E+rPT2 = -229.384654034619 +/- 2.697303568916348E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.078447826203 + Vee = 238.715715683668 + Vecp = 0.000000000000000E+000 + T = 229.010806933908 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1727 -229.41230337 + -0.2165 -229.40997561 + -0.2667 -229.40922436 + -0.3199 -229.40826974 + -0.3726 -229.40678990 + -0.4214 -229.40526157 + -0.4665 -229.40321433 + =========== =================== + +* Number of unique alpha determinants 20583 +* Number of unique beta determinants 20584 +* Saved determinants 163840 + +.. >>>>> [ RES MEM : 3.768459 GB ] [ VIRT MEM : 15.261215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.229907 s ] [ CPU TIME: 11144.615601 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3376798070967197 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2436954454 0.006835 0.557E-02 + 1 -229.2663984855 0.003993 0.216E-03 + 2 -229.2669599084 0.003987 0.183E-04 + 3 -229.2670068615 0.004052 0.161E-05 + 4 -229.2670113776 0.004076 0.147E-06 + 5 -229.2670117815 0.004089 0.142E-07 + 6 -229.2670118218 0.004095 0.135E-08 + 7 -229.2670118258 0.004097 0.124E-09 + 8 -229.2670118261 0.004097 0.101E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.891178 GB ] [ VIRT MEM : 15.439293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.259128 s ] [ CPU TIME: 11916.506736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.739838 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.276046 s ] [ CPU TIME: 11918.690448 s ] <<<<< .. + +* Energy of state 1 -229.2670118261335 +* S^2 of state 1 0.4097100391768999E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.735062 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.328402 s ] [ CPU TIME: 12018.264488 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.735901 GB ] [ VIRT MEM : 15.224438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.373077 s ] [ CPU TIME: 12023.982756 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -229.2670118261335 + +.. >>>>> [ RES MEM : 3.752007 GB ] [ VIRT MEM : 15.242943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.434235 s ] [ CPU TIME: 12031.812277 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.752007 GB ] [ VIRT MEM : 15.242943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.437047 s ] [ CPU TIME: 12032.171031 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 210059 +* Number of fragmented tasks 13296 +* Number of threads for PT2 128 +* Memory (Gb) 3.151720161736011 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.389306 0.106E-02 0.686179 0.407E-02 0.023010 0.255E-03 15.0878 + 4 -229.388565 0.114E-02 0.681580 0.598E-02 0.022876 0.239E-03 19.0825 + 5 -229.389184 0.105E-02 0.688036 0.804E-02 0.022920 0.184E-03 23.0936 + 6 -229.389635 0.930E-03 0.691136 0.732E-02 0.023001 0.163E-03 26.3103 + 7 -229.389570 0.797E-03 0.691537 0.619E-02 0.022972 0.143E-03 29.3594 + 8 -229.389888 0.761E-03 0.693849 0.584E-02 0.023011 0.130E-03 32.8949 + 9 -229.390046 0.645E-03 0.693147 0.461E-02 0.023093 0.142E-03 36.2310 + 10 -229.389913 0.554E-03 0.692032 0.416E-02 0.023085 0.117E-03 37.6080 + 11 -229.389830 0.529E-03 0.692413 0.390E-02 0.023053 0.116E-03 39.0804 + 12 -229.389832 0.481E-03 0.692007 0.355E-02 0.023063 0.102E-03 41.3216 + 13 -229.389884 0.445E-03 0.692368 0.328E-02 0.023068 0.939E-04 43.0027 + 14 -229.389976 0.422E-03 0.692265 0.303E-02 0.023102 0.936E-04 45.7084 + 15 -229.390028 0.396E-03 0.692680 0.285E-02 0.023106 0.871E-04 48.0663 + 17 -229.390264 0.404E-03 0.692770 0.279E-02 0.023185 0.881E-04 49.6633 + 18 -229.390240 0.382E-03 0.692968 0.264E-02 0.023171 0.841E-04 51.8491 + 19 -229.390402 0.392E-03 0.694181 0.286E-02 0.023195 0.808E-04 54.7520 + 20 -229.390113 0.473E-03 0.692514 0.320E-02 0.023142 0.935E-04 57.2092 + 22 -229.390246 0.476E-03 0.693803 0.327E-02 0.023152 0.915E-04 59.4316 + 23 -229.390229 0.455E-03 0.693827 0.313E-02 0.023145 0.877E-04 60.6297 + 24 -229.390298 0.441E-03 0.694577 0.309E-02 0.023148 0.840E-04 61.7137 + 25 -229.390328 0.428E-03 0.694969 0.313E-02 0.023146 0.792E-04 63.0658 + 26 -229.390421 0.421E-03 0.696131 0.322E-02 0.023149 0.761E-04 64.9743 + 27 -229.390516 0.416E-03 0.696658 0.314E-02 0.023168 0.756E-04 66.9206 + 28 -229.390569 0.397E-03 0.697420 0.296E-02 0.023167 0.745E-04 69.4402 + 29 -229.390519 0.386E-03 0.697055 0.288E-02 0.023160 0.722E-04 71.8083 + 30 -229.390422 0.386E-03 0.696347 0.287E-02 0.023146 0.713E-04 74.2446 + 31 -229.390364 0.378E-03 0.696149 0.279E-02 0.023133 0.701E-04 75.3823 + 32 -229.390272 0.363E-03 0.695822 0.263E-02 0.023111 0.680E-04 77.3301 + 33 -229.390311 0.354E-03 0.696243 0.259E-02 0.023112 0.659E-04 78.8380 + 34 -229.390361 0.356E-03 0.696434 0.260E-02 0.023123 0.655E-04 81.2743 + 35 -229.390448 0.357E-03 0.696892 0.256E-02 0.023140 0.659E-04 82.8357 + 36 -229.390484 0.349E-03 0.697479 0.253E-02 0.023136 0.637E-04 84.0065 + 38 -229.390498 0.332E-03 0.697178 0.240E-02 0.023147 0.619E-04 85.6791 + 39 -229.390468 0.325E-03 0.696649 0.240E-02 0.023150 0.603E-04 86.7455 + 40 -229.390390 0.326E-03 0.696089 0.240E-02 0.023138 0.600E-04 88.2824 + 41 -229.390349 0.322E-03 0.695963 0.237E-02 0.023127 0.593E-04 90.4333 + 42 -229.390403 0.319E-03 0.696254 0.233E-02 0.023138 0.589E-04 92.4928 + 43 -229.390393 0.312E-03 0.696164 0.227E-02 0.023137 0.575E-04 94.5963 + 45 -229.390344 0.311E-03 0.695863 0.236E-02 0.023127 0.537E-04 96.9777 + 47 -229.390337 0.295E-03 0.695830 0.222E-02 0.023126 0.516E-04 99.1973 + 48 -229.390281 0.295E-03 0.695605 0.218E-02 0.023113 0.520E-04 100.4987 + 50 -229.390272 0.285E-03 0.695819 0.211E-02 0.023104 0.504E-04 102.9915 + 51 -229.390307 0.282E-03 0.696235 0.211E-02 0.023105 0.494E-04 104.7554 + 53 -229.390401 0.284E-03 0.696684 0.209E-02 0.023123 0.496E-04 106.2171 + 54 -229.390407 0.279E-03 0.696717 0.205E-02 0.023125 0.487E-04 107.4423 + 55 -229.390458 0.265E-03 0.697476 0.197E-02 0.023119 0.461E-04 108.6393 + 58 -229.390452 0.252E-03 0.697567 0.188E-02 0.023115 0.438E-04 110.6935 + 60 -229.390433 0.245E-03 0.697591 0.182E-02 0.023108 0.427E-04 112.2355 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.310013892509231E-002 + ------- + +.. >>>>> [ RES MEM : 4.859455 GB ] [ VIRT MEM : 16.354519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.677913 s ] [ CPU TIME: 26603.081044 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.859455 GB ] [ VIRT MEM : 16.354519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.681795 s ] [ CPU TIME: 26603.577813 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8379898272978974 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.26701183 +# PT2 -0.12336640 0.00024703 +# rPT2 -0.12058097 0.00024146 +# +# E+PT2 -229.39037823 0.00024703 +# E+rPT2 -229.38759279 0.00024146 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.097100391768999E-003 + E = -229.267011826133 + Variance = 0.697164366302771 +/- 1.841286501650649E-003 + PT norm = 0.151987298565019 +/- 1.403777206793399E-004 + PT2 = -0.123366403723866 +/- 2.470339602783167E-004 + rPT2 = -0.120580966642698 +/- 2.414562865154725E-004 + E+PT2 = -229.390378229857 +/- 2.470339602783167E-004 + E+rPT2 = -229.387592792776 +/- 2.414562865154725E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.081675829663 + Vee = 238.671391351940 + Vecp = 0.000000000000000E+000 + T = 229.035042888382 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1410 -229.40498237 + -0.1727 -229.40926894 + -0.2165 -229.40908845 + -0.2667 -229.40884922 + -0.3199 -229.40823408 + -0.3726 -229.40711162 + -0.4214 -229.40587541 + =========== =================== + +* Number of unique alpha determinants 36740 +* Number of unique beta determinants 36747 +* Saved determinants 327680 + +.. >>>>> [ RES MEM : 3.331402 GB ] [ VIRT MEM : 14.805428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.532583 s ] [ CPU TIME: 26992.270084 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6520105153322220 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2670118261 0.004097 0.332E-02 + 1 -229.2808591921 0.003683 0.281E-03 + 2 -229.2812559784 0.003807 0.420E-04 + 3 -229.2813276153 0.003930 0.278E-05 + 4 -229.2813360498 0.003978 0.416E-06 + 5 -229.2813371078 0.004005 0.539E-07 + 6 -229.2813372572 0.004020 0.681E-08 + 7 -229.2813372763 0.004026 0.860E-09 + 8 -229.2813372787 0.004027 0.904E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.699871 GB ] [ VIRT MEM : 15.299603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.250712 s ] [ CPU TIME: 28748.846213 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.397102 GB ] [ VIRT MEM : 14.869904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233.279239 s ] [ CPU TIME: 28752.496688 s ] <<<<< .. + +* Energy of state 1 -229.2813372786614 +* S^2 of state 1 0.4027401228672962E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.358482 GB ] [ VIRT MEM : 14.836292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.923574 s ] [ CPU TIME: 28874.989753 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.305313 GB ] [ VIRT MEM : 14.772644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.042645 s ] [ CPU TIME: 28887.828982 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -229.2813372786614 + +.. >>>>> [ RES MEM : 3.334202 GB ] [ VIRT MEM : 14.803703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.128652 s ] [ CPU TIME: 28898.837356 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.335491 GB ] [ VIRT MEM : 14.803703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.133792 s ] [ CPU TIME: 28899.495506 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 398852 +* Number of fragmented tasks 14433 +* Number of threads for PT2 128 +* Memory (Gb) 6.295646233856678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.392254 0.167E-02 0.648464 0.139E-01 0.019959 0.206E-03 35.5241 + 4 -229.392786 0.124E-02 0.653818 0.110E-01 0.020026 0.156E-03 44.2809 + 5 -229.393074 0.960E-03 0.653721 0.805E-02 0.020116 0.151E-03 51.5866 + 6 -229.392779 0.799E-03 0.651318 0.676E-02 0.020084 0.115E-03 61.1655 + 7 -229.392485 0.746E-03 0.649516 0.609E-02 0.020035 0.106E-03 66.6775 + 8 -229.392286 0.674E-03 0.648036 0.546E-02 0.020007 0.953E-04 74.6535 + 9 -229.392219 0.597E-03 0.646884 0.484E-02 0.020021 0.886E-04 82.0868 + 10 -229.392343 0.548E-03 0.646393 0.436E-02 0.020078 0.995E-04 84.4576 + 11 -229.391996 0.592E-03 0.643862 0.464E-02 0.020027 0.102E-03 87.0717 + 12 -229.391843 0.548E-03 0.643700 0.417E-02 0.019986 0.969E-04 92.5698 + 13 -229.391667 0.535E-03 0.642733 0.396E-02 0.019950 0.960E-04 95.1821 + 14 -229.391736 0.499E-03 0.642657 0.366E-02 0.019975 0.923E-04 101.0433 + 15 -229.391470 0.537E-03 0.641344 0.365E-02 0.019923 0.101E-03 105.4200 + 17 -229.391931 0.542E-03 0.644240 0.354E-02 0.019993 0.102E-03 108.4142 + 18 -229.391803 0.524E-03 0.643391 0.341E-02 0.019972 0.987E-04 112.6415 + 19 -229.391864 0.499E-03 0.644656 0.347E-02 0.019959 0.942E-04 117.9359 + 20 -229.391955 0.481E-03 0.645396 0.345E-02 0.019971 0.856E-04 123.9015 + 22 -229.392057 0.528E-03 0.645921 0.365E-02 0.019991 0.937E-04 127.5091 + 23 -229.392122 0.504E-03 0.646535 0.353E-02 0.019994 0.885E-04 129.9013 + 24 -229.392116 0.483E-03 0.646117 0.340E-02 0.020003 0.851E-04 132.4304 + 25 -229.392147 0.464E-03 0.646212 0.326E-02 0.020010 0.820E-04 135.3108 + 26 -229.392227 0.447E-03 0.647187 0.319E-02 0.020010 0.783E-04 136.8861 + 27 -229.392235 0.430E-03 0.647542 0.309E-02 0.020003 0.757E-04 142.4772 + 28 -229.392252 0.415E-03 0.647895 0.300E-02 0.019999 0.730E-04 147.0065 + 29 -229.392360 0.414E-03 0.648488 0.295E-02 0.020018 0.729E-04 152.0282 + 30 -229.392596 0.466E-03 0.650328 0.340E-02 0.020047 0.761E-04 156.3679 + 31 -229.392554 0.453E-03 0.650222 0.329E-02 0.020036 0.744E-04 158.6521 + 32 -229.392751 0.451E-03 0.651703 0.331E-02 0.020062 0.742E-04 163.5335 + 33 -229.392802 0.440E-03 0.652096 0.323E-02 0.020067 0.721E-04 165.5191 + 34 -229.392511 0.501E-03 0.649995 0.370E-02 0.020026 0.792E-04 171.0795 + 35 -229.392470 0.488E-03 0.649631 0.361E-02 0.020022 0.770E-04 172.7643 + 36 -229.392459 0.482E-03 0.649494 0.360E-02 0.020023 0.749E-04 174.9439 + 37 -229.392472 0.469E-03 0.649739 0.350E-02 0.020022 0.728E-04 176.0653 + 38 -229.392458 0.456E-03 0.649670 0.341E-02 0.020019 0.709E-04 177.9597 + 39 -229.392400 0.446E-03 0.648864 0.335E-02 0.020022 0.708E-04 179.9116 + 40 -229.392409 0.435E-03 0.649182 0.328E-02 0.020017 0.691E-04 182.6683 + 41 -229.392395 0.424E-03 0.649264 0.320E-02 0.020011 0.677E-04 186.9725 + 42 -229.392315 0.422E-03 0.648469 0.322E-02 0.020005 0.663E-04 190.5705 + 43 -229.392424 0.416E-03 0.649388 0.315E-02 0.020016 0.653E-04 194.5566 + 44 -229.392468 0.409E-03 0.649895 0.312E-02 0.020019 0.639E-04 195.7419 + 45 -229.392513 0.402E-03 0.650589 0.313E-02 0.020018 0.625E-04 198.0754 + 46 -229.392410 0.407E-03 0.650015 0.311E-02 0.019998 0.642E-04 199.2384 + 47 -229.392525 0.417E-03 0.650864 0.326E-02 0.020013 0.641E-04 202.8295 + 48 -229.392561 0.409E-03 0.651178 0.320E-02 0.020016 0.628E-04 204.5823 + 49 -229.392550 0.401E-03 0.651045 0.314E-02 0.020016 0.615E-04 206.8988 + 50 -229.392522 0.395E-03 0.650690 0.309E-02 0.020015 0.610E-04 209.4873 + 51 -229.392517 0.388E-03 0.650702 0.303E-02 0.020014 0.598E-04 212.2566 + 52 -229.392366 0.409E-03 0.649602 0.317E-02 0.019993 0.623E-04 213.8459 + 53 -229.392347 0.409E-03 0.649499 0.317E-02 0.019989 0.618E-04 215.0786 + 54 -229.392332 0.401E-03 0.649368 0.311E-02 0.019987 0.607E-04 216.9572 + 55 -229.392348 0.394E-03 0.649527 0.306E-02 0.019989 0.596E-04 219.0521 + 56 -229.392327 0.388E-03 0.649325 0.301E-02 0.019987 0.586E-04 220.1615 + 58 -229.392315 0.378E-03 0.649100 0.294E-02 0.019989 0.569E-04 223.8670 + 61 -229.392431 0.366E-03 0.650314 0.283E-02 0.019994 0.550E-04 226.1624 + 62 -229.392461 0.361E-03 0.650386 0.279E-02 0.020001 0.545E-04 227.9342 + 63 -229.392542 0.365E-03 0.650930 0.280E-02 0.020014 0.551E-04 230.1184 + 65 -229.392584 0.357E-03 0.651471 0.275E-02 0.020013 0.537E-04 231.8187 + 67 -229.392654 0.349E-03 0.651883 0.271E-02 0.020027 0.517E-04 233.5467 + 68 -229.392665 0.344E-03 0.651933 0.267E-02 0.020029 0.510E-04 235.2647 + 69 -229.392582 0.349E-03 0.651297 0.271E-02 0.020019 0.513E-04 237.6076 + 71 -229.392609 0.340E-03 0.651570 0.264E-02 0.020020 0.499E-04 240.1942 + 73 -229.392644 0.338E-03 0.651630 0.258E-02 0.020031 0.512E-04 241.9352 + 74 -229.392554 0.333E-03 0.651274 0.248E-02 0.020010 0.516E-04 244.2264 + 75 -229.392523 0.330E-03 0.651005 0.247E-02 0.020006 0.510E-04 245.6271 + 77 -229.392497 0.322E-03 0.650737 0.241E-02 0.020004 0.497E-04 248.8927 + 78 -229.392510 0.318E-03 0.650743 0.238E-02 0.020008 0.493E-04 251.2611 + 80 -229.392532 0.311E-03 0.650824 0.232E-02 0.020013 0.482E-04 254.0623 + 82 -229.392590 0.300E-03 0.651267 0.223E-02 0.020021 0.462E-04 256.4279 + 84 -229.392553 0.294E-03 0.651107 0.218E-02 0.020013 0.455E-04 258.7435 + 85 -229.392557 0.290E-03 0.651191 0.216E-02 0.020012 0.450E-04 260.5215 + 86 -229.392529 0.288E-03 0.650987 0.214E-02 0.020008 0.447E-04 261.7852 + 87 -229.392500 0.286E-03 0.650801 0.213E-02 0.020003 0.444E-04 264.2860 + 90 -229.392535 0.279E-03 0.650898 0.207E-02 0.020012 0.435E-04 265.7275 + 91 -229.392549 0.276E-03 0.651002 0.205E-02 0.020014 0.430E-04 267.9072 + 92 -229.392551 0.273E-03 0.651022 0.202E-02 0.020014 0.426E-04 269.1087 + 93 -229.392636 0.274E-03 0.651442 0.202E-02 0.020031 0.433E-04 271.0180 + 95 -229.392604 0.270E-03 0.651254 0.199E-02 0.020025 0.425E-04 272.0561 + 96 -229.392606 0.267E-03 0.651346 0.197E-02 0.020023 0.421E-04 273.2429 + 97 -229.392596 0.264E-03 0.651280 0.195E-02 0.020022 0.417E-04 275.3426 + 100 -229.392564 0.259E-03 0.651006 0.192E-02 0.020018 0.406E-04 277.3633 + 103 -229.392565 0.250E-03 0.650929 0.189E-02 0.020020 0.387E-04 280.0145 + 104 -229.392561 0.247E-03 0.650901 0.187E-02 0.020020 0.383E-04 281.4121 + 105 -229.392546 0.246E-03 0.650794 0.186E-02 0.020017 0.381E-04 283.2874 + 107 -229.392586 0.243E-03 0.651082 0.183E-02 0.020023 0.376E-04 284.6440 + 109 -229.392556 0.235E-03 0.650747 0.177E-02 0.020021 0.364E-04 286.0452 + 110 -229.392542 0.233E-03 0.650624 0.176E-02 0.020020 0.361E-04 287.4073 + 111 -229.392541 0.231E-03 0.650632 0.174E-02 0.020020 0.358E-04 288.8373 + 113 -229.392572 0.228E-03 0.650728 0.171E-02 0.020027 0.356E-04 290.8067 + 114 -229.392564 0.226E-03 0.650622 0.170E-02 0.020027 0.353E-04 292.7461 + 115 -229.392615 0.230E-03 0.650882 0.170E-02 0.020037 0.364E-04 293.8892 + 118 -229.392646 0.226E-03 0.651046 0.168E-02 0.020044 0.357E-04 295.5086 + 120 -229.392645 0.222E-03 0.651155 0.166E-02 0.020041 0.347E-04 297.7132 + 121 -229.392665 0.221E-03 0.651338 0.165E-02 0.020043 0.345E-04 299.4213 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.004254112175526E-002 + ------- + +.. >>>>> [ RES MEM : 5.974552 GB ] [ VIRT MEM : 17.643940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 537.131315 s ] [ CPU TIME: 67261.085825 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.974552 GB ] [ VIRT MEM : 17.643940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 537.138125 s ] [ CPU TIME: 67261.954303 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8539278819161372 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28133728 +# PT2 -0.11132736 0.00022123 +# rPT2 -0.10913992 0.00021688 +# +# E+PT2 -229.39266464 0.00022123 +# E+rPT2 -229.39047720 0.00021688 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.027401228672962E-003 + E = -229.281337278661 + Variance = 0.651337525232603 +/- 1.653254825224010E-003 + PT norm = 0.141571681920345 +/- 1.217465413845492E-004 + PT2 = -0.111327360325752 +/- 2.212265853791956E-004 + rPT2 = -0.109139919010950 +/- 2.168797637948606E-004 + E+PT2 = -229.392664638987 +/- 2.212265853791956E-004 + E+rPT2 = -229.390477197672 +/- 2.168797637948606E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.087493352647 + Vee = 238.639360329515 + Vecp = 0.000000000000000E+000 + T = 229.058565981263 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1206 -229.41799249 + -0.1410 -229.40962737 + -0.1727 -229.41034236 + -0.2165 -229.40976145 + -0.2667 -229.40936527 + -0.3199 -229.40874777 + -0.3726 -229.40773686 + =========== =================== + +* Number of unique alpha determinants 60510 +* Number of unique beta determinants 60512 +* Saved determinants 655360 + +.. >>>>> [ RES MEM : 3.265900 GB ] [ VIRT MEM : 14.717472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 545.167036 s ] [ CPU TIME: 67912.093687 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.235735807567835 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2813372787 0.004027 0.243E-02 + 1 -229.2919588794 0.004290 0.218E-03 + 2 -229.2922357320 0.004414 0.160E-04 + 3 -229.2922788145 0.004539 0.224E-05 + 4 -229.2922854299 0.004602 0.366E-06 + 5 -229.2922864204 0.004636 0.568E-07 + 6 -229.2922865819 0.004656 0.919E-08 + 7 -229.2922866085 0.004666 0.148E-08 + 8 -229.2922866127 0.004669 0.188E-09 + 9 -229.2922866133 0.004670 0.215E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.989582 GB ] [ VIRT MEM : 15.661308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.514011 s ] [ CPU TIME: 72309.954579 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.354782 GB ] [ VIRT MEM : 14.801922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.587567 s ] [ CPU TIME: 72319.369662 s ] <<<<< .. + +* Energy of state 1 -229.2922866132544 +* S^2 of state 1 0.4669984326539702E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.340183 GB ] [ VIRT MEM : 14.799313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 583.820326 s ] [ CPU TIME: 72421.660412 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.214058 GB ] [ VIRT MEM : 14.654980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584.058427 s ] [ CPU TIME: 72452.138169 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -229.2922866132544 + +.. >>>>> [ RES MEM : 3.293545 GB ] [ VIRT MEM : 14.741966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584.227280 s ] [ CPU TIME: 72473.751395 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.293545 GB ] [ VIRT MEM : 14.741966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 584.236772 s ] [ CPU TIME: 72474.966647 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 790786 +* Number of fragmented tasks 15328 +* Number of threads for PT2 128 +* Memory (Gb) 12.58356469571590 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.392425 0.124E-02 0.604628 0.866E-02 0.017416 0.237E-03 88.2899 + 4 -229.392968 0.103E-02 0.605238 0.583E-02 0.017573 0.239E-03 109.7289 + 5 -229.393961 0.130E-02 0.609857 0.662E-02 0.017785 0.284E-03 129.2385 + 6 -229.394129 0.105E-02 0.611395 0.540E-02 0.017797 0.227E-03 149.1964 + 7 -229.394132 0.875E-03 0.612536 0.466E-02 0.017772 0.191E-03 164.7712 + 8 -229.394026 0.775E-03 0.611516 0.426E-02 0.017760 0.167E-03 183.8945 + 9 -229.394455 0.796E-03 0.614049 0.450E-02 0.017831 0.161E-03 200.7279 + 10 -229.394972 0.893E-03 0.617337 0.527E-02 0.017913 0.167E-03 205.4389 + 11 -229.395044 0.833E-03 0.617997 0.498E-02 0.017921 0.153E-03 210.1878 + 12 -229.395085 0.760E-03 0.617836 0.454E-02 0.017938 0.140E-03 222.9917 + 13 -229.394897 0.723E-03 0.616904 0.427E-02 0.017899 0.135E-03 230.5186 + 14 -229.394911 0.669E-03 0.616870 0.395E-02 0.017903 0.125E-03 243.2419 + 15 -229.394723 0.633E-03 0.615069 0.396E-02 0.017888 0.115E-03 255.0395 + 16 -229.395089 0.699E-03 0.617380 0.438E-02 0.017945 0.122E-03 256.1434 + 17 -229.394987 0.677E-03 0.616726 0.426E-02 0.017928 0.117E-03 262.9427 + 18 -229.395111 0.650E-03 0.616640 0.401E-02 0.017979 0.122E-03 272.9202 + 19 -229.394763 0.709E-03 0.614663 0.429E-02 0.017913 0.133E-03 287.7081 + 20 -229.394768 0.664E-03 0.614763 0.407E-02 0.017906 0.124E-03 301.9723 + 21 -229.394656 0.641E-03 0.613437 0.410E-02 0.017906 0.118E-03 304.1053 + 22 -229.394705 0.613E-03 0.613436 0.391E-02 0.017922 0.113E-03 311.0945 + 23 -229.394349 0.633E-03 0.611327 0.396E-02 0.017861 0.117E-03 316.9339 + 24 -229.394281 0.610E-03 0.610779 0.383E-02 0.017855 0.112E-03 325.3420 + 25 -229.394115 0.608E-03 0.609279 0.397E-02 0.017841 0.108E-03 330.7381 + 26 -229.394095 0.592E-03 0.609549 0.385E-02 0.017829 0.108E-03 335.5400 + 27 -229.394144 0.571E-03 0.609576 0.370E-02 0.017843 0.105E-03 347.6848 + 28 -229.394293 0.570E-03 0.611036 0.386E-02 0.017853 0.101E-03 360.7634 + 29 -229.394182 0.561E-03 0.610196 0.382E-02 0.017839 0.985E-04 372.2411 + 30 -229.394296 0.554E-03 0.611152 0.381E-02 0.017853 0.961E-04 383.7901 + 31 -229.394387 0.544E-03 0.611560 0.371E-02 0.017870 0.947E-04 388.4949 + 32 -229.394299 0.547E-03 0.610910 0.376E-02 0.017858 0.928E-04 400.8810 + 33 -229.394270 0.531E-03 0.611113 0.365E-02 0.017843 0.912E-04 404.8657 + 34 -229.394430 0.553E-03 0.612432 0.387E-02 0.017861 0.912E-04 416.8749 + 35 -229.394411 0.537E-03 0.612221 0.376E-02 0.017860 0.886E-04 422.1569 + 36 -229.394390 0.522E-03 0.612366 0.359E-02 0.017849 0.876E-04 426.9363 + 37 -229.394317 0.513E-03 0.611934 0.351E-02 0.017836 0.862E-04 431.3110 + 38 -229.394335 0.500E-03 0.612024 0.342E-02 0.017839 0.840E-04 434.6544 + 39 -229.394364 0.487E-03 0.612487 0.336E-02 0.017839 0.818E-04 440.2638 + 40 -229.394384 0.475E-03 0.612472 0.328E-02 0.017845 0.800E-04 445.1691 + 41 -229.394542 0.484E-03 0.613552 0.333E-02 0.017869 0.807E-04 456.4943 + 42 -229.394624 0.480E-03 0.613818 0.326E-02 0.017889 0.812E-04 465.0658 + 43 -229.394483 0.489E-03 0.612828 0.333E-02 0.017869 0.817E-04 475.6713 + 44 -229.394520 0.479E-03 0.613083 0.327E-02 0.017874 0.800E-04 478.4874 + 45 -229.394616 0.465E-03 0.613925 0.321E-02 0.017884 0.773E-04 482.9457 + 46 -229.394628 0.455E-03 0.613880 0.313E-02 0.017888 0.757E-04 485.2306 + 47 -229.394630 0.440E-03 0.613829 0.301E-02 0.017890 0.741E-04 497.1515 + 48 -229.394611 0.431E-03 0.613619 0.295E-02 0.017889 0.725E-04 498.7579 + 49 -229.394429 0.460E-03 0.612521 0.310E-02 0.017858 0.774E-04 503.4250 + 50 -229.394643 0.486E-03 0.613935 0.325E-02 0.017891 0.807E-04 509.7954 + 51 -229.394548 0.485E-03 0.613182 0.327E-02 0.017878 0.802E-04 516.8502 + 52 -229.394480 0.481E-03 0.612957 0.321E-02 0.017863 0.801E-04 520.9265 + 53 -229.394465 0.472E-03 0.612991 0.315E-02 0.017857 0.788E-04 524.1747 + 54 -229.394348 0.478E-03 0.612226 0.319E-02 0.017838 0.796E-04 529.1977 + 55 -229.394279 0.475E-03 0.611465 0.321E-02 0.017836 0.779E-04 532.9836 + 56 -229.394241 0.468E-03 0.611291 0.316E-02 0.017828 0.769E-04 535.9093 + 58 -229.394193 0.454E-03 0.610992 0.306E-02 0.017820 0.749E-04 542.9461 + 60 -229.394344 0.453E-03 0.612214 0.308E-02 0.017838 0.738E-04 547.0595 + 61 -229.394410 0.434E-03 0.612666 0.293E-02 0.017848 0.715E-04 550.7738 + 62 -229.394448 0.428E-03 0.613037 0.290E-02 0.017851 0.705E-04 554.5191 + 63 -229.394369 0.429E-03 0.612531 0.290E-02 0.017839 0.704E-04 560.7816 + 65 -229.394285 0.420E-03 0.611902 0.285E-02 0.017828 0.687E-04 564.4913 + 67 -229.394263 0.406E-03 0.611665 0.276E-02 0.017826 0.667E-04 568.1186 + 68 -229.394210 0.403E-03 0.611261 0.275E-02 0.017819 0.661E-04 572.7294 + 69 -229.394243 0.399E-03 0.611392 0.271E-02 0.017826 0.655E-04 577.7425 + 70 -229.394265 0.394E-03 0.611682 0.268E-02 0.017825 0.645E-04 579.0389 + 71 -229.394284 0.389E-03 0.611786 0.265E-02 0.017830 0.638E-04 584.1315 + 72 -229.394329 0.386E-03 0.612088 0.263E-02 0.017837 0.633E-04 585.7178 + 73 -229.394334 0.381E-03 0.612225 0.260E-02 0.017835 0.624E-04 588.7387 + 74 -229.394260 0.383E-03 0.611748 0.261E-02 0.017823 0.627E-04 594.1909 + 75 -229.394248 0.369E-03 0.611482 0.249E-02 0.017827 0.609E-04 596.6620 + 76 -229.394247 0.364E-03 0.611380 0.246E-02 0.017829 0.601E-04 600.8479 + 77 -229.394262 0.360E-03 0.611409 0.243E-02 0.017834 0.595E-04 606.4532 + 78 -229.394234 0.356E-03 0.611239 0.241E-02 0.017829 0.590E-04 611.1304 + 79 -229.394218 0.352E-03 0.611117 0.238E-02 0.017827 0.582E-04 612.4000 + 80 -229.394220 0.348E-03 0.611033 0.235E-02 0.017830 0.576E-04 618.3512 + 81 -229.394155 0.341E-03 0.610550 0.227E-02 0.017820 0.572E-04 620.0931 + 82 -229.394153 0.337E-03 0.610510 0.224E-02 0.017820 0.565E-04 623.6605 + 83 -229.394152 0.333E-03 0.610557 0.221E-02 0.017818 0.558E-04 624.8650 + 84 -229.394197 0.332E-03 0.610899 0.221E-02 0.017824 0.555E-04 629.4219 + 85 -229.394216 0.328E-03 0.611016 0.219E-02 0.017826 0.549E-04 631.9796 + 86 -229.394183 0.326E-03 0.610732 0.218E-02 0.017822 0.543E-04 636.6230 + 87 -229.394173 0.323E-03 0.610628 0.216E-02 0.017822 0.537E-04 641.0084 + 89 -229.394137 0.316E-03 0.610312 0.213E-02 0.017818 0.526E-04 645.6919 + 91 -229.394082 0.309E-03 0.609891 0.211E-02 0.017811 0.512E-04 650.4886 + 92 -229.394035 0.310E-03 0.609576 0.211E-02 0.017804 0.511E-04 653.2426 + 93 -229.394028 0.306E-03 0.609542 0.209E-02 0.017802 0.506E-04 656.7844 + 94 -229.393944 0.315E-03 0.608970 0.214E-02 0.017789 0.517E-04 657.8865 + 95 -229.393921 0.312E-03 0.608931 0.212E-02 0.017783 0.515E-04 660.2567 + 96 -229.393884 0.311E-03 0.608658 0.212E-02 0.017779 0.512E-04 662.8831 + 97 -229.393834 0.312E-03 0.608247 0.213E-02 0.017773 0.510E-04 667.4688 + 98 -229.393857 0.308E-03 0.608297 0.210E-02 0.017779 0.503E-04 669.5443 + 100 -229.393849 0.302E-03 0.608199 0.206E-02 0.017780 0.496E-04 673.2371 + 101 -229.393866 0.300E-03 0.608241 0.204E-02 0.017783 0.492E-04 675.0571 + 103 -229.393912 0.296E-03 0.608543 0.201E-02 0.017791 0.486E-04 678.5121 + 104 -229.393913 0.293E-03 0.608558 0.199E-02 0.017791 0.482E-04 683.0950 + 105 -229.393960 0.294E-03 0.608863 0.199E-02 0.017798 0.482E-04 687.3974 + 107 -229.393970 0.289E-03 0.608917 0.196E-02 0.017801 0.474E-04 690.0307 + 109 -229.393928 0.279E-03 0.608461 0.188E-02 0.017798 0.463E-04 692.0796 + 110 -229.393896 0.278E-03 0.608274 0.187E-02 0.017793 0.462E-04 694.7795 + 111 -229.393906 0.276E-03 0.608402 0.186E-02 0.017793 0.458E-04 698.7737 + 112 -229.393932 0.275E-03 0.608568 0.185E-02 0.017797 0.455E-04 700.4492 + 113 -229.393915 0.273E-03 0.608511 0.183E-02 0.017793 0.452E-04 703.4501 + 114 -229.393862 0.275E-03 0.608162 0.185E-02 0.017785 0.457E-04 707.5082 + 115 -229.393922 0.280E-03 0.608606 0.189E-02 0.017793 0.461E-04 709.7770 + 117 -229.393942 0.276E-03 0.608695 0.186E-02 0.017797 0.454E-04 711.3224 + 118 -229.393938 0.273E-03 0.608696 0.184E-02 0.017795 0.451E-04 713.8710 + 120 -229.393987 0.271E-03 0.609097 0.185E-02 0.017801 0.446E-04 719.4751 + 122 -229.393987 0.267E-03 0.609138 0.182E-02 0.017799 0.439E-04 722.5735 + 123 -229.394003 0.265E-03 0.609313 0.181E-02 0.017800 0.435E-04 727.1687 + 124 -229.393997 0.263E-03 0.609308 0.180E-02 0.017798 0.432E-04 731.4603 + 125 -229.393986 0.261E-03 0.609324 0.178E-02 0.017794 0.431E-04 735.2581 + 126 -229.393974 0.260E-03 0.609280 0.177E-02 0.017791 0.428E-04 739.5134 + 127 -229.393977 0.257E-03 0.609275 0.175E-02 0.017793 0.425E-04 740.9431 + 128 -229.393967 0.256E-03 0.609186 0.174E-02 0.017791 0.422E-04 744.6543 + 129 -229.394022 0.260E-03 0.609485 0.175E-02 0.017802 0.431E-04 746.0624 + 131 -229.393987 0.258E-03 0.609245 0.174E-02 0.017796 0.426E-04 750.1694 + 133 -229.394007 0.255E-03 0.609475 0.173E-02 0.017797 0.420E-04 751.2859 + 134 -229.393990 0.253E-03 0.609387 0.172E-02 0.017794 0.418E-04 754.5351 + 135 -229.393972 0.252E-03 0.609274 0.171E-02 0.017790 0.417E-04 756.2195 + 136 -229.393943 0.252E-03 0.609086 0.171E-02 0.017786 0.416E-04 759.0824 + 137 -229.393923 0.251E-03 0.608974 0.170E-02 0.017782 0.415E-04 763.4983 + 138 -229.393918 0.249E-03 0.608971 0.169E-02 0.017780 0.412E-04 766.5251 + 139 -229.393900 0.248E-03 0.608814 0.168E-02 0.017779 0.409E-04 768.4533 + 140 -229.393977 0.244E-03 0.609330 0.163E-02 0.017790 0.408E-04 769.5442 + 141 -229.393968 0.243E-03 0.609247 0.162E-02 0.017789 0.406E-04 771.3378 + 142 -229.393935 0.243E-03 0.609017 0.163E-02 0.017784 0.406E-04 775.0732 + 143 -229.393911 0.243E-03 0.608837 0.163E-02 0.017781 0.404E-04 778.5725 + 144 -229.393906 0.241E-03 0.608751 0.162E-02 0.017781 0.401E-04 779.9862 + 145 -229.393895 0.240E-03 0.608662 0.161E-02 0.017781 0.399E-04 782.1637 + 147 -229.393871 0.237E-03 0.608532 0.159E-02 0.017776 0.395E-04 787.2879 + 148 -229.393894 0.237E-03 0.608665 0.159E-02 0.017780 0.394E-04 789.4804 + 149 -229.393881 0.236E-03 0.608607 0.158E-02 0.017777 0.393E-04 793.1215 + 151 -229.393868 0.232E-03 0.608579 0.155E-02 0.017774 0.388E-04 796.9792 + 152 -229.393885 0.231E-03 0.608746 0.155E-02 0.017776 0.386E-04 800.4185 + 153 -229.393892 0.229E-03 0.608901 0.154E-02 0.017774 0.384E-04 805.0900 + 154 -229.393894 0.228E-03 0.608911 0.153E-02 0.017775 0.381E-04 808.2258 + 155 -229.393900 0.227E-03 0.608912 0.152E-02 0.017777 0.379E-04 813.2394 + 156 -229.393888 0.225E-03 0.608835 0.151E-02 0.017775 0.377E-04 814.4690 + 157 -229.393872 0.225E-03 0.608723 0.151E-02 0.017773 0.376E-04 816.7600 + 158 -229.393911 0.227E-03 0.609015 0.153E-02 0.017778 0.377E-04 819.1058 + 159 -229.393896 0.223E-03 0.608881 0.149E-02 0.017776 0.370E-04 821.6051 + 160 -229.393874 0.222E-03 0.608783 0.149E-02 0.017772 0.371E-04 825.3027 + 162 -229.393891 0.220E-03 0.608953 0.148E-02 0.017774 0.367E-04 827.0654 + 163 -229.393891 0.219E-03 0.608993 0.147E-02 0.017772 0.364E-04 830.9676 + 165 -229.393865 0.217E-03 0.608825 0.146E-02 0.017768 0.362E-04 834.3434 + 167 -229.393815 0.218E-03 0.608514 0.145E-02 0.017760 0.362E-04 836.4847 + 168 -229.393817 0.216E-03 0.608555 0.145E-02 0.017759 0.360E-04 838.9692 + 169 -229.393820 0.215E-03 0.608654 0.144E-02 0.017759 0.358E-04 843.3230 + 170 -229.393817 0.214E-03 0.608619 0.143E-02 0.017759 0.356E-04 848.3692 + 172 -229.393830 0.213E-03 0.608723 0.142E-02 0.017761 0.354E-04 853.3239 + 174 -229.393876 0.215E-03 0.608986 0.142E-02 0.017769 0.359E-04 856.7112 + 175 -229.393875 0.214E-03 0.609002 0.142E-02 0.017769 0.357E-04 860.5976 + 176 -229.393884 0.213E-03 0.609048 0.141E-02 0.017770 0.355E-04 862.9591 + 177 -229.393869 0.212E-03 0.608953 0.140E-02 0.017768 0.354E-04 864.9716 + 179 -229.393922 0.214E-03 0.609219 0.141E-02 0.017778 0.360E-04 866.9524 + 181 -229.393877 0.211E-03 0.608884 0.139E-02 0.017773 0.353E-04 870.9738 + 182 -229.393865 0.210E-03 0.608819 0.139E-02 0.017770 0.352E-04 874.7154 + 184 -229.393866 0.208E-03 0.608790 0.137E-02 0.017772 0.349E-04 876.0638 + 186 -229.393889 0.209E-03 0.608913 0.138E-02 0.017776 0.349E-04 879.7079 + 188 -229.393919 0.209E-03 0.609051 0.138E-02 0.017782 0.351E-04 882.6545 + 189 -229.393918 0.208E-03 0.609042 0.137E-02 0.017782 0.349E-04 884.7994 + 190 -229.393880 0.211E-03 0.608769 0.138E-02 0.017776 0.354E-04 888.6468 + 191 -229.393877 0.210E-03 0.608745 0.138E-02 0.017776 0.352E-04 890.2803 + 192 -229.393865 0.209E-03 0.608663 0.137E-02 0.017774 0.351E-04 892.9740 + 193 -229.393889 0.209E-03 0.608805 0.137E-02 0.017778 0.351E-04 894.8225 + 194 -229.393872 0.209E-03 0.608693 0.137E-02 0.017775 0.350E-04 898.4582 + 195 -229.393871 0.208E-03 0.608699 0.136E-02 0.017775 0.349E-04 899.9409 + 196 -229.393852 0.208E-03 0.608555 0.136E-02 0.017773 0.348E-04 900.9985 + 197 -229.393846 0.207E-03 0.608542 0.136E-02 0.017771 0.346E-04 903.9223 + 198 -229.393827 0.207E-03 0.608383 0.136E-02 0.017769 0.345E-04 906.8512 + 201 -229.393773 0.203E-03 0.607967 0.133E-02 0.017761 0.339E-04 909.0552 + 202 -229.393763 0.202E-03 0.607885 0.132E-02 0.017761 0.338E-04 911.2464 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.776051050538869E-002 + ------- + +.. >>>>> [ RES MEM : 8.982277 GB ] [ VIRT MEM : 21.366428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1498.453367 s ] [ CPU TIME: 188427.782113 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.573360 GB ] [ VIRT MEM : 14.039463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1498.946641 s ] [ CPU TIME: 188449.065144 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8668247467557043 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29228661 +# PT2 -0.10147642 0.00020215 +# rPT2 -0.09970560 0.00019862 +# +# E+PT2 -229.39376304 0.00020215 +# E+rPT2 -229.39199221 0.00019862 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.669984326539702E-003 + E = -229.292286613254 + Variance = 0.607885208272733 +/- 1.324754228508001E-003 + PT norm = 0.133268565331021 +/- 1.267093092022281E-004 + PT2 = -0.101476422874605 +/- 2.021508294236425E-004 + rPT2 = -9.970560050931357E-002 +/- 1.986231803425548E-004 + E+PT2 = -229.393763036129 +/- 2.021508294236425E-004 + E+rPT2 = -229.391992213764 +/- 1.986231803425548E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.089113964812 + Vee = 238.609108823682 + Vecp = 0.000000000000000E+000 + T = 229.079488764669 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1091 -229.40800350 + -0.1206 -229.41332166 + -0.1410 -229.41002331 + -0.1727 -229.41039309 + -0.2165 -229.40989756 + -0.2667 -229.40952652 + -0.3199 -229.40896832 + =========== =================== + +* Number of unique alpha determinants 97260 +* Number of unique beta determinants 97240 +* Saved determinants 1310720 + +.. >>>>> [ RES MEM : 2.702080 GB ] [ VIRT MEM : 14.249588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1515.970866 s ] [ CPU TIME: 189716.122573 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.346592385321856 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2922866133 0.004670 0.210E-02 + 1 -229.3019660243 0.005213 0.910E-04 + 2 -229.3021433855 0.005163 0.791E-05 + 3 -229.3021671715 0.005200 0.133E-05 + 4 -229.3021707754 0.005196 0.174E-06 + 5 -229.3021712682 0.005192 0.246E-07 + 6 -229.3021713358 0.005193 0.333E-08 + 7 -229.3021713452 0.005193 0.435E-09 + 8 -229.3021713465 0.005193 0.570E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.172665 GB ] [ VIRT MEM : 16.234329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1584.884616 s ] [ CPU TIME: 198451.505824 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.961693 GB ] [ VIRT MEM : 14.515568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1585.013407 s ] [ CPU TIME: 198467.989695 s ] <<<<< .. + +* Energy of state 1 -229.3021713464971 +* S^2 of state 1 0.5192763961057133E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.942181 GB ] [ VIRT MEM : 14.511890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1592.774844 s ] [ CPU TIME: 198600.521045 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.640560 GB ] [ VIRT MEM : 14.171692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1593.387215 s ] [ CPU TIME: 198672.269638 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -229.3021713464971 + +.. >>>>> [ RES MEM : 2.842510 GB ] [ VIRT MEM : 14.399292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1593.750205 s ] [ CPU TIME: 198718.732523 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.852299 GB ] [ VIRT MEM : 14.410038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1593.772046 s ] [ CPU TIME: 198721.528417 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 +* Number of tasks 1528269 +* Number of fragmented tasks 15959 +* Number of threads for PT2 128 +* Memory (Gb) 25.15940161943436 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.396030 0.214E-02 0.576523 0.142E-01 0.015956 0.367E-03 416.8260 + 4 -229.396305 0.147E-02 0.577997 0.971E-02 0.016012 0.253E-03 517.0475 + 5 -229.396039 0.116E-02 0.578323 0.742E-02 0.015911 0.222E-03 604.1177 + 6 -229.396452 0.104E-02 0.581162 0.676E-02 0.015966 0.190E-03 700.4671 + 7 -229.395471 0.133E-02 0.573756 0.954E-02 0.015843 0.198E-03 778.4866 + 8 -229.395607 0.114E-02 0.573806 0.818E-02 0.015887 0.172E-03 869.0070 + 9 -229.394705 0.137E-02 0.567164 0.995E-02 0.015764 0.198E-03 948.0345 + 10 -229.393983 0.143E-02 0.561861 0.105E-01 0.015669 0.201E-03 963.1258 + 11 -229.394127 0.129E-02 0.562824 0.938E-02 0.015695 0.184E-03 987.6063 + 12 -229.394017 0.118E-02 0.562189 0.856E-02 0.015680 0.168E-03 1052.0659 + 13 -229.394020 0.109E-02 0.562624 0.787E-02 0.015666 0.155E-03 1074.0332 + 14 -229.393984 0.100E-02 0.561655 0.734E-02 0.015681 0.144E-03 1135.1779 + 15 -229.393759 0.957E-03 0.560696 0.691E-02 0.015631 0.141E-03 1178.6602 + 16 -229.393588 0.911E-03 0.559138 0.665E-02 0.015615 0.133E-03 1184.5361 + 17 -229.393358 0.885E-03 0.557155 0.648E-02 0.015592 0.128E-03 1213.3748 + 18 -229.393343 0.833E-03 0.557774 0.614E-02 0.015574 0.122E-03 1250.7067 + 19 -229.393521 0.813E-03 0.559516 0.613E-02 0.015591 0.117E-03 1312.7988 + 20 -229.393411 0.779E-03 0.558498 0.590E-02 0.015581 0.112E-03 1377.9052 + 21 -229.393310 0.747E-03 0.558374 0.561E-02 0.015552 0.110E-03 1388.7353 + 22 -229.393281 0.720E-03 0.557993 0.538E-02 0.015552 0.107E-03 1420.4936 + 23 -229.393154 0.699E-03 0.557192 0.520E-02 0.015532 0.104E-03 1445.0839 + 24 -229.393000 0.687E-03 0.556132 0.509E-02 0.015511 0.102E-03 1485.1614 + 25 -229.393089 0.655E-03 0.556460 0.486E-02 0.015532 0.975E-04 1503.1219 + 26 -229.393217 0.642E-03 0.557203 0.473E-02 0.015553 0.960E-04 1518.7427 + 27 -229.393349 0.632E-03 0.557877 0.460E-02 0.015578 0.956E-04 1575.3525 + 28 -229.393341 0.609E-03 0.558070 0.443E-02 0.015569 0.926E-04 1630.1177 + 29 -229.393474 0.602E-03 0.559555 0.453E-02 0.015576 0.896E-04 1684.2812 + 30 -229.393535 0.585E-03 0.559915 0.439E-02 0.015587 0.872E-04 1739.6379 + 31 -229.393561 0.554E-03 0.560086 0.414E-02 0.015590 0.836E-04 1755.7107 + 32 -229.393507 0.539E-03 0.559883 0.401E-02 0.015578 0.818E-04 1798.7064 + 33 -229.393594 0.530E-03 0.560646 0.396E-02 0.015586 0.797E-04 1821.8037 + 34 -229.393713 0.513E-03 0.561147 0.380E-02 0.015612 0.790E-04 1876.4120 + 35 -229.393813 0.508E-03 0.561824 0.375E-02 0.015627 0.782E-04 1892.5991 + 36 -229.393864 0.497E-03 0.562101 0.367E-02 0.015635 0.765E-04 1912.3117 + 37 -229.393824 0.485E-03 0.561675 0.359E-02 0.015634 0.744E-04 1926.8581 + 38 -229.393816 0.472E-03 0.561510 0.350E-02 0.015635 0.724E-04 1941.4591 + 39 -229.393866 0.469E-03 0.561803 0.345E-02 0.015643 0.722E-04 1963.5679 + 40 -229.393923 0.461E-03 0.562323 0.340E-02 0.015649 0.706E-04 1985.3090 + 41 -229.394056 0.469E-03 0.563455 0.351E-02 0.015664 0.705E-04 2033.9211 + 42 -229.394196 0.479E-03 0.564686 0.364E-02 0.015679 0.705E-04 2072.9445 + 43 -229.394180 0.467E-03 0.564372 0.355E-02 0.015683 0.684E-04 2117.5848 + 44 -229.394147 0.457E-03 0.564175 0.348E-02 0.015678 0.670E-04 2128.9402 + 45 -229.394169 0.447E-03 0.564508 0.341E-02 0.015676 0.656E-04 2149.7254 + 46 -229.394216 0.439E-03 0.564890 0.334E-02 0.015680 0.647E-04 2159.7670 + 47 -229.394260 0.431E-03 0.565178 0.328E-02 0.015687 0.637E-04 2200.6543 + 48 -229.394407 0.447E-03 0.566245 0.339E-02 0.015707 0.656E-04 2219.2984 + 49 -229.394372 0.441E-03 0.566031 0.336E-02 0.015702 0.640E-04 2234.4898 + 50 -229.394417 0.434E-03 0.566690 0.335E-02 0.015702 0.627E-04 2259.5384 + 51 -229.394364 0.429E-03 0.566414 0.330E-02 0.015691 0.624E-04 2285.6779 + 52 -229.394351 0.427E-03 0.566352 0.329E-02 0.015689 0.618E-04 2307.2300 + 53 -229.394314 0.421E-03 0.566068 0.324E-02 0.015683 0.609E-04 2319.9173 + 54 -229.394342 0.414E-03 0.566177 0.318E-02 0.015689 0.600E-04 2340.5239 + 55 -229.394370 0.407E-03 0.566328 0.312E-02 0.015694 0.591E-04 2355.7597 + 56 -229.394349 0.400E-03 0.566122 0.307E-02 0.015691 0.581E-04 2365.3179 + 57 -229.394305 0.397E-03 0.565638 0.306E-02 0.015691 0.569E-04 2370.8323 + 58 -229.394328 0.391E-03 0.565684 0.300E-02 0.015697 0.563E-04 2395.2212 + 59 -229.394272 0.389E-03 0.565489 0.296E-02 0.015684 0.569E-04 2399.4082 + 60 -229.394257 0.382E-03 0.565444 0.291E-02 0.015680 0.561E-04 2415.4196 + 61 -229.394275 0.376E-03 0.565580 0.286E-02 0.015682 0.552E-04 2432.3224 + 62 -229.394296 0.371E-03 0.565866 0.283E-02 0.015683 0.543E-04 2446.4115 + 63 -229.394348 0.361E-03 0.566042 0.275E-02 0.015695 0.529E-04 2468.9221 + 64 -229.394430 0.364E-03 0.566498 0.274E-02 0.015710 0.543E-04 2476.0078 + 65 -229.394399 0.360E-03 0.566250 0.271E-02 0.015705 0.537E-04 2489.2015 + 66 -229.394460 0.360E-03 0.566812 0.273E-02 0.015711 0.532E-04 2490.9549 + 67 -229.394441 0.355E-03 0.566709 0.269E-02 0.015707 0.526E-04 2507.6693 + 68 -229.394485 0.352E-03 0.567137 0.268E-02 0.015711 0.519E-04 2526.1182 + 69 -229.394354 0.371E-03 0.566261 0.279E-02 0.015691 0.550E-04 2546.4308 + 70 -229.394317 0.367E-03 0.565976 0.276E-02 0.015686 0.545E-04 2553.5391 + 71 -229.394336 0.359E-03 0.566214 0.268E-02 0.015685 0.538E-04 2572.1984 + 72 -229.394321 0.354E-03 0.565921 0.266E-02 0.015687 0.530E-04 2578.2779 + 73 -229.394303 0.350E-03 0.565871 0.262E-02 0.015683 0.525E-04 2589.8832 + 74 -229.394285 0.346E-03 0.565775 0.259E-02 0.015679 0.519E-04 2614.0899 + 75 -229.394255 0.342E-03 0.565685 0.255E-02 0.015672 0.517E-04 2625.6864 + 76 -229.394259 0.338E-03 0.565693 0.252E-02 0.015672 0.510E-04 2640.4340 + 77 -229.394310 0.337E-03 0.566169 0.251E-02 0.015677 0.507E-04 2658.3292 + 78 -229.394421 0.351E-03 0.566989 0.261E-02 0.015691 0.522E-04 2672.9684 + 79 -229.394381 0.348E-03 0.566704 0.260E-02 0.015686 0.519E-04 2678.6325 + 80 -229.394391 0.344E-03 0.566737 0.256E-02 0.015688 0.513E-04 2694.2688 + 81 -229.394342 0.343E-03 0.566364 0.256E-02 0.015681 0.510E-04 2701.3258 + 82 -229.394421 0.348E-03 0.566952 0.259E-02 0.015692 0.514E-04 2715.0520 + 83 -229.394387 0.346E-03 0.566685 0.258E-02 0.015688 0.509E-04 2716.9156 + 84 -229.394370 0.342E-03 0.566664 0.255E-02 0.015684 0.505E-04 2732.2226 + 85 -229.394387 0.339E-03 0.566658 0.252E-02 0.015689 0.498E-04 2744.7862 + 86 -229.394304 0.345E-03 0.566024 0.257E-02 0.015679 0.503E-04 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0.203E-03 0.565701 0.138E-02 0.015684 0.330E-04 3988.1238 + 229 -229.394285 0.202E-03 0.565665 0.138E-02 0.015683 0.329E-04 3998.9792 + 230 -229.394269 0.202E-03 0.565562 0.137E-02 0.015681 0.329E-04 4006.8123 + 231 -229.394276 0.201E-03 0.565601 0.137E-02 0.015682 0.328E-04 4016.6747 + 232 -229.394260 0.201E-03 0.565491 0.137E-02 0.015680 0.327E-04 4029.3785 + 234 -229.394272 0.201E-03 0.565586 0.137E-02 0.015681 0.327E-04 4038.5053 + 235 -229.394270 0.200E-03 0.565554 0.136E-02 0.015681 0.325E-04 4046.1352 + 236 -229.394270 0.199E-03 0.565536 0.135E-02 0.015681 0.324E-04 4048.7106 + 237 -229.394277 0.199E-03 0.565578 0.135E-02 0.015683 0.323E-04 4053.6291 + 239 -229.394300 0.198E-03 0.565754 0.134E-02 0.015685 0.321E-04 4058.2952 + 240 -229.394295 0.197E-03 0.565707 0.134E-02 0.015685 0.319E-04 4060.7048 + 241 -229.394284 0.196E-03 0.565632 0.134E-02 0.015683 0.319E-04 4067.8154 + 242 -229.394295 0.196E-03 0.565700 0.133E-02 0.015685 0.318E-04 4074.6741 + 243 -229.394312 0.195E-03 0.565889 0.132E-02 0.015686 0.317E-04 4076.0292 + 244 -229.394324 0.194E-03 0.565940 0.131E-02 0.015689 0.317E-04 4089.4520 + 245 -229.394331 0.194E-03 0.566024 0.131E-02 0.015689 0.315E-04 4096.6639 + 247 -229.394291 0.194E-03 0.565769 0.131E-02 0.015683 0.316E-04 4103.6242 + 248 -229.394308 0.194E-03 0.565875 0.131E-02 0.015685 0.316E-04 4113.1245 + 250 -229.394318 0.193E-03 0.565945 0.130E-02 0.015687 0.316E-04 4119.9916 + 251 -229.394328 0.193E-03 0.565987 0.130E-02 0.015689 0.315E-04 4133.0857 + 252 -229.394349 0.193E-03 0.566100 0.130E-02 0.015693 0.317E-04 4135.8140 + 253 -229.394343 0.192E-03 0.566044 0.129E-02 0.015693 0.315E-04 4143.2655 + 254 -229.394322 0.189E-03 0.565907 0.127E-02 0.015689 0.311E-04 4147.8668 + 255 -229.394324 0.188E-03 0.565921 0.126E-02 0.015690 0.310E-04 4157.3315 + 256 -229.394323 0.188E-03 0.565897 0.126E-02 0.015690 0.309E-04 4162.2062 + 257 -229.394311 0.187E-03 0.565792 0.126E-02 0.015688 0.308E-04 4171.2601 + 258 -229.394304 0.187E-03 0.565739 0.125E-02 0.015687 0.307E-04 4184.0238 + 259 -229.394335 0.189E-03 0.565940 0.127E-02 0.015692 0.310E-04 4191.6811 + 260 -229.394357 0.189E-03 0.566052 0.127E-02 0.015697 0.312E-04 4202.7069 + 262 -229.394331 0.189E-03 0.565898 0.126E-02 0.015692 0.311E-04 4205.8235 + 263 -229.394310 0.189E-03 0.565754 0.127E-02 0.015689 0.312E-04 4216.7826 + 264 -229.394308 0.189E-03 0.565734 0.126E-02 0.015689 0.310E-04 4228.4271 + 265 -229.394307 0.188E-03 0.565717 0.126E-02 0.015689 0.309E-04 4230.9209 + 266 -229.394310 0.187E-03 0.565734 0.125E-02 0.015690 0.308E-04 4242.9355 + 267 -229.394306 0.186E-03 0.565685 0.125E-02 0.015690 0.307E-04 4249.9954 + 268 -229.394301 0.186E-03 0.565635 0.124E-02 0.015689 0.306E-04 4254.7460 + 269 -229.394299 0.185E-03 0.565651 0.124E-02 0.015688 0.305E-04 4258.3782 + 270 -229.394298 0.184E-03 0.565637 0.123E-02 0.015688 0.304E-04 4266.8837 + 271 -229.394291 0.184E-03 0.565566 0.123E-02 0.015688 0.302E-04 4276.6520 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.568757033737520E-002 + ------- + +.. >>>>> [ RES MEM : 3.133598 GB ] [ VIRT MEM : 14.700340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5880.615039 s ] [ CPU TIME: 745152.325128 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.084747 GB ] [ VIRT MEM : 14.646622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5880.681258 s ] [ CPU TIME: 745160.803581 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8789991776632934 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.30217135 +# PT2 -0.09211966 0.00018350 +# rPT2 -0.09069685 0.00018067 +# +# E+PT2 -229.39429101 0.00018350 +# E+rPT2 -229.39286819 0.00018067 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.192763961057133E-003 + E = -229.302171346497 + Variance = 0.565566038562922 +/- 1.228211307266611E-003 + PT norm = 0.125250031286923 +/- 1.205201141638831E-004 + PT2 = -9.211965929048116E-002 +/- 1.835008455737573E-004 + rPT2 = -9.069684613732380E-002 +/- 1.806666251835738E-004 + E+PT2 = -229.394291005788 +/- 1.835008455737573E-004 + E+rPT2 = -229.392868192634 +/- 1.806666251835738E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.095142898483 + Vee = 238.584342946524 + Vecp = 0.000000000000000E+000 + T = 229.100398842255 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0997 -229.40168723 + -0.1091 -229.40474792 + -0.1206 -229.40932700 + -0.1410 -229.40878704 + -0.1727 -229.40961739 + -0.2165 -229.40948274 + -0.2667 -229.40927767 + =========== =================== + +* Number of unique alpha determinants 155992 +* Number of unique beta determinants 155997 +* Saved determinants 2621440 + +.. >>>>> [ RES MEM : 2.887894 GB ] [ VIRT MEM : 14.768143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5919.370645 s ] [ CPU TIME: 748172.367514 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.490836523473263 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3021713465 0.005193 0.196E-02 + 1 -229.3116276161 0.005470 0.202E-03 + 2 -229.3118258346 0.005408 0.100E-04 + 3 -229.3118549160 0.005406 0.132E-05 + 4 -229.3118588507 0.005399 0.208E-06 + 5 -229.3118594591 0.005393 0.335E-07 + 6 -229.3118595526 0.005393 0.513E-08 + 7 -229.3118595675 0.005393 0.776E-09 + 8 -229.3118595698 0.005393 0.107E-09 + 9 -229.3118595701 0.005393 0.148E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.700565 GB ] [ VIRT MEM : 18.495453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6107.726539 s ] [ CPU TIME: 771854.490933 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.083332 GB ] [ VIRT MEM : 14.972000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6107.982840 s ] [ CPU TIME: 771873.001397 s ] <<<<< .. + +* Energy of state 1 -229.3118595700922 +* S^2 of state 1 0.5392628805997772E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.852695 GB ] [ VIRT MEM : 14.735630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6124.421891 s ] [ CPU TIME: 772089.214746 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.962723 GB ] [ VIRT MEM : 14.841736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6125.316211 s ] [ CPU TIME: 772189.177014 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -229.3118595700922 + +.. >>>>> [ RES MEM : 3.352173 GB ] [ VIRT MEM : 15.259548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6126.005799 s ] [ CPU TIME: 772277.445631 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.371487 GB ] [ VIRT MEM : 15.281036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6126.042516 s ] [ CPU TIME: 772282.145275 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* Number of tasks 2982933 +* Number of fragmented tasks 16377 +* Number of threads for PT2 128 +* Memory (Gb) 32.34714178908617 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.398181 0.289E-02 0.550472 0.162E-01 0.014124 0.489E-03 1261.9205 + 4 -229.396588 0.261E-02 0.537025 0.183E-01 0.013944 0.386E-03 1562.6646 + 5 -229.394817 0.273E-02 0.523453 0.200E-01 0.013707 0.386E-03 1845.0191 + 6 -229.395744 0.241E-02 0.528248 0.169E-01 0.013882 0.362E-03 2128.9853 + 7 -229.395833 0.202E-02 0.529050 0.142E-01 0.013891 0.301E-03 2351.3479 + 8 -229.396429 0.184E-02 0.533712 0.131E-01 0.013963 0.269E-03 2622.6089 + 9 -229.397325 0.185E-02 0.538820 0.127E-01 0.014123 0.285E-03 2862.1293 + 10 -229.396782 0.173E-02 0.535685 0.117E-01 0.014031 0.269E-03 2911.7645 + 11 -229.396949 0.157E-02 0.535112 0.106E-01 0.014101 0.253E-03 2984.7130 + 12 -229.397205 0.146E-02 0.537320 0.989E-02 0.014128 0.233E-03 3183.4773 + 13 -229.397278 0.134E-02 0.538475 0.916E-02 0.014126 0.214E-03 3245.3328 + 14 -229.397152 0.125E-02 0.538728 0.847E-02 0.014083 0.203E-03 3418.6057 + 15 -229.397407 0.118E-02 0.540695 0.805E-02 0.014115 0.191E-03 3549.6538 + 16 -229.397570 0.112E-02 0.541558 0.757E-02 0.014146 0.181E-03 3565.6396 + 17 -229.397651 0.106E-02 0.542308 0.722E-02 0.014157 0.171E-03 3611.3692 + 18 -229.397339 0.105E-02 0.539712 0.729E-02 0.014121 0.166E-03 3740.5460 + 19 -229.397234 0.995E-03 0.538765 0.696E-02 0.014109 0.157E-03 3927.0653 + 20 -229.397071 0.967E-03 0.538015 0.670E-02 0.014073 0.155E-03 4109.1674 + 21 -229.397005 0.922E-03 0.537218 0.642E-02 0.014071 0.147E-03 4137.1665 + 22 -229.396802 0.902E-03 0.535445 0.638E-02 0.014049 0.142E-03 4191.9407 + 23 -229.396669 0.873E-03 0.534265 0.620E-02 0.014036 0.137E-03 4233.8375 + 24 -229.396671 0.835E-03 0.534409 0.594E-02 0.014032 0.131E-03 4330.6131 + 25 -229.396659 0.801E-03 0.533880 0.572E-02 0.014041 0.126E-03 4392.0693 + 26 -229.396344 0.832E-03 0.531945 0.583E-02 0.013988 0.132E-03 4432.2201 + 27 -229.396309 0.801E-03 0.531476 0.562E-02 0.013988 0.127E-03 4608.3601 + 28 -229.396328 0.772E-03 0.531569 0.542E-02 0.013992 0.123E-03 4761.3248 + 29 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0.530390 0.442E-02 0.013988 0.998E-04 6004.8350 + 43 -229.396255 0.618E-03 0.530894 0.434E-02 0.013984 0.975E-04 6135.7419 + 44 -229.396180 0.608E-03 0.530498 0.426E-02 0.013970 0.964E-04 6172.2515 + 45 -229.396142 0.591E-03 0.529984 0.418E-02 0.013971 0.938E-04 6234.4566 + 46 -229.396169 0.579E-03 0.530454 0.412E-02 0.013968 0.917E-04 6264.1879 + 47 -229.396372 0.603E-03 0.531638 0.420E-02 0.014004 0.969E-04 6380.2482 + 48 -229.396410 0.592E-03 0.531842 0.412E-02 0.014011 0.951E-04 6434.0711 + 49 -229.396352 0.582E-03 0.531468 0.405E-02 0.014003 0.934E-04 6470.3638 + 50 -229.396266 0.577E-03 0.530928 0.400E-02 0.013989 0.928E-04 6526.1891 + 51 -229.396203 0.569E-03 0.530425 0.396E-02 0.013981 0.913E-04 6568.7707 + 52 -229.396285 0.564E-03 0.531272 0.397E-02 0.013987 0.897E-04 6609.7470 + 53 -229.396191 0.561E-03 0.530887 0.391E-02 0.013967 0.902E-04 6643.3555 + 54 -229.396247 0.553E-03 0.531200 0.385E-02 0.013977 0.891E-04 6695.0829 + 55 -229.396393 0.582E-03 0.531651 0.392E-02 0.014013 0.970E-04 6740.3386 + 56 -229.396376 0.572E-03 0.531594 0.385E-02 0.014008 0.953E-04 6764.6178 + 57 -229.396347 0.562E-03 0.531446 0.378E-02 0.014002 0.938E-04 6775.9310 + 58 -229.396170 0.580E-03 0.530244 0.391E-02 0.013975 0.960E-04 6828.6773 + 59 -229.396188 0.571E-03 0.530145 0.384E-02 0.013984 0.947E-04 6848.4466 + 60 -229.396161 0.562E-03 0.530096 0.378E-02 0.013977 0.933E-04 6878.2356 + 61 -229.396164 0.552E-03 0.530189 0.372E-02 0.013975 0.918E-04 6923.0448 + 62 -229.396189 0.540E-03 0.530498 0.364E-02 0.013976 0.896E-04 6960.2146 + 63 -229.396281 0.539E-03 0.531155 0.364E-02 0.013989 0.892E-04 7034.9861 + 64 -229.396171 0.542E-03 0.530577 0.363E-02 0.013969 0.903E-04 7055.2108 + 65 -229.396099 0.538E-03 0.530270 0.358E-02 0.013953 0.902E-04 7084.6891 + 66 -229.396218 0.543E-03 0.531024 0.361E-02 0.013972 0.908E-04 7093.8386 + 67 -229.396296 0.541E-03 0.531597 0.360E-02 0.013983 0.901E-04 7131.7563 + 68 -229.396280 0.533E-03 0.531429 0.355E-02 0.013982 0.888E-04 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-229.396108 0.206E-03 0.529846 0.136E-02 0.013968 0.335E-04 12594.2558 + 362 -229.396113 0.206E-03 0.529893 0.136E-02 0.013968 0.334E-04 12604.6796 + 363 -229.396117 0.205E-03 0.529924 0.135E-02 0.013969 0.334E-04 12617.3002 + 364 -229.396128 0.205E-03 0.529993 0.135E-02 0.013971 0.333E-04 12638.7137 + 366 -229.396140 0.202E-03 0.530046 0.132E-02 0.013973 0.329E-04 12639.9311 + 367 -229.396144 0.201E-03 0.530078 0.132E-02 0.013973 0.328E-04 12651.3175 + 368 -229.396137 0.201E-03 0.530041 0.131E-02 0.013972 0.327E-04 12663.7118 + 369 -229.396155 0.201E-03 0.530185 0.132E-02 0.013974 0.327E-04 12676.8016 + 370 -229.396169 0.201E-03 0.530258 0.132E-02 0.013977 0.327E-04 12680.6939 + 371 -229.396183 0.201E-03 0.530347 0.132E-02 0.013979 0.327E-04 12701.7094 + 372 -229.396168 0.201E-03 0.530260 0.132E-02 0.013977 0.327E-04 12722.2196 + 373 -229.396156 0.201E-03 0.530193 0.131E-02 0.013975 0.327E-04 12729.6436 + 374 -229.396162 0.200E-03 0.530222 0.131E-02 0.013976 0.327E-04 12751.3938 + 375 -229.396154 0.200E-03 0.530176 0.131E-02 0.013974 0.326E-04 12760.9822 + 377 -229.396150 0.200E-03 0.530160 0.131E-02 0.013973 0.325E-04 12766.8054 + 378 -229.396159 0.199E-03 0.530251 0.131E-02 0.013975 0.325E-04 12788.6749 + 379 -229.396150 0.199E-03 0.530196 0.131E-02 0.013973 0.324E-04 12803.7108 + 380 -229.396156 0.199E-03 0.530206 0.130E-02 0.013974 0.324E-04 12826.3044 + 381 -229.396150 0.198E-03 0.530178 0.130E-02 0.013973 0.323E-04 12833.0991 + 382 -229.396151 0.198E-03 0.530196 0.130E-02 0.013973 0.322E-04 12851.1986 + 383 -229.396138 0.197E-03 0.530113 0.130E-02 0.013971 0.322E-04 12859.3879 + 384 -229.396145 0.197E-03 0.530153 0.129E-02 0.013972 0.321E-04 12877.5224 + 385 -229.396140 0.197E-03 0.530121 0.129E-02 0.013971 0.321E-04 12889.5013 + 386 -229.396127 0.197E-03 0.530031 0.129E-02 0.013969 0.320E-04 12906.1112 + 387 -229.396125 0.195E-03 0.530028 0.127E-02 0.013969 0.318E-04 12927.5711 + 388 -229.396136 0.195E-03 0.530094 0.127E-02 0.013971 0.318E-04 12944.8246 + 389 -229.396125 0.194E-03 0.530040 0.127E-02 0.013969 0.317E-04 12951.6853 + 390 -229.396123 0.194E-03 0.530040 0.127E-02 0.013968 0.317E-04 12959.0956 + 391 -229.396116 0.194E-03 0.530017 0.126E-02 0.013967 0.316E-04 12963.3197 + 392 -229.396101 0.194E-03 0.529911 0.127E-02 0.013964 0.316E-04 12975.7837 + 393 -229.396095 0.193E-03 0.529871 0.126E-02 0.013963 0.316E-04 12988.1842 + 394 -229.396094 0.193E-03 0.529864 0.126E-02 0.013963 0.315E-04 13007.3885 + 395 -229.396083 0.193E-03 0.529803 0.126E-02 0.013961 0.315E-04 13024.8489 + 396 -229.396097 0.193E-03 0.529888 0.126E-02 0.013964 0.315E-04 13026.7617 + 397 -229.396101 0.192E-03 0.529901 0.126E-02 0.013964 0.314E-04 13035.0071 + 398 -229.396109 0.192E-03 0.529938 0.125E-02 0.013966 0.314E-04 13050.5367 + 399 -229.396104 0.192E-03 0.529896 0.125E-02 0.013965 0.313E-04 13060.9992 + 400 -229.396100 0.191E-03 0.529873 0.125E-02 0.013965 0.313E-04 13063.2207 + 401 -229.396113 0.191E-03 0.529948 0.125E-02 0.013967 0.312E-04 13074.6352 + 402 -229.396112 0.191E-03 0.529941 0.124E-02 0.013967 0.312E-04 13090.7733 + 403 -229.396119 0.190E-03 0.529989 0.124E-02 0.013968 0.311E-04 13113.9270 + 404 -229.396117 0.190E-03 0.529988 0.124E-02 0.013967 0.310E-04 13123.6519 + 405 -229.396113 0.189E-03 0.529959 0.124E-02 0.013967 0.310E-04 13135.7363 + 406 -229.396106 0.189E-03 0.529927 0.123E-02 0.013965 0.309E-04 13160.3967 + 407 -229.396100 0.189E-03 0.529886 0.123E-02 0.013964 0.309E-04 13162.2978 + 408 -229.396113 0.189E-03 0.529972 0.123E-02 0.013966 0.308E-04 13164.2642 + 409 -229.396123 0.188E-03 0.530021 0.123E-02 0.013968 0.308E-04 13173.4905 + 410 -229.396120 0.188E-03 0.529988 0.123E-02 0.013968 0.307E-04 13188.6233 + 411 -229.396110 0.188E-03 0.529920 0.122E-02 0.013967 0.307E-04 13200.8616 + 412 -229.396112 0.187E-03 0.529935 0.122E-02 0.013967 0.306E-04 13213.4704 + 413 -229.396115 0.187E-03 0.529950 0.122E-02 0.013967 0.305E-04 13217.1533 + 414 -229.396104 0.187E-03 0.529883 0.122E-02 0.013965 0.305E-04 13226.4097 + 415 -229.396078 0.184E-03 0.529714 0.119E-02 0.013961 0.301E-04 13231.2485 + 416 -229.396089 0.183E-03 0.529792 0.119E-02 0.013963 0.300E-04 13239.2101 + 417 -229.396108 0.184E-03 0.529914 0.120E-02 0.013966 0.301E-04 13244.6852 + 418 -229.396105 0.183E-03 0.529901 0.119E-02 0.013965 0.300E-04 13264.3461 + 420 -229.396097 0.183E-03 0.529838 0.119E-02 0.013964 0.300E-04 13281.8866 + 421 -229.396104 0.183E-03 0.529887 0.119E-02 0.013965 0.300E-04 13303.8663 + 422 -229.396109 0.183E-03 0.529922 0.119E-02 0.013966 0.299E-04 13322.3596 + 423 -229.396094 0.183E-03 0.529831 0.119E-02 0.013964 0.299E-04 13338.4768 + 424 -229.396095 0.182E-03 0.529823 0.119E-02 0.013964 0.299E-04 13349.9962 + 425 -229.396098 0.182E-03 0.529825 0.119E-02 0.013965 0.298E-04 13351.9581 + 426 -229.396092 0.182E-03 0.529787 0.118E-02 0.013964 0.298E-04 13362.6916 + 427 -229.396097 0.181E-03 0.529812 0.118E-02 0.013965 0.297E-04 13369.9748 + 428 -229.396087 0.181E-03 0.529749 0.118E-02 0.013963 0.297E-04 13379.8936 + 429 -229.396073 0.181E-03 0.529670 0.118E-02 0.013961 0.297E-04 13387.6747 + 430 -229.396074 0.181E-03 0.529662 0.118E-02 0.013961 0.296E-04 13404.8612 + 431 -229.396087 0.181E-03 0.529765 0.118E-02 0.013963 0.296E-04 13412.3240 + 432 -229.396083 0.181E-03 0.529748 0.118E-02 0.013962 0.295E-04 13434.1838 + 433 -229.396079 0.180E-03 0.529718 0.117E-02 0.013962 0.295E-04 13439.6328 + 434 -229.396073 0.180E-03 0.529699 0.117E-02 0.013960 0.295E-04 13441.8604 + 435 -229.396064 0.180E-03 0.529651 0.117E-02 0.013959 0.294E-04 13449.6586 + 437 -229.396061 0.179E-03 0.529629 0.116E-02 0.013958 0.293E-04 13461.7825 + 438 -229.396062 0.179E-03 0.529642 0.116E-02 0.013958 0.292E-04 13468.4519 + 439 -229.396042 0.178E-03 0.529514 0.116E-02 0.013955 0.292E-04 13482.5685 + 440 -229.396027 0.179E-03 0.529415 0.116E-02 0.013953 0.293E-04 13501.0374 + 441 -229.396037 0.178E-03 0.529476 0.116E-02 0.013954 0.292E-04 13511.8607 + 442 -229.396047 0.178E-03 0.529553 0.116E-02 0.013956 0.292E-04 13538.0969 + 444 -229.396034 0.178E-03 0.529466 0.116E-02 0.013954 0.291E-04 13542.9854 + 445 -229.396022 0.178E-03 0.529380 0.116E-02 0.013952 0.291E-04 13550.8105 + 446 -229.396016 0.178E-03 0.529351 0.115E-02 0.013951 0.291E-04 13562.7318 + 448 -229.396025 0.177E-03 0.529415 0.115E-02 0.013952 0.290E-04 13563.8335 + 449 -229.396014 0.177E-03 0.529344 0.115E-02 0.013950 0.290E-04 13569.0770 + 450 -229.396012 0.177E-03 0.529339 0.115E-02 0.013950 0.289E-04 13576.7564 + 451 -229.396004 0.177E-03 0.529293 0.115E-02 0.013948 0.289E-04 13579.3375 + 452 -229.396010 0.176E-03 0.529326 0.115E-02 0.013950 0.289E-04 13601.2229 + 453 -229.396014 0.176E-03 0.529366 0.114E-02 0.013950 0.288E-04 13612.3069 + 454 -229.396028 0.176E-03 0.529465 0.115E-02 0.013952 0.288E-04 13626.1887 + 455 -229.396032 0.176E-03 0.529503 0.114E-02 0.013952 0.287E-04 13641.2210 + 456 -229.396029 0.175E-03 0.529493 0.114E-02 0.013951 0.287E-04 13655.1435 + 457 -229.396023 0.175E-03 0.529456 0.114E-02 0.013950 0.286E-04 13660.6885 + 459 -229.396012 0.175E-03 0.529380 0.114E-02 0.013949 0.285E-04 13674.2172 + 460 -229.396012 0.174E-03 0.529376 0.113E-02 0.013949 0.285E-04 13679.8558 + 461 -229.396005 0.174E-03 0.529336 0.113E-02 0.013948 0.284E-04 13685.6768 + 462 -229.396006 0.174E-03 0.529352 0.113E-02 0.013948 0.284E-04 13701.9378 + 463 -229.396005 0.173E-03 0.529333 0.113E-02 0.013948 0.283E-04 13712.7602 + 465 -229.396020 0.173E-03 0.529404 0.113E-02 0.013951 0.284E-04 13714.7155 + 466 -229.396032 0.173E-03 0.529486 0.113E-02 0.013952 0.284E-04 13722.8948 + 467 -229.396022 0.171E-03 0.529400 0.111E-02 0.013951 0.280E-04 13736.6773 + 468 -229.396022 0.171E-03 0.529391 0.111E-02 0.013952 0.279E-04 13744.4059 + 469 -229.396031 0.171E-03 0.529428 0.111E-02 0.013953 0.279E-04 13746.7072 + 471 -229.396017 0.170E-03 0.529320 0.111E-02 0.013951 0.279E-04 13748.5829 + 472 -229.396006 0.170E-03 0.529256 0.111E-02 0.013950 0.279E-04 13759.4407 + 473 -229.396015 0.170E-03 0.529307 0.111E-02 0.013951 0.278E-04 13775.6827 + 474 -229.396023 0.170E-03 0.529358 0.111E-02 0.013953 0.278E-04 13788.9944 + 475 -229.396019 0.170E-03 0.529329 0.110E-02 0.013952 0.278E-04 13801.6486 + 476 -229.396015 0.169E-03 0.529302 0.110E-02 0.013951 0.277E-04 13809.4014 + 477 -229.396014 0.169E-03 0.529308 0.110E-02 0.013951 0.277E-04 13815.1809 + 479 -229.396002 0.169E-03 0.529232 0.110E-02 0.013949 0.276E-04 13828.2581 + 480 -229.395993 0.169E-03 0.529171 0.110E-02 0.013948 0.276E-04 13834.8971 + 481 -229.396006 0.169E-03 0.529235 0.110E-02 0.013950 0.276E-04 13849.2653 + 482 -229.396015 0.169E-03 0.529306 0.110E-02 0.013951 0.276E-04 13861.3636 + 483 -229.396014 0.168E-03 0.529298 0.109E-02 0.013951 0.275E-04 13872.2805 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.395111334363083E-002 + ------- + +.. >>>>> [ RES MEM : 4.328022 GB ] [ VIRT MEM : 16.072678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20015.726406 s ] [ CPU TIME: 2544630.638820 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.277889 GB ] [ VIRT MEM : 16.021893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20015.795503 s ] [ CPU TIME: 2544639.482246 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8895653656248559 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.31185957 +# PT2 -0.08415432 0.00016823 +# rPT2 -0.08299642 0.00016592 +# +# E+PT2 -229.39601389 0.00016823 +# E+rPT2 -229.39485599 0.00016592 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.392628805997772E-003 + E = -229.311859570092 + Variance = 0.529298057188465 +/- 1.093984820178418E-003 + PT norm = 0.118114831175559 +/- 1.165248730690369E-004 + PT2 = -8.415431505881001E-002 +/- 1.682348684613090E-004 + rPT2 = -8.299642256055187E-002 +/- 1.659200983630595E-004 + E+PT2 = -229.396013885151 +/- 1.682348684613090E-004 + E+rPT2 = -229.394855992653 +/- 1.659200983630595E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.102260083588 + Vee = 238.560991846311 + Vecp = 0.000000000000000E+000 + T = 229.121178903977 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0907 -229.41628083 + -0.0997 -229.40866824 + -0.1091 -229.40777202 + -0.1206 -229.40981945 + -0.1410 -229.40921616 + -0.1727 -229.40972584 + -0.2165 -229.40957378 + =========== =================== + +* Number of unique alpha determinants 253706 +* Number of unique beta determinants 253717 +* Saved determinants 5242880 + +.. >>>>> [ RES MEM : 4.221096 GB ] [ VIRT MEM : 16.536903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20105.764297 s ] [ CPU TIME: 2552551.480939 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.675637356936932 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3118595701 0.005393 0.191E-02 + 1 -229.3214769888 0.005488 0.190E-03 + 2 -229.3216666351 0.005410 0.909E-05 + 3 -229.3216936445 0.005415 0.130E-05 + 4 -229.3216975114 0.005411 0.197E-06 + 5 -229.3216981022 0.005403 0.296E-07 + 6 -229.3216981878 0.005400 0.463E-08 + 7 -229.3216982014 0.005400 0.729E-09 + 8 -229.3216982037 0.005400 0.122E-09 + 9 -229.3216982040 0.005400 0.195E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.786819 GB ] [ VIRT MEM : 23.954899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20651.099101 s ] [ CPU TIME: 2620233.726726 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.552399 GB ] [ VIRT MEM : 16.908009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20651.591867 s ] [ CPU TIME: 2620246.005988 s ] <<<<< .. + +* Energy of state 1 -229.3216982040257 +* S^2 of state 1 0.5400212085653457E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.109459 GB ] [ VIRT MEM : 16.435310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20681.927949 s ] [ CPU TIME: 2620557.468383 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.317005 GB ] [ VIRT MEM : 16.661884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20683.606274 s ] [ CPU TIME: 2620705.748895 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -229.3216982040257 + +.. >>>>> [ RES MEM : 5.095818 GB ] [ VIRT MEM : 17.498638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20685.389384 s ] [ CPU TIME: 2620922.711028 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.134869 GB ] [ VIRT MEM : 17.541611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20685.465789 s ] [ CPU TIME: 2620926.131588 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 +* Number of tasks 5832502 +* Number of fragmented tasks 16796 +* Number of threads for PT2 128 +* Memory (Gb) 32.65035677965730 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.401263 0.521E-02 0.514176 0.332E-01 0.012810 0.847E-03 3407.9643 + 4 -229.399530 0.400E-02 0.504464 0.248E-01 0.012499 0.665E-03 4249.8302 + 5 -229.399798 0.304E-02 0.506858 0.189E-01 0.012530 0.505E-03 5008.8925 + 6 -229.399557 0.246E-02 0.503532 0.156E-01 0.012530 0.407E-03 5778.6249 + 7 -229.399018 0.213E-02 0.499510 0.137E-01 0.012452 0.348E-03 6412.3383 + 8 -229.398861 0.183E-02 0.498449 0.118E-01 0.012424 0.299E-03 7163.6715 + 9 -229.399461 0.173E-02 0.503442 0.116E-01 0.012497 0.274E-03 7821.6002 + 10 -229.399619 0.154E-02 0.504303 0.103E-01 0.012526 0.246E-03 7951.1105 + 11 -229.399070 0.150E-02 0.500761 0.100E-01 0.012438 0.239E-03 8138.5569 + 12 -229.398768 0.140E-02 0.498548 0.937E-02 0.012395 0.223E-03 8664.9857 + 13 -229.398388 0.134E-02 0.495672 0.909E-02 0.012342 0.211E-03 8838.5334 + 14 -229.397712 0.142E-02 0.491503 0.941E-02 0.012234 0.225E-03 9304.2937 + 15 -229.397530 0.133E-02 0.490388 0.878E-02 0.012205 0.211E-03 9650.8967 + 16 -229.397556 0.124E-02 0.490323 0.821E-02 0.012214 0.197E-03 9697.5815 + 17 -229.397253 0.120E-02 0.487928 0.804E-02 0.012173 0.190E-03 9809.4606 + 18 -229.397582 0.118E-02 0.490073 0.788E-02 0.012224 0.186E-03 10181.1278 + 19 -229.397412 0.113E-02 0.488474 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0.158E-03 0.484640 0.103E-02 0.012146 0.256E-04 39142.6675 + 578 -229.396920 0.158E-03 0.484681 0.103E-02 0.012148 0.256E-04 39154.1415 + 579 -229.396930 0.158E-03 0.484734 0.103E-02 0.012149 0.256E-04 39171.9998 + 580 -229.396935 0.157E-03 0.484776 0.103E-02 0.012150 0.256E-04 39192.5515 + 582 -229.396942 0.157E-03 0.484820 0.103E-02 0.012151 0.256E-04 39200.0477 + 583 -229.396937 0.157E-03 0.484790 0.103E-02 0.012150 0.255E-04 39238.1096 + 584 -229.396932 0.157E-03 0.484758 0.103E-02 0.012149 0.255E-04 39271.8391 + 585 -229.396944 0.157E-03 0.484851 0.103E-02 0.012151 0.255E-04 39310.6785 + 586 -229.396943 0.157E-03 0.484849 0.103E-02 0.012151 0.255E-04 39335.4458 + 587 -229.396941 0.157E-03 0.484843 0.102E-02 0.012150 0.254E-04 39359.6538 + 588 -229.396928 0.157E-03 0.484748 0.103E-02 0.012149 0.255E-04 39362.2248 + 589 -229.396924 0.157E-03 0.484718 0.103E-02 0.012148 0.254E-04 39385.1447 + 590 -229.396927 0.157E-03 0.484739 0.102E-02 0.012148 0.254E-04 39389.7417 + 591 -229.396939 0.157E-03 0.484817 0.103E-02 0.012150 0.254E-04 39413.5006 + 592 -229.396956 0.157E-03 0.484928 0.103E-02 0.012153 0.255E-04 39435.0083 + 593 -229.396956 0.157E-03 0.484913 0.103E-02 0.012153 0.255E-04 39483.7733 + 594 -229.396960 0.157E-03 0.484940 0.103E-02 0.012154 0.255E-04 39514.1950 + 595 -229.396964 0.157E-03 0.484964 0.103E-02 0.012155 0.254E-04 39538.7075 + 596 -229.396972 0.157E-03 0.485003 0.102E-02 0.012156 0.254E-04 39541.0593 + 597 -229.396981 0.157E-03 0.485060 0.102E-02 0.012158 0.254E-04 39546.3688 + 598 -229.396973 0.157E-03 0.485014 0.102E-02 0.012156 0.254E-04 39548.1372 + 599 -229.396969 0.156E-03 0.485004 0.102E-02 0.012155 0.254E-04 39569.9182 + 600 -229.396957 0.157E-03 0.484922 0.102E-02 0.012153 0.254E-04 39588.2526 + 601 -229.396962 0.156E-03 0.484957 0.102E-02 0.012154 0.254E-04 39613.4799 + 602 -229.396963 0.156E-03 0.484968 0.102E-02 0.012154 0.254E-04 39649.6844 + 603 -229.396960 0.156E-03 0.484947 0.102E-02 0.012154 0.253E-04 39662.7100 + 604 -229.396963 0.156E-03 0.484970 0.102E-02 0.012154 0.253E-04 39670.9302 + 605 -229.396961 0.155E-03 0.484962 0.102E-02 0.012154 0.252E-04 39673.4980 + 606 -229.396960 0.155E-03 0.484943 0.101E-02 0.012154 0.252E-04 39718.1234 + 607 -229.396958 0.156E-03 0.484944 0.102E-02 0.012154 0.252E-04 39744.3857 + 608 -229.396960 0.155E-03 0.484957 0.102E-02 0.012154 0.252E-04 39791.9383 + 609 -229.396957 0.155E-03 0.484947 0.101E-02 0.012153 0.251E-04 39813.5655 + 610 -229.396954 0.155E-03 0.484941 0.101E-02 0.012153 0.251E-04 39818.0446 + 611 -229.396947 0.155E-03 0.484892 0.101E-02 0.012152 0.251E-04 39860.3554 + 612 -229.396948 0.154E-03 0.484884 0.101E-02 0.012152 0.251E-04 39895.4088 + 613 -229.396943 0.154E-03 0.484854 0.101E-02 0.012151 0.250E-04 39909.3047 + 614 -229.396947 0.154E-03 0.484890 0.101E-02 0.012152 0.250E-04 39934.1663 + 616 -229.396960 0.154E-03 0.484965 0.101E-02 0.012154 0.250E-04 39971.1012 + 617 -229.396952 0.154E-03 0.484908 0.101E-02 0.012153 0.250E-04 39984.0909 + 618 -229.396943 0.154E-03 0.484851 0.101E-02 0.012151 0.250E-04 40012.6457 + 619 -229.396936 0.154E-03 0.484798 0.101E-02 0.012150 0.250E-04 40041.9753 + 620 -229.396942 0.154E-03 0.484838 0.101E-02 0.012151 0.250E-04 40056.5502 + 622 -229.396942 0.154E-03 0.484851 0.100E-02 0.012151 0.249E-04 40081.4538 + 623 -229.396943 0.153E-03 0.484855 0.100E-02 0.012151 0.249E-04 40089.8990 + 624 -229.396932 0.154E-03 0.484780 0.100E-02 0.012150 0.249E-04 40128.9693 + 625 -229.396932 0.153E-03 0.484773 0.100E-02 0.012150 0.248E-04 40159.7530 + 626 -229.396932 0.153E-03 0.484773 0.100E-02 0.012150 0.248E-04 40188.9855 + 627 -229.396934 0.153E-03 0.484805 0.100E-02 0.012150 0.248E-04 40228.5500 + 628 -229.396934 0.153E-03 0.484805 0.999E-03 0.012150 0.247E-04 40231.2172 + 629 -229.396934 0.152E-03 0.484822 0.997E-03 0.012150 0.247E-04 40235.2806 + 630 -229.396938 0.152E-03 0.484846 0.996E-03 0.012150 0.246E-04 40259.0984 + 631 -229.396931 0.152E-03 0.484810 0.995E-03 0.012149 0.246E-04 40261.7234 + 632 -229.396930 0.152E-03 0.484796 0.994E-03 0.012149 0.246E-04 40288.5813 + 633 -229.396928 0.152E-03 0.484780 0.992E-03 0.012148 0.246E-04 40327.6920 + 634 -229.396928 0.151E-03 0.484786 0.991E-03 0.012148 0.245E-04 40332.0993 + 635 -229.396924 0.151E-03 0.484761 0.989E-03 0.012148 0.245E-04 40353.1895 + 637 -229.396934 0.151E-03 0.484826 0.990E-03 0.012149 0.245E-04 40354.7159 + 638 -229.396927 0.151E-03 0.484787 0.989E-03 0.012148 0.245E-04 40402.3400 + 639 -229.396928 0.151E-03 0.484790 0.988E-03 0.012148 0.244E-04 40443.8863 + 640 -229.396932 0.151E-03 0.484816 0.986E-03 0.012149 0.244E-04 40475.1206 + 642 -229.396922 0.150E-03 0.484759 0.985E-03 0.012147 0.244E-04 40500.2151 + 643 -229.396910 0.151E-03 0.484683 0.986E-03 0.012145 0.244E-04 40511.7713 + 644 -229.396904 0.151E-03 0.484662 0.986E-03 0.012144 0.244E-04 40524.5649 + 645 -229.396901 0.151E-03 0.484638 0.984E-03 0.012143 0.244E-04 40560.8358 + 646 -229.396902 0.150E-03 0.484642 0.983E-03 0.012144 0.244E-04 40574.8211 + 647 -229.396892 0.150E-03 0.484576 0.984E-03 0.012142 0.244E-04 40583.9519 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.214195613637242E-002 + ------- + +.. >>>>> [ RES MEM : 8.385670 GB ] [ VIRT MEM : 20.406013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61292.897995 s ] [ CPU TIME: 7796160.712256 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.463600 GB ] [ VIRT MEM : 20.491959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61293.022816 s ] [ CPU TIME: 7796160.836928 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9012965476570867 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.32169820 +# PT2 -0.07519392 0.00015048 +# rPT2 -0.07429187 0.00014868 +# +# E+PT2 -229.39689212 0.00015048 +# E+rPT2 -229.39599007 0.00014868 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.400212085653457E-003 + E = -229.321698204026 + Variance = 0.484576432981744 +/- 9.835373179772982E-004 + PT norm = 0.110190544677719 +/- 1.106181964887969E-004 + PT2 = -7.519391600812801E-002 +/- 1.504846108741589E-004 + rPT2 = -7.429186741271364E-002 +/- 1.486793526953478E-004 + E+PT2 = -229.396892120034 +/- 1.504846108741589E-004 + E+rPT2 = -229.395990071438 +/- 1.486793526953478E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.109899059762 + Vee = 238.537473409301 + Vecp = 0.000000000000000E+000 + T = 229.142497683228 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0830 -229.40566924 + -0.0907 -229.41019472 + -0.0997 -229.40833173 + -0.1091 -229.40787313 + -0.1206 -229.40926058 + -0.1410 -229.40899529 + -0.1727 -229.40949149 + =========== =================== + +* Number of unique alpha determinants 418983 +* Number of unique beta determinants 419155 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 6.906868 GB ] [ VIRT MEM : 19.745110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61598.904511 s ] [ CPU TIME: 7826676.405788 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 16.88776050508022 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3216982040 0.005400 0.187E-02 + 1 -229.3315111705 0.005309 0.227E-03 + 2 -229.3317153063 0.005274 0.114E-04 + 3 -229.3317464638 0.005288 0.121E-05 + 4 -229.3317503912 0.005290 0.206E-06 + 5 -229.3317510478 0.005281 0.328E-07 + 6 -229.3317511488 0.005277 0.569E-08 + 7 -229.3317511659 0.005276 0.101E-08 + 8 -229.3317511691 0.005277 0.181E-09 + 9 -229.3317511696 0.005277 0.322E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.378361 GB ] [ VIRT MEM : 33.838875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63954.921267 s ] [ CPU TIME: 8114700.308493 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.831429 GB ] [ VIRT MEM : 19.659168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63955.797738 s ] [ CPU TIME: 8114709.003267 s ] <<<<< .. + +* Energy of state 1 -229.3317511696320 +* S^2 of state 1 0.5276583060420655E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.823868 GB ] [ VIRT MEM : 19.659168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64016.951719 s ] [ CPU TIME: 8115250.046255 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.602428 GB ] [ VIRT MEM : 18.777512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64020.305910 s ] [ CPU TIME: 8115468.904944 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3317511696320 + +.. >>>>> [ RES MEM : 8.243561 GB ] [ VIRT MEM : 20.554703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64024.943346 s ] [ CPU TIME: 8115941.224836 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.243561 GB ] [ VIRT MEM : 20.554703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64025.156373 s ] [ CPU TIME: 8115941.437742 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 638 +* Number of tasks 11182278 +* Number of fragmented tasks 17094 +* Number of threads for PT2 128 +* Memory (Gb) 33.22953028891236 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.396422 0.167E-02 0.426027 0.109E-01 0.010200 0.291E-03 6984.9901 + 4 -229.396278 0.113E-02 0.426143 0.736E-02 0.010151 0.201E-03 8623.0009 + 5 -229.398191 0.222E-02 0.436998 0.129E-01 0.010493 0.396E-03 10064.1549 + 6 -229.398244 0.178E-02 0.435690 0.104E-01 0.010536 0.321E-03 11573.0370 + 7 -229.397666 0.161E-02 0.432113 0.951E-02 0.010443 0.287E-03 12699.8179 + 8 -229.397143 0.149E-02 0.430104 0.843E-02 0.010330 0.274E-03 14141.5009 + 9 -229.396879 0.133E-02 0.428511 0.758E-02 0.010287 0.244E-03 15447.4276 + 10 -229.397206 0.123E-02 0.430379 0.701E-02 0.010345 0.225E-03 15756.0155 + 11 -229.396860 0.117E-02 0.428483 0.664E-02 0.010283 0.213E-03 16144.2043 + 12 -229.396956 0.107E-02 0.429607 0.615E-02 0.010284 0.194E-03 16986.5400 + 13 -229.396588 0.105E-02 0.427383 0.609E-02 0.010223 0.189E-03 17323.6340 + 14 -229.396873 0.102E-02 0.429358 0.598E-02 0.010263 0.179E-03 18284.8468 + 15 -229.396748 0.953E-03 0.428345 0.564E-02 0.010248 0.168E-03 19091.7586 + 16 -229.396687 0.892E-03 0.428210 0.527E-02 0.010232 0.157E-03 19176.1135 + 17 -229.396542 0.850E-03 0.427241 0.504E-02 0.010208 0.150E-03 19414.3029 + 18 -229.396326 0.830E-03 0.425384 0.511E-02 0.010185 0.143E-03 20093.0375 + 19 -229.396892 0.972E-03 0.429086 0.612E-02 0.010274 0.163E-03 21141.2472 + 20 -229.396726 0.936E-03 0.428124 0.589E-02 0.010244 0.157E-03 22183.4876 + 21 -229.396696 0.891E-03 0.428000 0.560E-02 0.010239 0.149E-03 22359.4621 + 22 -229.396919 0.878E-03 0.430130 0.575E-02 0.010260 0.144E-03 22617.1852 + 23 -229.397022 0.842E-03 0.430822 0.552E-02 0.010276 0.138E-03 22925.7284 + 24 -229.397008 0.806E-03 0.430238 0.532E-02 0.010287 0.132E-03 23411.9925 + 25 -229.397136 0.781E-03 0.431207 0.516E-02 0.010304 0.128E-03 23693.1479 + 26 -229.397161 0.751E-03 0.431017 0.496E-02 0.010315 0.123E-03 23900.6824 + 27 -229.397128 0.723E-03 0.430858 0.477E-02 0.010310 0.119E-03 24816.0079 + 28 -229.397567 0.828E-03 0.433682 0.543E-02 0.010381 0.135E-03 25588.3993 + 29 -229.397505 0.801E-03 0.433202 0.526E-02 0.010372 0.130E-03 26332.5441 + 30 -229.397475 0.774E-03 0.433227 0.508E-02 0.010363 0.126E-03 27126.5287 + 31 -229.397291 0.771E-03 0.432068 0.505E-02 0.010334 0.126E-03 27348.1093 + 32 -229.397264 0.744E-03 0.432006 0.486E-02 0.010326 0.122E-03 28097.2889 + 33 -229.397606 0.799E-03 0.434361 0.527E-02 0.010377 0.129E-03 28456.9326 + 34 -229.397938 0.841E-03 0.436708 0.562E-02 0.010426 0.134E-03 29315.8820 + 35 -229.397856 0.821E-03 0.436198 0.548E-02 0.010412 0.130E-03 29595.5653 + 36 -229.398032 0.818E-03 0.437221 0.544E-02 0.010441 0.130E-03 30012.2630 + 37 -229.398134 0.802E-03 0.438134 0.537E-02 0.010451 0.127E-03 30280.9518 + 38 -229.398099 0.781E-03 0.438185 0.522E-02 0.010440 0.124E-03 30478.0558 + 39 -229.398067 0.761E-03 0.438034 0.509E-02 0.010433 0.121E-03 30767.3664 + 40 -229.398251 0.765E-03 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91177.9673 + 940 -229.398253 0.135E-03 0.439903 0.896E-03 0.010447 0.215E-04 91192.4896 + 941 -229.398260 0.135E-03 0.439943 0.896E-03 0.010449 0.216E-04 91202.7103 + 942 -229.398270 0.135E-03 0.440007 0.897E-03 0.010450 0.216E-04 91223.9488 + 943 -229.398282 0.135E-03 0.440078 0.899E-03 0.010452 0.216E-04 91285.4814 + 945 -229.398280 0.135E-03 0.440065 0.897E-03 0.010452 0.216E-04 91343.4412 + 946 -229.398287 0.135E-03 0.440105 0.897E-03 0.010453 0.216E-04 91408.0976 + 947 -229.398284 0.135E-03 0.440089 0.896E-03 0.010452 0.216E-04 91426.4621 + 948 -229.398285 0.135E-03 0.440096 0.895E-03 0.010452 0.216E-04 91468.8827 + 949 -229.398284 0.135E-03 0.440104 0.895E-03 0.010452 0.215E-04 91499.8049 + 950 -229.398285 0.135E-03 0.440107 0.894E-03 0.010452 0.215E-04 91544.9976 + 951 -229.398284 0.135E-03 0.440091 0.893E-03 0.010452 0.215E-04 91595.6295 + 952 -229.398284 0.134E-03 0.440094 0.892E-03 0.010452 0.215E-04 91633.9165 + 953 -229.398285 0.134E-03 0.440093 0.891E-03 0.010452 0.215E-04 91634.9900 + 954 -229.398284 0.134E-03 0.440083 0.890E-03 0.010452 0.214E-04 91685.0186 + 955 -229.398290 0.134E-03 0.440122 0.890E-03 0.010453 0.214E-04 91698.2320 + 956 -229.398288 0.134E-03 0.440105 0.889E-03 0.010453 0.214E-04 91707.8090 + 957 -229.398290 0.134E-03 0.440118 0.888E-03 0.010454 0.214E-04 91731.0404 + 958 -229.398289 0.134E-03 0.440110 0.888E-03 0.010453 0.214E-04 91773.4220 + 959 -229.398287 0.134E-03 0.440094 0.887E-03 0.010453 0.214E-04 91822.6492 + 960 -229.398283 0.134E-03 0.440069 0.886E-03 0.010452 0.213E-04 91828.6701 + 961 -229.398282 0.133E-03 0.440065 0.885E-03 0.010452 0.213E-04 91844.1960 + 962 -229.398283 0.133E-03 0.440078 0.884E-03 0.010452 0.213E-04 91910.1639 + 963 -229.398282 0.133E-03 0.440077 0.884E-03 0.010452 0.213E-04 91911.3563 + 964 -229.398282 0.133E-03 0.440082 0.883E-03 0.010452 0.213E-04 91918.9225 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.045184879826053E-002 + ------- + +.. >>>>> [ RES MEM : 11.405811 GB ] [ VIRT MEM : 24.035793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156007.714236 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.405811 GB ] [ VIRT MEM : 24.035793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156007.954733 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9127078673032765 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.33175117 +# PT2 -0.06653101 0.00013303 +# rPT2 -0.06584283 0.00013166 +# +# E+PT2 -229.39828218 0.00013303 +# E+rPT2 -229.39759400 0.00013166 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.276583060420655E-003 + E = -229.331751169632 + Variance = 0.440082422932018 +/- 8.826294443994756E-004 + PT norm = 0.102234283869260 +/- 1.039923944276494E-004 + PT2 = -6.653101397722408E-002 +/- 1.330325652657153E-004 + rPT2 = -6.584283462527186E-002 +/- 1.316565113161326E-004 + E+PT2 = -229.398282183609 +/- 1.330325652657153E-004 + E+rPT2 = -229.397594004257 +/- 1.316565113161326E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.118581703376 + Vee = 238.514324980304 + Vecp = 0.000000000000000E+000 + T = 229.164275790232 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0743 -229.41009336 + -0.0830 -229.40800757 + -0.0907 -229.40970993 + -0.0997 -229.40870919 + -0.1091 -229.40830353 + -0.1206 -229.40918855 + -0.1410 -229.40900651 + =========== =================== + +* Number of unique alpha determinants 701854 +* Number of unique beta determinants 701754 +* Saved determinants 20971520 + +.. >>>>> [ RES MEM : 12.125191 GB ] [ VIRT MEM : 26.183731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157255.649197 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.05912890657783 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3317511696 0.005277 0.181E-02 + 1 -229.3416911153 0.004974 0.178E-03 + 2 -229.3418800979 0.004979 0.121E-04 + 3 -229.3419079852 0.005008 0.161E-05 + 4 -229.3419126687 0.005021 0.318E-06 + 5 -229.3419136576 0.005022 0.568E-07 + 6 -229.3419138338 0.005020 0.105E-07 + 7 -229.3419138681 0.005020 0.193E-08 + 8 -229.3419138746 0.005020 0.363E-09 + 9 -229.3419138758 0.005020 0.720E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.054077 GB ] [ VIRT MEM : 54.359516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168420.776877 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.960270 GB ] [ VIRT MEM : 26.000122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168422.487242 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.3419138758030 +* S^2 of state 1 0.5020285066354753E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 11.952129 GB ] [ VIRT MEM : 26.000122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168546.048522 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971499 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.413185 GB ] [ VIRT MEM : 24.176880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168554.164514 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971499 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3419138758030 + +.. >>>>> [ RES MEM : 14.592232 GB ] [ VIRT MEM : 27.532356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168564.616656 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971499 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.592232 GB ] [ VIRT MEM : 27.532356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168565.065375 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971499 +* pt2_n_tasks_max 638 +* Number of tasks 21680403 +* Number of fragmented tasks 17482 +* Number of threads for PT2 128 +* Memory (Gb) 34.37288924951106 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.400074 0.313E-02 0.396545 0.201E-01 0.008858 0.498E-03 4430.0654 + 4 -229.398116 0.300E-02 0.384092 0.192E-01 0.008545 0.478E-03 4686.9150 + 5 -229.399684 0.282E-02 0.392896 0.173E-01 0.008828 0.471E-03 4944.4480 + 6 -229.399768 0.227E-02 0.393103 0.139E-01 0.008843 0.379E-03 5196.7651 + 7 -229.399554 0.191E-02 0.391012 0.118E-01 0.008823 0.318E-03 5391.1337 + 8 -229.400186 0.177E-02 0.394492 0.108E-01 0.008934 0.298E-03 5620.7655 + 9 -229.400458 0.158E-02 0.396162 0.962E-02 0.008981 0.265E-03 5824.1749 + 10 -229.400150 0.144E-02 0.393616 0.894E-02 0.008942 0.240E-03 5876.5303 + 11 -229.399819 0.134E-02 0.391684 0.829E-02 0.008883 0.224E-03 5933.6773 + 12 -229.399787 0.122E-02 0.391821 0.756E-02 0.008870 0.204E-03 6066.7670 + 13 -229.399566 0.114E-02 0.390064 0.717E-02 0.008843 0.190E-03 6114.6910 + 14 -229.399587 0.106E-02 0.390780 0.666E-02 0.008831 0.176E-03 6270.8054 + 15 -229.399511 0.988E-03 0.390391 0.622E-02 0.008817 0.164E-03 6417.0787 + 16 -229.399448 0.925E-03 0.390010 0.583E-02 0.008808 0.154E-03 6446.3890 + 17 -229.399810 0.940E-03 0.393011 0.625E-02 0.008852 0.150E-03 6466.2827 + 18 -229.399625 0.905E-03 0.391626 0.605E-02 0.008826 0.144E-03 6590.6518 + 19 -229.399524 0.861E-03 0.391336 0.573E-02 0.008802 0.138E-03 6742.1440 + 20 -229.399336 0.839E-03 0.390553 0.549E-02 0.008767 0.136E-03 6921.4318 + 21 -229.399240 0.803E-03 0.389768 0.528E-02 0.008755 0.130E-03 6929.7404 + 22 -229.399278 0.767E-03 0.390210 0.505E-02 0.008757 0.124E-03 6984.3388 + 23 -229.399817 0.913E-03 0.393835 0.606E-02 0.008839 0.144E-03 7030.9264 + 24 -229.399661 0.889E-03 0.392670 0.594E-02 0.008816 0.140E-03 7123.2445 + 25 -229.399629 0.853E-03 0.392323 0.570E-02 0.008814 0.134E-03 7143.7124 + 26 -229.399549 0.824E-03 0.391770 0.550E-02 0.008802 0.130E-03 7187.1704 + 27 -229.399449 0.798E-03 0.391116 0.534E-02 0.008787 0.126E-03 7344.2685 + 28 -229.399241 0.797E-03 0.389515 0.539E-02 0.008759 0.124E-03 7478.5237 + 29 -229.399593 0.847E-03 0.392183 0.585E-02 0.008806 0.129E-03 7614.2468 + 30 -229.399367 0.848E-03 0.390555 0.588E-02 0.008772 0.129E-03 7748.4784 + 31 -229.399214 0.835E-03 0.389687 0.576E-02 0.008745 0.127E-03 7786.8091 + 32 -229.399085 0.818E-03 0.388707 0.566E-02 0.008729 0.124E-03 7894.9699 + 33 -229.398991 0.797E-03 0.387972 0.552E-02 0.008717 0.121E-03 7931.8553 + 34 -229.398884 0.781E-03 0.387400 0.538E-02 0.008697 0.119E-03 8087.2469 + 35 -229.398849 0.759E-03 0.387221 0.524E-02 0.008690 0.116E-03 8107.1211 + 36 -229.398697 0.753E-03 0.386192 0.519E-02 0.008666 0.115E-03 8201.9984 + 37 -229.398640 0.735E-03 0.385838 0.506E-02 0.008657 0.112E-03 8206.0392 + 38 -229.398938 0.777E-03 0.387403 0.518E-02 0.008712 0.123E-03 8252.6004 + 39 -229.399033 0.763E-03 0.387859 0.507E-02 0.008731 0.121E-03 8293.1717 + 40 -229.399049 0.744E-03 0.388011 0.494E-02 0.008732 0.118E-03 8357.9169 + 41 -229.399148 0.732E-03 0.388615 0.486E-02 0.008749 0.116E-03 8467.4920 + 42 -229.399038 0.722E-03 0.388001 0.477E-02 0.008731 0.115E-03 8563.6760 + 43 -229.399210 0.726E-03 0.389146 0.480E-02 0.008757 0.115E-03 8679.8855 + 44 -229.399066 0.724E-03 0.388100 0.480E-02 0.008737 0.114E-03 8706.7827 + 45 -229.398877 0.734E-03 0.386732 0.489E-02 0.008711 0.115E-03 8779.8889 + 46 -229.398853 0.718E-03 0.386651 0.479E-02 0.008705 0.113E-03 8786.4098 + 47 -229.398699 0.719E-03 0.385730 0.477E-02 0.008679 0.113E-03 8889.8956 + 48 -229.398801 0.712E-03 0.386620 0.476E-02 0.008690 0.111E-03 8930.8687 + 49 -229.398707 0.703E-03 0.385977 0.471E-02 0.008676 0.110E-03 8970.8293 + 50 -229.398800 0.695E-03 0.386612 0.466E-02 0.008691 0.109E-03 9039.6680 + 51 -229.398778 0.683E-03 0.386276 0.458E-02 0.008692 0.107E-03 9077.1313 + 52 -229.398682 0.677E-03 0.385601 0.454E-02 0.008678 0.106E-03 9116.1104 + 53 -229.398735 0.666E-03 0.385909 0.447E-02 0.008687 0.104E-03 9149.3421 + 54 -229.398777 0.655E-03 0.386103 0.439E-02 0.008695 0.102E-03 9181.0861 + 55 -229.398925 0.658E-03 0.387147 0.442E-02 0.008717 0.102E-03 9217.9862 + 56 -229.398925 0.646E-03 0.387248 0.434E-02 0.008715 0.101E-03 9243.3309 + 57 -229.398873 0.637E-03 0.386989 0.427E-02 0.008705 0.994E-04 9254.9376 + 58 -229.398831 0.627E-03 0.386836 0.420E-02 0.008696 0.980E-04 9302.7771 + 59 -229.398952 0.628E-03 0.387703 0.422E-02 0.008713 0.979E-04 9346.9583 + 60 -229.398878 0.622E-03 0.387177 0.418E-02 0.008703 0.969E-04 9366.5444 + 61 -229.398900 0.612E-03 0.387492 0.413E-02 0.008702 0.953E-04 9400.8322 + 62 -229.398970 0.607E-03 0.387934 0.409E-02 0.008713 0.944E-04 9432.3734 + 63 -229.398986 0.597E-03 0.388114 0.403E-02 0.008714 0.929E-04 9498.9590 + 64 -229.399196 0.625E-03 0.389453 0.419E-02 0.008747 0.973E-04 9516.3493 + 65 -229.399150 0.617E-03 0.389179 0.413E-02 0.008739 0.962E-04 9536.0117 + 67 -229.399077 0.600E-03 0.388705 0.402E-02 0.008729 0.936E-04 9575.9127 + 68 -229.399083 0.591E-03 0.388777 0.396E-02 0.008729 0.922E-04 9631.9204 + 69 -229.399048 0.584E-03 0.388553 0.391E-02 0.008725 0.909E-04 9662.6863 + 70 -229.399130 0.581E-03 0.389067 0.389E-02 0.008738 0.906E-04 9684.2952 + 71 -229.399178 0.574E-03 0.389392 0.383E-02 0.008746 0.896E-04 9725.7083 + 72 -229.399124 0.568E-03 0.389127 0.379E-02 0.008736 0.889E-04 9730.3300 + 73 -229.399180 0.563E-03 0.389472 0.375E-02 0.008745 0.882E-04 9765.3673 + 74 -229.399250 0.560E-03 0.389945 0.373E-02 0.008756 0.876E-04 9826.3613 + 75 -229.399253 0.552E-03 0.389947 0.368E-02 0.008756 0.864E-04 9836.6032 + 76 -229.399310 0.548E-03 0.390317 0.365E-02 0.008765 0.857E-04 9871.3201 + 77 -229.399274 0.542E-03 0.390049 0.361E-02 0.008760 0.847E-04 9916.8459 + 78 -229.399300 0.537E-03 0.390186 0.357E-02 0.008764 0.839E-04 9964.6194 + 80 -229.399316 0.523E-03 0.390329 0.349E-02 0.008766 0.819E-04 10002.7160 + 81 -229.399275 0.518E-03 0.390115 0.345E-02 0.008758 0.812E-04 10027.9981 + 82 -229.399359 0.519E-03 0.390858 0.349E-02 0.008769 0.809E-04 10072.5579 + 83 -229.399352 0.513E-03 0.390696 0.345E-02 0.008770 0.799E-04 10074.1338 + 84 -229.399441 0.514E-03 0.391287 0.346E-02 0.008784 0.801E-04 10090.4130 + 85 -229.399422 0.508E-03 0.391047 0.343E-02 0.008783 0.792E-04 10139.7180 + 86 -229.399378 0.505E-03 0.390735 0.341E-02 0.008777 0.785E-04 10170.0528 + 87 -229.399346 0.500E-03 0.390518 0.338E-02 0.008772 0.777E-04 10198.4390 + 89 -229.399580 0.516E-03 0.392134 0.349E-02 0.008806 0.798E-04 10225.8686 + 90 -229.399564 0.510E-03 0.392019 0.345E-02 0.008804 0.789E-04 10246.4224 + 91 -229.399627 0.509E-03 0.392505 0.345E-02 0.008813 0.785E-04 10285.5406 + 92 -229.399770 0.523E-03 0.393518 0.356E-02 0.008834 0.805E-04 10313.2917 + 93 -229.399758 0.518E-03 0.393439 0.352E-02 0.008832 0.797E-04 10343.1150 + 94 -229.399891 0.529E-03 0.394426 0.362E-02 0.008851 0.810E-04 10346.6802 + 95 -229.399925 0.525E-03 0.394672 0.359E-02 0.008855 0.802E-04 10372.3834 + 96 -229.399915 0.520E-03 0.394670 0.356E-02 0.008852 0.794E-04 10399.0808 + 97 -229.399922 0.514E-03 0.394807 0.352E-02 0.008852 0.786E-04 10433.0829 + 98 -229.400002 0.515E-03 0.395368 0.353E-02 0.008864 0.788E-04 10455.0178 + 100 -229.400021 0.509E-03 0.395555 0.349E-02 0.008865 0.776E-04 10479.3934 + 101 -229.400105 0.510E-03 0.396112 0.350E-02 0.008878 0.780E-04 10485.0891 + 103 -229.400064 0.503E-03 0.395774 0.346E-02 0.008873 0.768E-04 10519.2500 + 104 -229.400096 0.499E-03 0.396051 0.344E-02 0.008877 0.761E-04 10567.8080 + 105 -229.400134 0.496E-03 0.396284 0.341E-02 0.008883 0.756E-04 10592.2474 + 106 -229.400118 0.492E-03 0.396241 0.338E-02 0.008879 0.750E-04 10601.7848 + 107 -229.400107 0.487E-03 0.396160 0.335E-02 0.008878 0.743E-04 10607.0268 + 109 -229.400120 0.479E-03 0.396218 0.331E-02 0.008880 0.730E-04 10626.2377 + 110 -229.400123 0.475E-03 0.396269 0.328E-02 0.008880 0.723E-04 10664.4980 + 111 -229.400132 0.471E-03 0.396331 0.325E-02 0.008881 0.717E-04 10693.1977 + 113 -229.400095 0.470E-03 0.395993 0.325E-02 0.008877 0.713E-04 10741.7779 + 114 -229.400109 0.465E-03 0.396126 0.321E-02 0.008879 0.705E-04 10776.7737 + 115 -229.400110 0.461E-03 0.396142 0.319E-02 0.008878 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19455.5191 + 1141 -229.399799 0.132E-03 0.394041 0.905E-03 0.008831 0.203E-04 19466.1033 + 1144 -229.399803 0.132E-03 0.394076 0.905E-03 0.008831 0.203E-04 19504.6003 + 1149 -229.399798 0.132E-03 0.394042 0.903E-03 0.008830 0.202E-04 19507.7067 + 1152 -229.399791 0.132E-03 0.393990 0.902E-03 0.008829 0.202E-04 19526.7512 + 1154 -229.399791 0.131E-03 0.393978 0.900E-03 0.008830 0.202E-04 19537.5076 + 1155 -229.399787 0.131E-03 0.393952 0.900E-03 0.008829 0.202E-04 19541.1682 + 1163 -229.399797 0.131E-03 0.394001 0.896E-03 0.008831 0.201E-04 19542.7302 + 1165 -229.399805 0.131E-03 0.394049 0.895E-03 0.008832 0.201E-04 19545.5144 + 1166 -229.399809 0.131E-03 0.394073 0.895E-03 0.008833 0.201E-04 19577.1502 + 1167 -229.399811 0.131E-03 0.394089 0.894E-03 0.008833 0.201E-04 19584.3650 + 1168 -229.399811 0.131E-03 0.394079 0.893E-03 0.008833 0.201E-04 19594.4563 + 1175 -229.399812 0.130E-03 0.394100 0.892E-03 0.008833 0.200E-04 19615.9469 + 1176 -229.399814 0.130E-03 0.394113 0.891E-03 0.008833 0.200E-04 19618.1789 + 1178 -229.399815 0.130E-03 0.394127 0.890E-03 0.008834 0.200E-04 19622.3589 + 1179 -229.399810 0.130E-03 0.394090 0.890E-03 0.008833 0.200E-04 19625.0801 + 1188 -229.399811 0.129E-03 0.394087 0.885E-03 0.008833 0.199E-04 19627.2204 + 1190 -229.399807 0.129E-03 0.394062 0.885E-03 0.008833 0.199E-04 19661.0231 + 1192 -229.399809 0.129E-03 0.394078 0.885E-03 0.008833 0.199E-04 19675.9318 + 1193 -229.399809 0.129E-03 0.394074 0.885E-03 0.008833 0.198E-04 19681.4269 + 1197 -229.399803 0.129E-03 0.394029 0.883E-03 0.008832 0.198E-04 19697.0737 + 1199 -229.399793 0.129E-03 0.393963 0.883E-03 0.008831 0.198E-04 19711.7900 + 1207 -229.399800 0.128E-03 0.394003 0.879E-03 0.008832 0.197E-04 19715.4682 + 1209 -229.399801 0.128E-03 0.394011 0.878E-03 0.008832 0.197E-04 19751.9725 + 1215 -229.399793 0.128E-03 0.393951 0.875E-03 0.008831 0.196E-04 19753.2354 + 1216 -229.399791 0.128E-03 0.393939 0.874E-03 0.008830 0.196E-04 19761.6347 + 1218 -229.399793 0.128E-03 0.393954 0.873E-03 0.008831 0.196E-04 19765.7617 + 1225 -229.399800 0.127E-03 0.393995 0.872E-03 0.008832 0.195E-04 19781.0906 + 1226 -229.399798 0.127E-03 0.393983 0.871E-03 0.008832 0.195E-04 19784.1305 + 1228 -229.399802 0.127E-03 0.394013 0.870E-03 0.008832 0.195E-04 19793.4199 + 1229 -229.399805 0.127E-03 0.394035 0.870E-03 0.008833 0.195E-04 19796.1617 + 1238 -229.399810 0.127E-03 0.394062 0.867E-03 0.008834 0.195E-04 19810.2909 + 1239 -229.399815 0.127E-03 0.394098 0.867E-03 0.008835 0.195E-04 19836.1772 + 1242 -229.399819 0.126E-03 0.394125 0.866E-03 0.008835 0.194E-04 19847.1068 + 1243 -229.399816 0.126E-03 0.394110 0.865E-03 0.008835 0.194E-04 19848.2915 + 1246 -229.399821 0.126E-03 0.394134 0.862E-03 0.008836 0.193E-04 19866.4725 + 1247 -229.399815 0.126E-03 0.394098 0.862E-03 0.008835 0.193E-04 19868.0481 + 1248 -229.399812 0.126E-03 0.394077 0.861E-03 0.008834 0.193E-04 19871.2312 + 1252 -229.399813 0.126E-03 0.394082 0.860E-03 0.008834 0.193E-04 19880.4351 + 1261 -229.399803 0.125E-03 0.394011 0.857E-03 0.008833 0.192E-04 19887.8316 + 1262 -229.399799 0.125E-03 0.393985 0.857E-03 0.008832 0.192E-04 19920.1332 + 1267 -229.399794 0.125E-03 0.393939 0.856E-03 0.008832 0.192E-04 19933.8650 + 1272 -229.399791 0.125E-03 0.393925 0.853E-03 0.008831 0.192E-04 19952.2953 + 1273 -229.399794 0.125E-03 0.393952 0.853E-03 0.008832 0.192E-04 19960.1762 + 1274 -229.399790 0.125E-03 0.393923 0.853E-03 0.008831 0.191E-04 19967.0540 + 1281 -229.399790 0.124E-03 0.393924 0.850E-03 0.008831 0.191E-04 19968.6278 + 1283 -229.399791 0.124E-03 0.393929 0.850E-03 0.008831 0.191E-04 20004.1266 + 1286 -229.399788 0.124E-03 0.393912 0.848E-03 0.008830 0.190E-04 20017.7522 + 1287 -229.399788 0.124E-03 0.393910 0.847E-03 0.008831 0.190E-04 20018.7824 + 1293 -229.399785 0.123E-03 0.393882 0.844E-03 0.008830 0.190E-04 20033.6541 + 1295 -229.399786 0.123E-03 0.393888 0.844E-03 0.008830 0.189E-04 20039.6583 + 1296 -229.399796 0.124E-03 0.393954 0.846E-03 0.008832 0.190E-04 20044.4132 + 1297 -229.399797 0.123E-03 0.393960 0.845E-03 0.008832 0.190E-04 20051.9486 + 1304 -229.399798 0.123E-03 0.393963 0.843E-03 0.008832 0.189E-04 20088.3128 + 1311 -229.399791 0.123E-03 0.393913 0.839E-03 0.008831 0.189E-04 20109.4468 + 1318 -229.399786 0.122E-03 0.393892 0.836E-03 0.008830 0.188E-04 20129.3321 + 1323 -229.399787 0.122E-03 0.393880 0.835E-03 0.008831 0.188E-04 20134.8156 + 1324 -229.399788 0.122E-03 0.393898 0.834E-03 0.008831 0.188E-04 20136.8282 + 1334 -229.399792 0.121E-03 0.393941 0.829E-03 0.008831 0.187E-04 20142.4180 + 1337 -229.399786 0.121E-03 0.393924 0.825E-03 0.008830 0.186E-04 20171.1174 + 1340 -229.399784 0.120E-03 0.393908 0.824E-03 0.008830 0.185E-04 20192.7771 + 1343 -229.399775 0.120E-03 0.393847 0.823E-03 0.008828 0.185E-04 20194.1682 + 1346 -229.399769 0.120E-03 0.393805 0.822E-03 0.008827 0.185E-04 20202.2074 + 1347 -229.399770 0.120E-03 0.393814 0.821E-03 0.008827 0.185E-04 20206.9636 + 1349 -229.399765 0.120E-03 0.393773 0.821E-03 0.008827 0.184E-04 20218.5703 + 1350 -229.399766 0.120E-03 0.393776 0.820E-03 0.008827 0.184E-04 20221.6330 + 1362 -229.399752 0.119E-03 0.393678 0.816E-03 0.008825 0.183E-04 20224.8426 + 1365 -229.399751 0.119E-03 0.393684 0.815E-03 0.008824 0.183E-04 20260.1994 + 1369 -229.399739 0.119E-03 0.393604 0.814E-03 0.008823 0.183E-04 20274.4419 + 1370 -229.399748 0.119E-03 0.393665 0.815E-03 0.008824 0.183E-04 20278.5497 + 1372 -229.399744 0.119E-03 0.393633 0.815E-03 0.008824 0.183E-04 20294.7106 + 1375 -229.399743 0.119E-03 0.393631 0.814E-03 0.008823 0.183E-04 20306.1254 + 1386 -229.399735 0.118E-03 0.393584 0.809E-03 0.008822 0.182E-04 20342.5565 + 1387 -229.399734 0.118E-03 0.393577 0.808E-03 0.008822 0.182E-04 20344.6638 + 1393 -229.399736 0.118E-03 0.393596 0.807E-03 0.008822 0.182E-04 20361.2747 + 1394 -229.399737 0.118E-03 0.393603 0.806E-03 0.008822 0.182E-04 20362.9736 + 1399 -229.399726 0.118E-03 0.393530 0.805E-03 0.008820 0.181E-04 20378.1330 + 1400 -229.399727 0.118E-03 0.393543 0.804E-03 0.008820 0.181E-04 20385.6025 + 1402 -229.399734 0.118E-03 0.393595 0.804E-03 0.008822 0.181E-04 20391.0056 + 1413 -229.399732 0.117E-03 0.393581 0.801E-03 0.008821 0.180E-04 20393.1143 + 1414 -229.399741 0.117E-03 0.393639 0.802E-03 0.008823 0.181E-04 20399.1494 + 1416 -229.399743 0.117E-03 0.393643 0.801E-03 0.008823 0.181E-04 20430.2517 + 1421 -229.399741 0.117E-03 0.393634 0.800E-03 0.008823 0.180E-04 20447.1143 + 1429 -229.399747 0.117E-03 0.393672 0.798E-03 0.008824 0.180E-04 20463.3396 + 1430 -229.399753 0.117E-03 0.393706 0.798E-03 0.008825 0.180E-04 20475.3131 + 1442 -229.399761 0.116E-03 0.393749 0.789E-03 0.008826 0.178E-04 20480.5645 + 1443 -229.399762 0.116E-03 0.393751 0.788E-03 0.008827 0.178E-04 20521.3201 + 1460 -229.399768 0.115E-03 0.393788 0.784E-03 0.008828 0.177E-04 20525.0288 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.827215900209604E-003 + ------- + +.. >>>>> [ RES MEM : 17.873199 GB ] [ VIRT MEM : 31.683228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189168.403173 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971499 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.873199 GB ] [ VIRT MEM : 31.683228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189168.875258 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971499 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9241400933774729 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.34191388 +# PT2 -0.05785231 0.00011460 +# rPT2 -0.05734610 0.00011360 +# +# E+PT2 -229.39976618 0.00011460 +# E+rPT2 -229.39925997 0.00011360 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 5.020285066354753E-003 + E = -229.341913875803 + Variance = 0.393777903062353 +/- 7.819116052544204E-004 + PT norm = 9.395326444679612E-002 +/- 9.396020047149252E-005 + PT2 = -5.785230558348604E-002 +/- 1.145977769607219E-004 + rPT2 = -5.734609918494569E-002 +/- 1.135950489385465E-004 + E+PT2 = -229.399766181386 +/- 1.145977769607219E-004 + E+rPT2 = -229.399259974988 +/- 1.135950489385465E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.127055063574 + Vee = 238.490816061877 + Vecp = 0.000000000000000E+000 + T = 229.186095362687 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0658 -229.41050393 + -0.0743 -229.41031703 + -0.0830 -229.40908286 + -0.0907 -229.40983447 + -0.0997 -229.40914710 + -0.1091 -229.40876954 + -0.1206 -229.40931933 + =========== =================== + +* Number of unique alpha determinants 1190615 +* Number of unique beta determinants 1191151 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 23.123280 GB ] [ VIRT MEM : 39.317867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190083.717160 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.00241658091545 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3419138758 0.005020 0.171E-02 + 1 -229.3517287670 0.004702 0.138E-03 + 2 -229.3519043201 0.004605 0.101E-04 + 3 -229.3519311357 0.004607 0.120E-05 + 4 -229.3519354365 0.004600 0.263E-06 + 5 -229.3519363170 0.004591 0.503E-07 + 6 -229.3519364814 0.004586 0.109E-07 + 7 -229.3519365162 0.004585 0.240E-08 + 8 -229.3519365238 0.004585 0.478E-09 + 9 -229.3519365254 0.004585 0.965E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.107952 GB ] [ VIRT MEM : 95.690262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195127.727166 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.920395 GB ] [ VIRT MEM : 38.971493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195131.077916 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.3519365253989 +* S^2 of state 1 0.4584823917695383E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.912312 GB ] [ VIRT MEM : 38.971493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195387.071783 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942995 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.592007 GB ] [ VIRT MEM : 35.308357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195400.685187 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942995 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3519365253989 + +.. >>>>> [ RES MEM : 27.933826 GB ] [ VIRT MEM : 42.003677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195419.603153 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942995 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 27.933826 GB ] [ VIRT MEM : 42.003677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195420.479593 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942995 +* pt2_n_tasks_max 638 +* Number of tasks 42666497 +* Number of fragmented tasks 17937 +* Number of threads for PT2 128 +* Memory (Gb) 36.65960717070848 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.403890 0.515E-02 0.359360 0.329E-01 0.007802 0.834E-03 2231.0311 + 4 -229.403574 0.348E-02 0.359320 0.221E-01 0.007706 0.569E-03 2770.8613 + 5 -229.403767 0.264E-02 0.360093 0.167E-01 0.007746 0.432E-03 3283.8353 + 6 -229.401967 0.285E-02 0.348287 0.183E-01 0.007466 0.457E-03 3774.2462 + 7 -229.401305 0.248E-02 0.343638 0.161E-01 0.007372 0.395E-03 4163.4093 + 8 -229.401850 0.221E-02 0.348410 0.147E-01 0.007428 0.345E-03 4652.5619 + 9 -229.402773 0.216E-02 0.354564 0.144E-01 0.007573 0.338E-03 5081.5327 + 10 -229.402729 0.193E-02 0.355258 0.128E-01 0.007546 0.303E-03 5219.1603 + 11 -229.402352 0.178E-02 0.352453 0.119E-01 0.007492 0.279E-03 5335.5212 + 12 -229.402808 0.169E-02 0.355451 0.113E-01 0.007561 0.264E-03 5673.0834 + 13 -229.402554 0.157E-02 0.353733 0.105E-01 0.007522 0.246E-03 5768.1737 + 14 -229.401961 0.157E-02 0.349714 0.105E-01 0.007431 0.245E-03 6077.5067 + 15 -229.401795 0.147E-02 0.348402 0.988E-02 0.007409 0.229E-03 6269.1310 + 16 -229.401789 0.138E-02 0.348169 0.923E-02 0.007413 0.214E-03 6295.1501 + 17 -229.402092 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-229.401379 0.110E-03 0.347072 0.773E-03 0.007317 0.164E-04 36371.8211 + 1847 -229.401376 0.109E-03 0.347047 0.768E-03 0.007317 0.163E-04 36423.0770 + 1849 -229.401373 0.109E-03 0.347023 0.768E-03 0.007317 0.163E-04 36434.9673 + 1853 -229.401374 0.109E-03 0.347036 0.767E-03 0.007317 0.163E-04 36458.0465 + 1855 -229.401382 0.109E-03 0.347087 0.767E-03 0.007318 0.163E-04 36466.2232 + 1860 -229.401381 0.109E-03 0.347095 0.765E-03 0.007318 0.163E-04 36481.1664 + 1864 -229.401381 0.109E-03 0.347087 0.764E-03 0.007318 0.163E-04 36505.6836 + 1867 -229.401379 0.108E-03 0.347072 0.760E-03 0.007317 0.161E-04 36510.4185 + 1871 -229.401374 0.108E-03 0.347045 0.759E-03 0.007317 0.161E-04 36531.0281 + 1874 -229.401369 0.108E-03 0.347007 0.758E-03 0.007316 0.161E-04 36536.8753 + 1886 -229.401369 0.107E-03 0.346996 0.756E-03 0.007316 0.161E-04 36588.9727 + 1888 -229.401375 0.107E-03 0.347035 0.757E-03 0.007317 0.161E-04 36597.8267 + 1894 -229.401374 0.107E-03 0.347045 0.755E-03 0.007317 0.160E-04 36623.7916 + 1896 -229.401372 0.107E-03 0.347035 0.754E-03 0.007317 0.160E-04 36633.5538 + 1899 -229.401370 0.107E-03 0.347021 0.753E-03 0.007316 0.160E-04 36656.6478 + 1906 -229.401377 0.107E-03 0.347072 0.752E-03 0.007317 0.160E-04 36674.7928 + 1912 -229.401378 0.106E-03 0.347085 0.751E-03 0.007317 0.159E-04 36696.5620 + 1913 -229.401376 0.106E-03 0.347077 0.750E-03 0.007317 0.159E-04 36700.0327 + 1925 -229.401388 0.106E-03 0.347150 0.748E-03 0.007319 0.159E-04 36765.8854 + 1928 -229.401387 0.106E-03 0.347150 0.747E-03 0.007319 0.159E-04 36767.9041 + 1935 -229.401399 0.106E-03 0.347226 0.748E-03 0.007320 0.159E-04 36795.1158 + 1946 -229.401395 0.106E-03 0.347185 0.748E-03 0.007320 0.158E-04 36819.7295 + 1949 -229.401397 0.106E-03 0.347202 0.747E-03 0.007320 0.158E-04 36838.9722 + 1950 -229.401392 0.106E-03 0.347167 0.747E-03 0.007320 0.158E-04 36840.7636 + 1957 -229.401391 0.106E-03 0.347175 0.745E-03 0.007319 0.158E-04 36860.1290 + 1958 -229.401395 0.106E-03 0.347204 0.745E-03 0.007320 0.158E-04 36871.4487 + 1975 -229.401394 0.105E-03 0.347206 0.744E-03 0.007319 0.157E-04 36939.7137 + 1986 -229.401387 0.105E-03 0.347156 0.741E-03 0.007318 0.157E-04 36960.5703 + 1987 -229.401383 0.105E-03 0.347131 0.741E-03 0.007318 0.157E-04 36962.7310 + 1994 -229.401370 0.105E-03 0.347037 0.740E-03 0.007316 0.157E-04 36987.4142 + 2000 -229.401367 0.105E-03 0.347014 0.740E-03 0.007316 0.156E-04 37013.1002 + 2009 -229.401369 0.104E-03 0.347023 0.737E-03 0.007316 0.156E-04 37024.8517 + 2013 -229.401373 0.104E-03 0.347060 0.736E-03 0.007317 0.156E-04 37036.3287 + 2027 -229.401373 0.104E-03 0.347055 0.734E-03 0.007317 0.155E-04 37096.7161 + 2028 -229.401371 0.104E-03 0.347040 0.733E-03 0.007316 0.155E-04 37099.6145 + 2029 -229.401372 0.104E-03 0.347051 0.733E-03 0.007316 0.155E-04 37102.6930 + 2034 -229.401369 0.104E-03 0.347030 0.732E-03 0.007316 0.155E-04 37124.2043 + 2035 -229.401370 0.104E-03 0.347035 0.731E-03 0.007316 0.155E-04 37126.4508 + 2045 -229.401372 0.103E-03 0.347040 0.729E-03 0.007316 0.154E-04 37151.1837 + 2047 -229.401368 0.103E-03 0.347020 0.728E-03 0.007316 0.154E-04 37169.2734 + 2050 -229.401368 0.103E-03 0.347017 0.727E-03 0.007316 0.154E-04 37177.4211 + 2052 -229.401368 0.103E-03 0.347022 0.726E-03 0.007316 0.154E-04 37188.1491 + 2054 -229.401370 0.103E-03 0.347034 0.726E-03 0.007316 0.154E-04 37198.4202 + 2068 -229.401374 0.103E-03 0.347040 0.725E-03 0.007317 0.154E-04 37200.3761 + 2069 -229.401376 0.103E-03 0.347053 0.725E-03 0.007318 0.154E-04 37268.0570 + 2070 -229.401374 0.103E-03 0.347034 0.725E-03 0.007317 0.154E-04 37277.3204 + 2078 -229.401389 0.103E-03 0.347139 0.726E-03 0.007320 0.154E-04 37294.9055 + 2087 -229.401382 0.103E-03 0.347090 0.724E-03 0.007319 0.153E-04 37317.1882 + 2090 -229.401378 0.102E-03 0.347067 0.723E-03 0.007318 0.153E-04 37335.4364 + 2093 -229.401376 0.102E-03 0.347051 0.722E-03 0.007317 0.153E-04 37344.3181 + 2095 -229.401377 0.102E-03 0.347057 0.721E-03 0.007318 0.153E-04 37352.6861 + 2097 -229.401373 0.102E-03 0.347035 0.721E-03 0.007317 0.153E-04 37362.3310 + 2118 -229.401368 0.102E-03 0.347011 0.717E-03 0.007316 0.152E-04 37429.3804 + 2119 -229.401368 0.102E-03 0.347010 0.716E-03 0.007316 0.152E-04 37432.2616 + 2121 -229.401366 0.101E-03 0.347002 0.716E-03 0.007316 0.152E-04 37439.1936 + 2124 -229.401365 0.101E-03 0.346995 0.715E-03 0.007316 0.152E-04 37456.4306 + 2125 -229.401365 0.101E-03 0.346990 0.715E-03 0.007316 0.151E-04 37464.3010 + 2132 -229.401358 0.101E-03 0.346943 0.714E-03 0.007315 0.151E-04 37484.4618 + 2136 -229.401360 0.101E-03 0.346961 0.713E-03 0.007315 0.151E-04 37495.1288 + 2137 -229.401363 0.101E-03 0.346984 0.713E-03 0.007315 0.151E-04 37497.7676 + 2139 -229.401357 0.101E-03 0.346949 0.713E-03 0.007314 0.151E-04 37511.7856 + 2143 -229.401355 0.101E-03 0.346934 0.712E-03 0.007314 0.151E-04 37513.2732 + 2146 -229.401354 0.101E-03 0.346929 0.711E-03 0.007314 0.151E-04 37523.4729 + 2164 -229.401346 0.100E-03 0.346870 0.707E-03 0.007313 0.150E-04 37532.2367 + 2165 -229.401345 0.100E-03 0.346862 0.707E-03 0.007312 0.150E-04 37596.9279 + 2166 -229.401349 0.100E-03 0.346888 0.707E-03 0.007313 0.150E-04 37598.2936 + 2169 -229.401348 0.100E-03 0.346889 0.706E-03 0.007313 0.150E-04 37603.6938 + 2175 -229.401348 0.999E-04 0.346890 0.704E-03 0.007313 0.149E-04 37623.5306 + 2177 -229.401342 0.999E-04 0.346845 0.705E-03 0.007312 0.149E-04 37640.8526 + 2184 -229.401345 0.997E-04 0.346852 0.703E-03 0.007313 0.149E-04 37648.1741 + 2187 -229.401350 0.996E-04 0.346884 0.702E-03 0.007313 0.149E-04 37678.9660 + 2196 -229.401350 0.994E-04 0.346879 0.700E-03 0.007314 0.149E-04 37688.7265 + 2220 -229.401344 0.985E-04 0.346835 0.694E-03 0.007313 0.147E-04 37693.8070 + 2221 -229.401342 0.985E-04 0.346823 0.694E-03 0.007312 0.147E-04 37779.5746 + 2247 -229.401341 0.976E-04 0.346827 0.688E-03 0.007312 0.146E-04 37786.1973 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.310697851504682E-003 + ------- + +.. >>>>> [ RES MEM : 29.651493 GB ] [ VIRT MEM : 45.740704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233494.634521 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942995 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 29.651493 GB ] [ VIRT MEM : 45.740704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 233495.597066 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942995 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9352784597008040 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.35193653 +# PT2 -0.04939548 0.00009747 +# rPT2 -0.04903698 0.00009676 +# +# E+PT2 -229.40133200 0.00009747 +# E+rPT2 -229.40097351 0.00009676 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 4.584823917695383E-003 + E = -229.351936525399 + Variance = 0.346760994749850 +/- 6.868754705575541E-004 + PT norm = 8.550261897453600E-002 +/- 8.523175239126253E-005 + PT2 = -4.939547718166457E-002 +/- 9.747088117120019E-005 + rPT2 = -4.903698261819346E-002 +/- 9.676347265952406E-005 + E+PT2 = -229.401332002581 +/- 9.747088117120019E-005 + E+rPT2 = -229.400973508017 +/- 9.676347265952406E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.133209737990 + Vee = 238.466191199443 + Vecp = 0.000000000000000E+000 + T = 229.206852249941 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0573 -229.41108607 + -0.0658 -229.41081910 + -0.0743 -229.41060677 + -0.0830 -229.40976808 + -0.0907 -229.41010990 + -0.0997 -229.40958087 + -0.1091 -229.40923009 + =========== =================== + +* Number of unique alpha determinants 2040436 +* Number of unique beta determinants 2041267 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 44.112999 GB ] [ VIRT MEM : 63.806740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236282.125231 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 128.2146193832159 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3519365254 0.004585 0.156E-02 + 1 -229.3612505234 0.003964 0.190E-03 + 2 -229.3614474405 0.003984 0.142E-04 + 3 -229.3614808491 0.003991 0.137E-05 + 4 -229.3614853125 0.003993 0.299E-06 + 5 -229.3614863467 0.003989 0.584E-07 + 6 -229.3614865493 0.003985 0.134E-07 + 7 -229.3614865956 0.003984 0.307E-08 + 8 -229.3614866065 0.003984 0.670E-09 + 9 -229.3614866089 0.003984 0.145E-09 diff --git a/output/furan.nofci2.out b/output/furan.nofci2.out new file mode 100644 index 0000000..05520c4 --- /dev/null +++ b/output/furan.nofci2.out @@ -0,0 +1,2520 @@ +Master : irene4498 +Slaves : irene4503,irene4517,irene4518,irene4505,irene4509,irene4514,irene4504,irene4499,irene4502,irene4515,irene4512,irene4501,irene4507,irene4506,irene4500,irene4508,irene4513,irene4510,irene4516 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform furan + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:49:49 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : furan + + +Task server running : tcp://10.131.2.177:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000235 s ] [ CPU TIME: 0.029817 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083830 s ] [ CPU TIME: 0.288943 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.292182 s ] [ CPU TIME: 26.749147 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.294397 s ] [ CPU TIME: 27.031426 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.296798 s ] [ CPU TIME: 27.337194 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.301873 s ] [ CPU TIME: 27.978946 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.302665 s ] [ CPU TIME: 28.080011 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.303410 s ] [ CPU TIME: 28.174709 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.307876 s ] [ CPU TIME: 28.706477 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.311687 s ] [ CPU TIME: 29.172375 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.321437 s ] [ CPU TIME: 30.354545 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.322708 s ] [ CPU TIME: 30.516879 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.336736 s ] [ CPU TIME: 32.292470 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.561442 s ] [ CPU TIME: 56.270316 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.564139 s ] [ CPU TIME: 56.616840 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.637624 s ] [ CPU TIME: 65.951442 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.797327 s ] [ CPU TIME: 86.233043 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.994265 s ] [ CPU TIME: 111.245207 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0737 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 64.6799888610840 MB + Number of AO integrals : 5467665 + cpu time : 285.475179000000 s + wall time : 2.56130003929138 s ( x 111.457140756918 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.106434 GB ] [ VIRT MEM : 8.886433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.860417 s ] [ CPU TIME: 313.133704 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.622562 GB ] [ VIRT MEM : 10.674217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.280516 s ] [ CPU TIME: 346.247899 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.622562 GB ] [ VIRT MEM : 10.674217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.281340 s ] [ CPU TIME: 346.356357 s ] <<<<< .. + + 23.15789 % in 2.16581892967224 s 47.4694747924805 MB + Molecular integrals provided: + Size of MO map 82.9922218322754 MB + Number of MO integrals: 4406670 + cpu time : 287.203659000000 s + wall time : 3.08889079093933 s ( x 92.9795445803577 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.950009 s ] [ CPU TIME: 600.427356 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.980588 s ] [ CPU TIME: 604.311326 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.986826 s ] [ CPU TIME: 605.104995 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.465500 GB ] [ VIRT MEM : 9.343163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.987661 s ] [ CPU TIME: 605.209981 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 2.970993 GB ] [ VIRT MEM : 12.093170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.998416 s ] [ CPU TIME: 2223.829111 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.948726 s ] [ CPU TIME: 2662.041156 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.983295 s ] [ CPU TIME: 2662.041587 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.596195 GB ] [ VIRT MEM : 12.780678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.984141 s ] [ CPU TIME: 2662.041948 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1190726 +* Number of unique beta determinants 1191971 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.469655 s ] [ CPU TIME: 4026.132351 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.470412 s ] [ CPU TIME: 4026.233853 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.419296 GB ] [ VIRT MEM : 24.583740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.623009 s ] [ CPU TIME: 4042.853502 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.429451 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.711456 s ] [ CPU TIME: 4053.913980 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.429596 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.742245 s ] [ CPU TIME: 4057.849246 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.429596 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.743133 s ] [ CPU TIME: 4057.959180 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 10.432529 GB ] [ VIRT MEM : 24.643867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.779646 s ] [ CPU TIME: 4062.621962 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.760320 s ] [ CPU TIME: 38749.977590 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.760667 s ] [ CPU TIME: 38750.027306 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297632074 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 12.334015 GB ] [ VIRT MEM : 26.358311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.761659 s ] [ CPU TIME: 38750.151574 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 14.677860 GB ] [ VIRT MEM : 28.940376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 569.313834 s ] [ CPU TIME: 38822.565820 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.677986 GB ] [ VIRT MEM : 28.940376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 569.621455 s ] [ CPU TIME: 38856.844435 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.190180 s ] [ CPU TIME: 39056.198203 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.192230 s ] [ CPU TIME: 39056.198551 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.193401 s ] [ CPU TIME: 39056.198802 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.194139 s ] [ CPU TIME: 39056.199067 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.194838 s ] [ CPU TIME: 39056.199318 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.196428 s ] [ CPU TIME: 39056.199600 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.197831 s ] [ CPU TIME: 39056.199883 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 15.910686 GB ] [ VIRT MEM : 30.315380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.198558 s ] [ CPU TIME: 39056.200120 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.982430 GB ] [ VIRT MEM : 28.189983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.329223 s ] [ CPU TIME: 39066.256115 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.076084 GB ] [ VIRT MEM : 29.213356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 572.686066 s ] [ CPU TIME: 39085.753222 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.006707 s ] [ CPU TIME: 39126.769480 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.007419 s ] [ CPU TIME: 39126.864448 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.008123 s ] [ CPU TIME: 39126.952991 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.009249 s ] [ CPU TIME: 39127.097357 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.375431 GB ] [ VIRT MEM : 29.557110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.009501 s ] [ CPU TIME: 39127.130446 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.00672070682049 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3521710025 0.004537 0.930E-10 + 1 -229.3521710028 0.004537 0.291E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.398884 GB ] [ VIRT MEM : 88.468651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1213.615726 s ] [ CPU TIME: 101274.980132 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.211327 GB ] [ VIRT MEM : 31.749882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.873657 s ] [ CPU TIME: 101276.233933 s ] <<<<< .. + +* Energy of state 1 -229.3521710027598 +* S^2 of state 1 0.4536642857261593E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 15.642239 GB ] [ VIRT MEM : 30.031124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1462.857223 s ] [ CPU TIME: 103075.132643 s ] <<<<< .. + +* Number of generators 41942995 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.361057 GB ] [ VIRT MEM : 31.921761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1464.316022 s ] [ CPU TIME: 103084.001223 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.678196 GB ] [ VIRT MEM : 32.265514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1464.788067 s ] [ CPU TIME: 103144.238310 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.678196 GB ] [ VIRT MEM : 32.265514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1464.789351 s ] [ CPU TIME: 103144.407686 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.518700 GB ] [ VIRT MEM : 27.534168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1476.729316 s ] [ CPU TIME: 103611.758679 s ] <<<<< .. + +* Number of selectors 41942995 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.150406 GB ] [ VIRT MEM : 33.346695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1479.255484 s ] [ CPU TIME: 103638.369697 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3521710027598 + +.. >>>>> [ RES MEM : 25.069916 GB ] [ VIRT MEM : 37.569202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1495.962292 s ] [ CPU TIME: 105467.861737 s ] <<<<< .. + +* Number of generators 41942995 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.069916 GB ] [ VIRT MEM : 37.569202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1496.819943 s ] [ CPU TIME: 105468.719119 s ] <<<<< .. + +* Number of selectors 41942995 +* pt2_n_tasks_max 638 +* Number of tasks 42655687 +* Number of fragmented tasks 17742 +* Number of threads for PT2 128 +* Memory (Gb) 36.65960717070848 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 44.615288 GB ] [ VIRT MEM : 68.973171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1605.602324 s ] [ CPU TIME: 106961.854545 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 64.303913 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.384752 s ] [ CPU TIME: 108137.703971 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 64.304668 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.385798 s ] [ CPU TIME: 108137.737290 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 64.305424 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.386864 s ] [ CPU TIME: 108137.770722 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 64.305927 GB ] [ VIRT MEM : 79.240356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1618.387584 s ] [ CPU TIME: 108137.793333 s ] <<<<< .. + + 3 -229.399760 0.354E-02 0.336280 0.238E-01 0.006988 0.560E-03 1202.3395 + 4 -229.400170 0.241E-02 0.341533 0.170E-01 0.007013 0.376E-03 1493.9571 + 5 -229.399847 0.186E-02 0.338746 0.132E-01 0.006978 0.287E-03 1721.5431 + 6 -229.399925 0.150E-02 0.338642 0.106E-01 0.007003 0.232E-03 1973.2368 + 7 -229.400014 0.126E-02 0.338344 0.890E-02 0.007027 0.196E-03 2164.9213 + 8 -229.400251 0.111E-02 0.339343 0.773E-02 0.007078 0.177E-03 2414.1216 + 9 -229.400349 0.978E-03 0.338911 0.679E-02 0.007112 0.159E-03 2652.5945 + 10 -229.401606 0.156E-02 0.348091 0.112E-01 0.007294 0.235E-03 2691.4731 + 11 -229.401631 0.141E-02 0.348193 0.101E-01 0.007297 0.212E-03 2722.5820 + 12 -229.401394 0.130E-02 0.346673 0.934E-02 0.007258 0.197E-03 2875.9108 + 13 -229.401512 0.120E-02 0.347967 0.868E-02 0.007267 0.181E-03 2890.0790 + 14 -229.401404 0.112E-02 0.347216 0.806E-02 0.007249 0.168E-03 3089.1596 + 15 -229.401537 0.105E-02 0.349155 0.775E-02 0.007248 0.157E-03 3223.0827 + 17 -229.401300 0.932E-03 0.347686 0.687E-02 0.007209 0.140E-03 3260.3370 + 18 -229.400912 0.962E-03 0.344628 0.718E-02 0.007158 0.142E-03 3363.7757 + 19 -229.401189 0.951E-03 0.346445 0.702E-02 0.007201 0.141E-03 3562.9437 + 20 -229.401086 0.907E-03 0.345935 0.667E-02 0.007181 0.135E-03 3739.5809 + 21 -229.400926 0.877E-03 0.344588 0.649E-02 0.007161 0.130E-03 3772.1055 + 22 -229.401089 0.852E-03 0.345629 0.627E-02 0.007186 0.127E-03 3872.6134 + 23 -229.401121 0.814E-03 0.345890 0.600E-02 0.007189 0.121E-03 3908.2533 + 24 -229.401528 0.881E-03 0.348702 0.640E-02 0.007250 0.131E-03 4023.4934 + 25 -229.401498 0.843E-03 0.348541 0.613E-02 0.007246 0.125E-03 4052.6761 + 26 -229.401458 0.810E-03 0.348498 0.589E-02 0.007234 0.121E-03 4060.7268 + 27 -229.401191 0.824E-03 0.346888 0.589E-02 0.007190 0.124E-03 4254.6322 + 28 -229.401321 0.805E-03 0.347981 0.578E-02 0.007204 0.121E-03 4393.3877 + 29 -229.401290 0.777E-03 0.347681 0.558E-02 0.007203 0.117E-03 4535.5680 + 30 -229.401354 0.753E-03 0.348157 0.541E-02 0.007211 0.113E-03 4687.0188 + 31 -229.401152 0.754E-03 0.346767 0.540E-02 0.007181 0.113E-03 4713.8172 + 32 -229.401119 0.731E-03 0.346679 0.523E-02 0.007173 0.110E-03 4853.0581 + 33 -229.401114 0.708E-03 0.346648 0.507E-02 0.007173 0.106E-03 4901.6905 + 34 -229.401504 0.791E-03 0.349280 0.558E-02 0.007233 0.119E-03 5073.2571 + 35 -229.401529 0.768E-03 0.349638 0.543E-02 0.007232 0.116E-03 5122.0176 + 36 -229.401380 0.762E-03 0.348333 0.544E-02 0.007215 0.114E-03 5162.8026 + 37 -229.401370 0.741E-03 0.348172 0.529E-02 0.007214 0.111E-03 5206.1677 + 38 -229.401280 0.727E-03 0.347548 0.519E-02 0.007201 0.109E-03 5227.7914 + 39 -229.401198 0.712E-03 0.346868 0.510E-02 0.007191 0.106E-03 5282.8545 + 40 -229.401029 0.714E-03 0.345693 0.511E-02 0.007166 0.106E-03 5331.7934 + 41 -229.401023 0.696E-03 0.345882 0.498E-02 0.007161 0.104E-03 5449.0581 + 42 -229.401149 0.691E-03 0.346923 0.497E-02 0.007176 0.102E-03 5549.3990 + 43 -229.401266 0.686E-03 0.348013 0.498E-02 0.007189 0.101E-03 5688.3710 + 44 -229.401282 0.670E-03 0.347923 0.487E-02 0.007195 0.988E-04 5705.7015 + 45 -229.401390 0.664E-03 0.348805 0.484E-02 0.007209 0.975E-04 5742.6351 + 46 -229.401467 0.654E-03 0.349242 0.475E-02 0.007222 0.963E-04 5770.5476 + 47 -229.401308 0.659E-03 0.348087 0.479E-02 0.007200 0.969E-04 5918.8116 + 48 -229.401507 0.675E-03 0.349359 0.486E-02 0.007231 0.100E-03 5933.7524 + 49 -229.401386 0.672E-03 0.348493 0.484E-02 0.007214 0.995E-04 5982.8599 + 50 -229.401473 0.664E-03 0.348964 0.477E-02 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0.007121 0.161E-04 19147.7337 + 1768 -229.400666 0.108E-03 0.342913 0.764E-03 0.007121 0.161E-04 19156.3266 + 1769 -229.400660 0.108E-03 0.342872 0.765E-03 0.007120 0.161E-04 19158.2457 + 1771 -229.400657 0.108E-03 0.342851 0.765E-03 0.007120 0.161E-04 19180.5012 + 1778 -229.400661 0.108E-03 0.342872 0.763E-03 0.007120 0.160E-04 19181.9961 + 1787 -229.400671 0.108E-03 0.342933 0.761E-03 0.007122 0.160E-04 19203.2566 + 1789 -229.400666 0.108E-03 0.342894 0.761E-03 0.007121 0.160E-04 19211.9026 + 1795 -229.400670 0.107E-03 0.342915 0.759E-03 0.007122 0.160E-04 19225.9898 + 1796 -229.400667 0.107E-03 0.342897 0.759E-03 0.007121 0.160E-04 19240.8077 + 1810 -229.400671 0.107E-03 0.342927 0.755E-03 0.007122 0.159E-04 19284.5641 + 1823 -229.400669 0.107E-03 0.342938 0.754E-03 0.007121 0.159E-04 19291.4979 + 1824 -229.400668 0.107E-03 0.342934 0.753E-03 0.007121 0.159E-04 19305.7384 + 1831 -229.400665 0.106E-03 0.342906 0.751E-03 0.007121 0.158E-04 19308.8099 + 1836 -229.400673 0.106E-03 0.342960 0.750E-03 0.007122 0.158E-04 19318.1668 + 1842 -229.400666 0.106E-03 0.342925 0.749E-03 0.007121 0.158E-04 19330.2150 + 1845 -229.400665 0.106E-03 0.342915 0.748E-03 0.007120 0.158E-04 19333.4455 + 1848 -229.400665 0.106E-03 0.342922 0.748E-03 0.007120 0.157E-04 19342.7858 + 1855 -229.400664 0.105E-03 0.342918 0.746E-03 0.007120 0.157E-04 19367.3941 + 1860 -229.400652 0.105E-03 0.342838 0.745E-03 0.007118 0.157E-04 19382.0611 + 1866 -229.400653 0.105E-03 0.342852 0.743E-03 0.007118 0.156E-04 19397.0663 + 1874 -229.400670 0.105E-03 0.342962 0.742E-03 0.007121 0.156E-04 19402.9055 + 1887 -229.400680 0.105E-03 0.343021 0.739E-03 0.007123 0.156E-04 19427.0259 + 1888 -229.400680 0.104E-03 0.343016 0.739E-03 0.007123 0.155E-04 19430.0578 + 1889 -229.400686 0.105E-03 0.343066 0.740E-03 0.007124 0.156E-04 19436.0498 + 1895 -229.400683 0.104E-03 0.343043 0.739E-03 0.007123 0.155E-04 19450.7363 + 1897 -229.400684 0.104E-03 0.343055 0.738E-03 0.007123 0.155E-04 19464.3502 + 1904 -229.400690 0.104E-03 0.343075 0.736E-03 0.007124 0.155E-04 19468.5340 + 1909 -229.400701 0.104E-03 0.343147 0.737E-03 0.007126 0.155E-04 19481.2364 + 1915 -229.400698 0.104E-03 0.343127 0.735E-03 0.007125 0.155E-04 19491.4230 + 1918 -229.400704 0.104E-03 0.343166 0.735E-03 0.007126 0.155E-04 19498.9595 + 1922 -229.400706 0.104E-03 0.343187 0.734E-03 0.007127 0.154E-04 19505.5112 + 1933 -229.400714 0.104E-03 0.343261 0.733E-03 0.007128 0.154E-04 19530.6795 + 1942 -229.400710 0.103E-03 0.343248 0.730E-03 0.007127 0.153E-04 19549.4296 + 1949 -229.400710 0.103E-03 0.343237 0.729E-03 0.007127 0.153E-04 19556.5791 + 1953 -229.400711 0.103E-03 0.343256 0.728E-03 0.007127 0.153E-04 19566.9130 + 1965 -229.400711 0.102E-03 0.343248 0.724E-03 0.007127 0.152E-04 19589.5187 + 1966 -229.400711 0.102E-03 0.343253 0.724E-03 0.007127 0.152E-04 19591.1441 + 1970 -229.400710 0.102E-03 0.343251 0.723E-03 0.007127 0.152E-04 19598.4538 + 1976 -229.400713 0.102E-03 0.343271 0.722E-03 0.007127 0.152E-04 19618.4053 + 1985 -229.400717 0.102E-03 0.343306 0.720E-03 0.007128 0.151E-04 19626.0150 + 1987 -229.400713 0.102E-03 0.343277 0.719E-03 0.007127 0.151E-04 19636.2192 + 1994 -229.400711 0.101E-03 0.343269 0.718E-03 0.007127 0.151E-04 19645.0473 + 2002 -229.400700 0.101E-03 0.343183 0.717E-03 0.007125 0.151E-04 19648.8656 + 2008 -229.400699 0.101E-03 0.343183 0.716E-03 0.007125 0.151E-04 19660.0668 + 2009 -229.400698 0.101E-03 0.343172 0.715E-03 0.007125 0.150E-04 19669.9605 + 2023 -229.400679 0.101E-03 0.343052 0.713E-03 0.007122 0.150E-04 19690.9716 + 2032 -229.400693 0.100E-03 0.343138 0.710E-03 0.007124 0.149E-04 19711.0819 + 2037 -229.400697 0.100E-03 0.343161 0.708E-03 0.007125 0.149E-04 19718.1716 + 2045 -229.400699 0.100E-03 0.343175 0.708E-03 0.007125 0.149E-04 19728.0306 + 2054 -229.400718 0.101E-03 0.343288 0.710E-03 0.007128 0.150E-04 19750.6490 + 2056 -229.400715 0.101E-03 0.343268 0.710E-03 0.007128 0.150E-04 19761.0710 + 2067 -229.400720 0.100E-03 0.343298 0.707E-03 0.007129 0.149E-04 19778.4194 + 2069 -229.400720 0.100E-03 0.343299 0.707E-03 0.007129 0.149E-04 19793.6182 + 2078 -229.400717 0.999E-04 0.343276 0.705E-03 0.007128 0.149E-04 19797.2319 + 2083 -229.400723 0.997E-04 0.343311 0.704E-03 0.007129 0.149E-04 19807.5449 + 2090 -229.400718 0.995E-04 0.343281 0.702E-03 0.007128 0.148E-04 19826.8724 + 2094 -229.400726 0.996E-04 0.343338 0.703E-03 0.007129 0.148E-04 19828.2164 + 2107 -229.400735 0.993E-04 0.343394 0.701E-03 0.007131 0.148E-04 19851.6644 + 2116 -229.400731 0.991E-04 0.343361 0.700E-03 0.007130 0.148E-04 19872.0207 + 2121 -229.400726 0.989E-04 0.343335 0.698E-03 0.007129 0.147E-04 19884.7157 + 2125 -229.400725 0.988E-04 0.343329 0.697E-03 0.007129 0.147E-04 19888.1019 + 2139 -229.400707 0.984E-04 0.343196 0.695E-03 0.007127 0.147E-04 19923.3551 + 2154 -229.400693 0.981E-04 0.343109 0.692E-03 0.007125 0.146E-04 19940.0573 + 2160 -229.400699 0.979E-04 0.343145 0.691E-03 0.007125 0.146E-04 19949.5564 + 2163 -229.400697 0.978E-04 0.343130 0.690E-03 0.007125 0.146E-04 19953.7557 + 2165 -229.400695 0.977E-04 0.343113 0.690E-03 0.007125 0.146E-04 19968.7861 + 2172 -229.400698 0.976E-04 0.343144 0.689E-03 0.007125 0.145E-04 19970.9842 + 2184 -229.400702 0.975E-04 0.343178 0.688E-03 0.007126 0.145E-04 19990.2725 + 2199 -229.400698 0.970E-04 0.343147 0.685E-03 0.007125 0.145E-04 20012.8457 + 2200 -229.400700 0.970E-04 0.343154 0.685E-03 0.007125 0.144E-04 20101.2394 + 2285 -229.400701 0.947E-04 0.343155 0.670E-03 0.007126 0.141E-04 20107.8437 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.126299181307536E-003 + ------- + +.. >>>>> [ RES MEM : 26.566715 GB ] [ VIRT MEM : 40.642086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21895.441527 s ] [ CPU TIME: 2682667.344988 s ] <<<<< .. + +* Number of generators 41942995 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.566715 GB ] [ VIRT MEM : 40.642086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21896.361923 s ] [ CPU TIME: 2682668.265073 s ] <<<<< .. + +* Number of selectors 41942995 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9363440273387479 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.35217100 +# PT2 -0.04853412 0.00009447 +# rPT2 -0.04819070 0.00009380 +# +# E+PT2 -229.40070512 0.00009447 +# E+rPT2 -229.40036170 0.00009380 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 4.536642857261593E-003 + E = -229.352171002760 + Variance = 0.343192637125909 +/- 6.679029373945220E-004 + PT norm = 8.441741041578767E-002 +/- 8.317356855805567E-005 + PT2 = -4.853411982056194E-002 +/- 9.446846037844038E-005 + rPT2 = -4.819069848539881E-002 +/- 9.380001341960164E-005 + E+PT2 = -229.400705122580 +/- 9.446846037844038E-005 + E+rPT2 = -229.400361701245 +/- 9.380001341960164E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 28.105606 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21914.511749 s ] [ CPU TIME: 2684660.719227 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.140889960267 + Vee = 238.471639469156 + Vecp = 0.000000000000000E+000 + T = 229.208849725144 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.107948 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21974.698034 s ] [ CPU TIME: 2692346.609645 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21975.014774 s ] [ CPU TIME: 2692357.190349 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21975.025942 s ] [ CPU TIME: 2692358.603003 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 28.107952 GB ] [ VIRT MEM : 40.620426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21975.691289 s ] [ CPU TIME: 2692406.382749 s ] <<<<< .. + +* Number of unique alpha determinants 2042259 +* Number of unique beta determinants 2043040 + +.. >>>>> [ RES MEM : 43.377293 GB ] [ VIRT MEM : 61.096237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23455.967284 s ] [ CPU TIME: 2837949.647974 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 128.2239257432520 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3521710028 0.004537 0.154E-02 + 1 -229.3614721563 0.003913 0.186E-03 + 2 -229.3616724482 0.003925 0.117E-04 + 3 -229.3617036108 0.003944 0.125E-05 + 4 -229.3617079192 0.003947 0.270E-06 + 5 -229.3617088331 0.003941 0.535E-07 + 6 -229.3617090212 0.003937 0.119E-07 + 7 -229.3617090633 0.003936 0.277E-08 + 8 -229.3617090730 0.003936 0.637E-09 + 9 -229.3617090753 0.003936 0.146E-09 + 10 -229.3617090758 0.003936 0.376E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 130.959797 GB ] [ VIRT MEM : 173.818668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37064.771541 s ] [ CPU TIME: 4200734.063399 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 42.834740 GB ] [ VIRT MEM : 60.381149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37072.353970 s ] [ CPU TIME: 4200741.611231 s ] <<<<< .. + +* Energy of state 1 -229.3617090758268 +* S^2 of state 1 0.3935746564998418E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 42.827213 GB ] [ VIRT MEM : 60.381149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37572.431213 s ] [ CPU TIME: 4204746.051016 s ] <<<<< .. + +* Number of generators 83885955 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 40.820351 GB ] [ VIRT MEM : 54.707027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37601.131377 s ] [ CPU TIME: 4205592.296347 s ] <<<<< .. + +* Number of selectors 83885955 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3617090758268 + +.. >>>>> [ RES MEM : 53.493439 GB ] [ VIRT MEM : 68.175785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37656.910768 s ] [ CPU TIME: 4211021.460800 s ] <<<<< .. + +* Number of generators 83885955 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 53.493439 GB ] [ VIRT MEM : 68.175785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37659.109577 s ] [ CPU TIME: 4211023.659005 s ] <<<<< .. + +* Number of selectors 83885955 +* pt2_n_tasks_max 638 +* Number of tasks 84621819 +* Number of fragmented tasks 18401 +* Number of threads for PT2 128 +* Memory (Gb) 41.23304190803319 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.401732 0.195E-02 0.293309 0.156E-01 0.005682 0.241E-03 2504.8246 + 4 -229.401029 0.152E-02 0.287667 0.121E-01 0.005591 0.190E-03 3126.7933 + 5 -229.401060 0.115E-02 0.291884 0.102E-01 0.005536 0.155E-03 3592.3600 + 6 -229.401544 0.105E-02 0.295269 0.897E-02 0.005603 0.144E-03 4161.9043 + 7 -229.402429 0.128E-02 0.300233 0.912E-02 0.005755 0.199E-03 4570.9294 + 8 -229.401843 0.126E-02 0.295603 0.920E-02 0.005679 0.189E-03 5074.2371 + 9 -229.401731 0.111E-02 0.296059 0.809E-02 0.005639 0.170E-03 5604.3166 + 10 -229.403086 0.171E-02 0.306693 0.131E-01 0.005815 0.236E-03 5637.8139 + 11 -229.402657 0.160E-02 0.303355 0.123E-01 0.005758 0.221E-03 5794.7277 + 12 -229.402212 0.153E-02 0.299757 0.118E-01 0.005702 0.209E-03 6116.9128 + 13 -229.401976 0.142E-02 0.297662 0.110E-01 0.005677 0.194E-03 6250.1865 + 14 -229.401802 0.133E-02 0.296597 0.103E-01 0.005649 0.181E-03 6574.6770 + 15 -229.401920 0.124E-02 0.297288 0.957E-02 0.005668 0.170E-03 6867.6577 + 16 -229.401709 0.118E-02 0.296025 0.903E-02 0.005633 0.162E-03 6875.9399 + 17 -229.401894 0.112E-02 0.296798 0.851E-02 0.005669 0.157E-03 6973.0308 + 18 -229.401634 0.109E-02 0.294751 0.828E-02 0.005636 0.151E-03 7254.2991 + 19 -229.401370 0.106E-02 0.292837 0.806E-02 0.005598 0.148E-03 7641.2559 + 20 -229.401598 0.103E-02 0.294290 0.778E-02 0.005634 0.145E-03 8003.4717 + 21 -229.401812 0.101E-02 0.295704 0.753E-02 0.005666 0.141E-03 8059.0275 + 22 -229.401835 0.958E-03 0.295760 0.717E-02 0.005671 0.135E-03 8205.2094 + 23 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42313.4997 + 2352 -229.402554 0.960E-04 0.298473 0.691E-03 0.005814 0.140E-04 42344.2068 + 2366 -229.402547 0.955E-04 0.298422 0.687E-03 0.005813 0.140E-04 42379.9863 + 2367 -229.402546 0.955E-04 0.298413 0.687E-03 0.005813 0.140E-04 42384.6812 + 2368 -229.402546 0.955E-04 0.298415 0.687E-03 0.005813 0.140E-04 42388.8273 + 2374 -229.402549 0.954E-04 0.298433 0.686E-03 0.005813 0.140E-04 42424.4370 + 2384 -229.402538 0.951E-04 0.298363 0.685E-03 0.005812 0.139E-04 42449.2215 + 2385 -229.402538 0.951E-04 0.298357 0.684E-03 0.005811 0.139E-04 42454.4656 + 2396 -229.402538 0.950E-04 0.298358 0.683E-03 0.005811 0.139E-04 42499.2865 + 2400 -229.402539 0.948E-04 0.298368 0.682E-03 0.005811 0.139E-04 42510.3867 + 2403 -229.402536 0.947E-04 0.298355 0.682E-03 0.005811 0.139E-04 42537.6893 + 2425 -229.402522 0.942E-04 0.298241 0.678E-03 0.005809 0.138E-04 42603.6243 + 2427 -229.402522 0.942E-04 0.298248 0.678E-03 0.005809 0.138E-04 42617.0040 + 2437 -229.402527 0.941E-04 0.298286 0.677E-03 0.005810 0.138E-04 42629.5288 + 2440 -229.402529 0.940E-04 0.298299 0.677E-03 0.005810 0.137E-04 42643.1948 + 2449 -229.402523 0.939E-04 0.298252 0.676E-03 0.005809 0.137E-04 42674.2809 + 2457 -229.402517 0.937E-04 0.298204 0.675E-03 0.005809 0.137E-04 42717.0725 + 2460 -229.402521 0.937E-04 0.298236 0.674E-03 0.005809 0.137E-04 42718.5177 + 2467 -229.402522 0.934E-04 0.298239 0.673E-03 0.005809 0.137E-04 42760.6294 + 2471 -229.402519 0.933E-04 0.298218 0.672E-03 0.005809 0.136E-04 42769.3922 + 2481 -229.402520 0.931E-04 0.298225 0.670E-03 0.005809 0.136E-04 42796.8203 + 2496 -229.402512 0.926E-04 0.298187 0.667E-03 0.005807 0.135E-04 42832.3565 + 2499 -229.402507 0.925E-04 0.298149 0.666E-03 0.005807 0.135E-04 42838.7859 + 2500 -229.402507 0.925E-04 0.298147 0.666E-03 0.005807 0.135E-04 42856.0754 + 2507 -229.402503 0.923E-04 0.298121 0.665E-03 0.005806 0.135E-04 42862.1534 + 2528 -229.402501 0.918E-04 0.298125 0.662E-03 0.005805 0.134E-04 42939.3210 + 2533 -229.402497 0.917E-04 0.298103 0.661E-03 0.005805 0.134E-04 42959.1483 + 2539 -229.402495 0.916E-04 0.298084 0.660E-03 0.005805 0.134E-04 42961.4519 + 2541 -229.402494 0.915E-04 0.298078 0.660E-03 0.005805 0.134E-04 42966.2089 + 2552 -229.402499 0.913E-04 0.298117 0.658E-03 0.005805 0.133E-04 43004.6730 + 2563 -229.402510 0.911E-04 0.298190 0.657E-03 0.005807 0.133E-04 43048.2758 + 2564 -229.402507 0.911E-04 0.298177 0.656E-03 0.005806 0.133E-04 43051.1078 + 2565 -229.402511 0.911E-04 0.298197 0.657E-03 0.005807 0.133E-04 43054.0052 + 2578 -229.402525 0.911E-04 0.298304 0.656E-03 0.005809 0.133E-04 43090.1327 + 2580 -229.402528 0.910E-04 0.298320 0.656E-03 0.005809 0.133E-04 43093.5358 + 2591 -229.402531 0.908E-04 0.298347 0.654E-03 0.005810 0.133E-04 43127.4409 + 2602 -229.402542 0.907E-04 0.298423 0.653E-03 0.005811 0.132E-04 43166.3708 + 2605 -229.402536 0.906E-04 0.298384 0.653E-03 0.005810 0.132E-04 43168.2949 + 2611 -229.402529 0.905E-04 0.298329 0.652E-03 0.005809 0.132E-04 43188.6926 + 2613 -229.402530 0.904E-04 0.298344 0.652E-03 0.005809 0.132E-04 43189.9476 + 2633 -229.402538 0.900E-04 0.298381 0.649E-03 0.005811 0.132E-04 43245.7691 + 2637 -229.402537 0.899E-04 0.298377 0.648E-03 0.005811 0.131E-04 43272.2811 + 2643 -229.402541 0.899E-04 0.298402 0.648E-03 0.005811 0.131E-04 43320.9059 + 2658 -229.402530 0.896E-04 0.298323 0.646E-03 0.005810 0.131E-04 43334.7343 + 2671 -229.402524 0.894E-04 0.298284 0.644E-03 0.005809 0.131E-04 43372.8581 + 2673 -229.402522 0.894E-04 0.298271 0.644E-03 0.005809 0.131E-04 43385.3182 + 2674 -229.402520 0.894E-04 0.298255 0.644E-03 0.005808 0.131E-04 43404.3613 + 2675 -229.402522 0.894E-04 0.298271 0.644E-03 0.005809 0.131E-04 43405.6948 + 2688 -229.402528 0.892E-04 0.298311 0.642E-03 0.005810 0.130E-04 43413.4522 + 2689 -229.402532 0.892E-04 0.298341 0.643E-03 0.005810 0.130E-04 43432.6818 + 2701 -229.402528 0.890E-04 0.298322 0.641E-03 0.005809 0.130E-04 43442.1784 + 2714 -229.402524 0.887E-04 0.298291 0.639E-03 0.005809 0.129E-04 43498.8674 + 2722 -229.402524 0.885E-04 0.298301 0.638E-03 0.005809 0.129E-04 43520.9495 + 2758 -229.402539 0.876E-04 0.298378 0.632E-03 0.005811 0.128E-04 43571.8331 + 2777 -229.402545 0.873E-04 0.298426 0.629E-03 0.005812 0.128E-04 43613.2783 + 2792 -229.402548 0.870E-04 0.298456 0.628E-03 0.005812 0.127E-04 43626.9568 + 2816 -229.402546 0.867E-04 0.298433 0.625E-03 0.005812 0.127E-04 43648.7792 + 2828 -229.402544 0.865E-04 0.298418 0.624E-03 0.005812 0.126E-04 43656.9499 + 2857 -229.402555 0.862E-04 0.298485 0.621E-03 0.005814 0.126E-04 43683.5088 + 2860 -229.402557 0.861E-04 0.298497 0.621E-03 0.005814 0.126E-04 43698.1031 + 2879 -229.402555 0.858E-04 0.298478 0.618E-03 0.005814 0.125E-04 43711.2691 + 2880 -229.402553 0.858E-04 0.298460 0.618E-03 0.005814 0.125E-04 43722.1048 + 2881 -229.402552 0.858E-04 0.298457 0.618E-03 0.005814 0.125E-04 43742.8430 + 2887 -229.402546 0.858E-04 0.298412 0.618E-03 0.005813 0.125E-04 43745.4024 + 2901 -229.402554 0.856E-04 0.298464 0.617E-03 0.005814 0.125E-04 43746.7000 + 2910 -229.402552 0.854E-04 0.298448 0.615E-03 0.005814 0.125E-04 43759.4042 + 2953 -229.402561 0.849E-04 0.298505 0.611E-03 0.005815 0.124E-04 43821.2391 + 2955 -229.402559 0.848E-04 0.298492 0.611E-03 0.005815 0.124E-04 43836.8285 + 2965 -229.402556 0.847E-04 0.298475 0.610E-03 0.005814 0.124E-04 43840.4150 + 3013 -229.402557 0.842E-04 0.298485 0.606E-03 0.005814 0.123E-04 43899.3326 + 3047 -229.402538 0.837E-04 0.298362 0.603E-03 0.005811 0.122E-04 43934.6421 + 3049 -229.402538 0.837E-04 0.298367 0.602E-03 0.005811 0.122E-04 43948.7351 + 3080 -229.402532 0.831E-04 0.298310 0.598E-03 0.005811 0.121E-04 43995.8950 + 3108 -229.402530 0.827E-04 0.298298 0.596E-03 0.005810 0.121E-04 44030.9889 + 3127 -229.402525 0.824E-04 0.298271 0.593E-03 0.005809 0.120E-04 44043.8976 + 3136 -229.402527 0.822E-04 0.298287 0.592E-03 0.005810 0.120E-04 44054.4081 + 3152 -229.402532 0.820E-04 0.298329 0.591E-03 0.005810 0.120E-04 44075.1210 + 3217 -229.402507 0.811E-04 0.298135 0.585E-03 0.005807 0.118E-04 44161.5480 + 3218 -229.402505 0.811E-04 0.298128 0.585E-03 0.005807 0.118E-04 44337.2755 + 3370 -229.402499 0.789E-04 0.298079 0.568E-03 0.005806 0.115E-04 44338.3680 + 3477 -229.402493 0.775E-04 0.298002 0.559E-03 0.005805 0.113E-04 44344.9837 + 3481 -229.402493 0.775E-04 0.298001 0.559E-03 0.005805 0.113E-04 44354.0406 + 3493 -229.402492 0.773E-04 0.297990 0.558E-03 0.005805 0.113E-04 44356.8224 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.805558277194952E-003 + ------- + +.. >>>>> [ RES MEM : 50.057659 GB ] [ VIRT MEM : 67.603882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82479.859711 s ] [ CPU TIME: 9864772.791244 s ] <<<<< .. + +* Number of generators 83885955 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 50.057667 GB ] [ VIRT MEM : 67.603882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82482.861006 s ] [ CPU TIME: 9864775.791676 s ] <<<<< .. + +* Number of selectors 83885955 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9465713617703617 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.36170908 +# PT2 -0.04078486 0.00007717 +# rPT2 -0.04054945 0.00007673 +# +# E+PT2 -229.40249394 0.00007717 +# E+rPT2 -229.40225852 0.00007673 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 3.935746564998418E-003 + E = -229.361709075827 + Variance = 0.298007008948460 +/- 5.568589615975478E-004 + PT norm = 7.619421419763414E-002 +/- 7.387361963938967E-005 + PT2 = -4.078486075440282E-002 +/- 7.717438621827376E-005 + rPT2 = -4.054944856763529E-002 +/- 7.672893193239332E-005 + E+PT2 = -229.402493936581 +/- 7.717438621827376E-005 + E+rPT2 = -229.402258524394 +/- 7.672893193239332E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.143245873517 + Vee = 238.445438269686 + Vecp = 0.000000000000000E+000 + T = 229.227868764797 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0482 -229.41232430 + =========== =================== + +* Number of unique alpha determinants 3532631 +* Number of unique beta determinants 3533047 diff --git a/output/furan.scf.out b/output/furan.scf.out new file mode 100644 index 0000000..166c20a --- /dev/null +++ b/output/furan.scf.out @@ -0,0 +1,346 @@ +Date: 11/05/2021 17:29:05 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : furan + + +Task server running : tcp://10.131.0.23:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001050 s ] [ CPU TIME: 0.029968 s ] <<<<< .. + +* mo_num 90 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114807 s ] [ CPU TIME: 7.463998 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115460 s ] [ CPU TIME: 7.549551 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176837 s ] [ CPU TIME: 15.342044 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180817 s ] [ CPU TIME: 15.847889 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181527 s ] [ CPU TIME: 15.938983 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017086 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.321722 s ] [ CPU TIME: 32.527413 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.325262 s ] [ CPU TIME: 32.956595 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017147 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329613 s ] [ CPU TIME: 33.455337 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.371835 s ] [ CPU TIME: 38.810527 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017296 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.416332 s ] [ CPU TIME: 44.462602 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.453730 s ] [ CPU TIME: 49.211596 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.485742 s ] [ CPU TIME: 53.279754 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.496125 s ] [ CPU TIME: 54.598403 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0737 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.607275 s ] [ CPU TIME: 68.642491 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.607986 s ] [ CPU TIME: 68.737224 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.610490 s ] [ CPU TIME: 69.057687 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020042 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.612111 s ] [ CPU TIME: 69.264251 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.683599 s ] [ CPU TIME: 78.346578 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.685670 s ] [ CPU TIME: 78.608955 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020256 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.686476 s ] [ CPU TIME: 78.714051 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.687630 s ] [ CPU TIME: 78.858903 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.688466 s ] [ CPU TIME: 78.968966 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023293 GB ] [ VIRT MEM : 9.014023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.828868 s ] [ CPU TIME: 92.159520 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 64.6799888610840 MB + Number of AO integrals : 5467665 + cpu time : 212.932609000000 s + wall time : 2.08683204650879 s ( x 102.036294370805 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.786905 s ] [ CPU TIME: 293.372349 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.787183 s ] [ CPU TIME: 293.410327 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297632074 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.796227 s ] [ CPU TIME: 294.557425 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.796989 s ] [ CPU TIME: 294.654903 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.150620 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.797723 s ] [ CPU TIME: 294.746905 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.151119 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.801276 s ] [ CPU TIME: 295.201797 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.153660 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.830073 s ] [ CPU TIME: 298.884670 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.974913 s ] [ CPU TIME: 317.343419 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.983039 s ] [ CPU TIME: 318.376618 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.983984 s ] [ CPU TIME: 318.496979 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.155876 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.003411 s ] [ CPU TIME: 320.964411 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.157887 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.027160 s ] [ CPU TIME: 323.974248 s ] <<<<< .. + + Energy of the guess = -228.643312574969 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -228.6433125750 -0.0000000000 0.0000006985 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.158974 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.242960 s ] [ CPU TIME: 351.559856 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.164562 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.788725 s ] [ CPU TIME: 393.641366 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -20.6219783739 + 2 -11.2892090050 + 3 -11.2891636604 + 4 -11.2328153001 + 5 -11.2318723693 + 6 -1.4574482829 + 7 -1.0834871213 + 8 -1.0036039404 + 9 -0.8050607773 + 10 -0.7793048947 + 11 -0.7372160634 + 12 -0.6283421278 + 13 -0.6064455105 + 14 -0.5741888122 + 15 -0.5622007279 + 16 -0.5366322462 + 17 -0.3944127666 + 18 -0.3173264153 + 19 0.1616454283 + 20 0.2028008465 + 21 0.2259952754 + 22 0.2331452468 + 23 0.2346527109 + 24 0.2409073517 + 25 0.3379828784 + 26 0.3670668244 + 27 0.4400793683 + 28 0.5035353630 + 29 0.5796551355 + 30 0.6027648095 + 31 0.6720868401 + 32 0.6949258284 + 33 0.7033705145 + 34 0.7176012616 + 35 0.7543800849 + 36 0.7622870770 + 37 0.7651068789 + 38 0.7917407180 + 39 0.8438634093 + 40 0.8844205789 + 41 0.9187910752 + 42 0.9547555878 + 43 0.9634113893 + 44 1.0592166499 + 45 1.0743329240 + 46 1.1352329802 + 47 1.1904893243 + 48 1.1908922758 + 49 1.2129419959 + 50 1.2581408727 + 51 1.2921641829 + 52 1.2993997988 + 53 1.3116424867 + 54 1.3649568272 + 55 1.5283488187 + 56 1.5439841862 + 57 1.5691623833 + 58 1.5969804099 + 59 1.7377155850 + 60 1.7438095332 + 61 1.7443897208 + 62 1.7729618259 + 63 1.8384391734 + 64 1.8727558751 + 65 1.9574194950 + 66 1.9863617641 + 67 2.0036625749 + 68 2.0489212052 + 69 2.0703325704 + 70 2.1357720888 + 71 2.1641426101 + 72 2.1880644885 + 73 2.1914898494 + 74 2.2271655108 + 75 2.2977717279 + 76 2.3793500635 + 77 2.5107048775 + 78 2.5407173935 + 79 2.6586433913 + 80 2.6718877613 + 81 2.8267952424 + 82 2.9419210646 + 83 2.9853767105 + 84 3.0013525780 + 85 3.2421717953 + 86 3.2857675058 + 87 3.4838242786 + 88 3.6959298535 + 89 3.7700015595 + 90 3.8341973749 +======== ================ + + +.. >>>>> [ RES MEM : 0.170269 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.797355 s ] [ CPU TIME: 394.652502 s ] <<<<< .. + +* SCF energy -228.6433125749772 + +.. >>>>> [ RES MEM : 0.173500 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.312937 s ] [ CPU TIME: 434.420878 s ] <<<<< .. + +Wall time: 0:00:07 + diff --git a/output/imidazole.fci.out b/output/imidazole.fci.out new file mode 100644 index 0000000..81dd4f0 --- /dev/null +++ b/output/imidazole.fci.out @@ -0,0 +1,4740 @@ +Master : irene4725 +Slaves : irene4741,irene4761,irene4762,irene4767 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform imidazole + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:27:54 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : imidazole + + +Task server running : tcp://10.131.5.6:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000250 s ] [ CPU TIME: 0.023800 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016308 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038022 s ] [ CPU TIME: 0.283620 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054476 s ] [ CPU TIME: 2.372955 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055960 s ] [ CPU TIME: 2.561788 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057146 s ] [ CPU TIME: 2.710981 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070784 s ] [ CPU TIME: 4.440762 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071589 s ] [ CPU TIME: 4.543181 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072412 s ] [ CPU TIME: 4.648303 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076488 s ] [ CPU TIME: 5.125029 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080446 s ] [ CPU TIME: 5.610465 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085011 s ] [ CPU TIME: 6.148563 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086162 s ] [ CPU TIME: 6.293825 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017040 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089584 s ] [ CPU TIME: 6.723647 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162349 s ] [ CPU TIME: 11.392968 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165097 s ] [ CPU TIME: 11.743536 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169134 s ] [ CPU TIME: 12.259678 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172798 s ] [ CPU TIME: 12.726750 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176432 s ] [ CPU TIME: 13.189202 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0026 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5517294 + cpu time : 237.191898000000 s + wall time : 2.11765694618225 s ( x 112.006762203677 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.111073 GB ] [ VIRT MEM : 8.891335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.192555 s ] [ CPU TIME: 242.159697 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.608242 GB ] [ VIRT MEM : 11.259918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.333775 s ] [ CPU TIME: 247.037864 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.627628 GB ] [ VIRT MEM : 11.259918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.334808 s ] [ CPU TIME: 247.173057 s ] <<<<< .. + + 4.210526 % in 2.09900903701782 s 72.7400703430176 MB + Molecular integrals provided: + Size of MO map 74.4732589721680 MB + Number of MO integrals: 4411927 + cpu time : 243.216785000000 s + wall time : 2.65527296066284 s ( x 91.5976581704373 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.388821 GB ] [ VIRT MEM : 9.267815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.853516 s ] [ CPU TIME: 486.125173 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.388821 GB ] [ VIRT MEM : 9.267815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.917010 s ] [ CPU TIME: 494.189237 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.388821 GB ] [ VIRT MEM : 9.267815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.980583 s ] [ CPU TIME: 502.263996 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.388821 GB ] [ VIRT MEM : 9.267815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.981608 s ] [ CPU TIME: 502.394186 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545105 GB ] [ VIRT MEM : 9.439693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.079624 s ] [ CPU TIME: 507.106007 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.584118 GB ] [ VIRT MEM : 9.482666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.115544 s ] [ CPU TIME: 507.116295 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.584118 GB ] [ VIRT MEM : 9.482666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.116589 s ] [ CPU TIME: 507.116573 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.175877 GB ] [ VIRT MEM : 11.602913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.313703 s ] [ CPU TIME: 532.266982 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.175877 GB ] [ VIRT MEM : 11.602913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.319395 s ] [ CPU TIME: 532.874456 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.175877 GB ] [ VIRT MEM : 11.602913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.327222 s ] [ CPU TIME: 533.572133 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183613 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.395373 s ] [ CPU TIME: 542.224915 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183613 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.438168 s ] [ CPU TIME: 547.701260 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.183613 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.439010 s ] [ CPU TIME: 547.810057 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184750 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.486433 s ] [ CPU TIME: 553.875733 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184750 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.497570 s ] [ CPU TIME: 555.290638 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.184750 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.497816 s ] [ CPU TIME: 555.323705 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043495712126 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184750 GB ] [ VIRT MEM : 11.663021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.498819 s ] [ CPU TIME: 555.449968 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.477654 GB ] [ VIRT MEM : 11.985306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.653958 s ] [ CPU TIME: 575.243684 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 11.985439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.814617 s ] [ CPU TIME: 643.637072 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.815790 s ] [ CPU TIME: 643.786947 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.816527 s ] [ CPU TIME: 643.881078 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.817560 s ] [ CPU TIME: 644.012524 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.818488 s ] [ CPU TIME: 644.130107 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.819412 s ] [ CPU TIME: 644.247771 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.820116 s ] [ CPU TIME: 644.334525 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.820968 s ] [ CPU TIME: 644.446236 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.821991 s ] [ CPU TIME: 644.576716 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.478020 GB ] [ VIRT MEM : 12.157318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.822859 s ] [ CPU TIME: 644.687114 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525784 GB ] [ VIRT MEM : 12.227768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.854429 s ] [ CPU TIME: 648.533676 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.525784 GB ] [ VIRT MEM : 12.227768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.854858 s ] [ CPU TIME: 648.588905 s ] <<<<< .. + +* Energy of state 1 -224.8353567123985 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.525978 GB ] [ VIRT MEM : 12.227959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.955071 s ] [ CPU TIME: 661.354540 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525978 GB ] [ VIRT MEM : 12.227959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.955794 s ] [ CPU TIME: 661.451486 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525978 GB ] [ VIRT MEM : 12.227959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.956623 s ] [ CPU TIME: 661.556942 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525978 GB ] [ VIRT MEM : 12.227959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.957545 s ] [ CPU TIME: 661.674209 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.527622 GB ] [ VIRT MEM : 12.786575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.958173 s ] [ CPU TIME: 661.753658 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.527847 GB ] [ VIRT MEM : 13.044495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.959246 s ] [ CPU TIME: 661.890604 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8353567123985 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.530422 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.461618 s ] [ CPU TIME: 710.137680 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.530571 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.544718 s ] [ CPU TIME: 710.220254 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.530571 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.568505 s ] [ CPU TIME: 710.220525 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.530571 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.574147 s ] [ CPU TIME: 710.220765 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.530571 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.574835 s ] [ CPU TIME: 710.220992 s ] <<<<< .. + + Overlap of perturbed states: + 0.422687484399330 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7262492829758714E-12 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.83535671 +# PT2 -0.89082823 0.00000000 +# rPT2 -0.62615876 0.00000000 +# +# E+PT2 -225.72618494 0.00000000 +# E+rPT2 -225.46151547 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.835356712398 + Variance = 2.44224730845315 +/- 0.000000000000000E+000 + PT norm = 0.650144202772992 +/- 0.000000000000000E+000 + PT2 = -0.890828231896448 +/- 0.000000000000000E+000 + rPT2 = -0.626158760560520 +/- 0.000000000000000E+000 + E+PT2 = -225.726184944295 +/- 0.000000000000000E+000 + E+rPT2 = -225.461515472959 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.529610 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.843154 s ] [ CPU TIME: 710.548541 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.571194581939 + Vee = 239.643974788606 + Vecp = 0.000000000000000E+000 + T = 224.587513509721 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538059 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.128629 s ] [ CPU TIME: 746.725249 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538063 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.132319 s ] [ CPU TIME: 747.191111 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538063 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.135690 s ] [ CPU TIME: 747.614245 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538067 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.216019 s ] [ CPU TIME: 757.797845 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.540359 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.370035 s ] [ CPU TIME: 777.508511 s ] <<<<< .. + +* Energy of state 1 -224.8546821874787 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.540585 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.899447 s ] [ CPU TIME: 806.088070 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.540585 GB ] [ VIRT MEM : 13.259346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.899849 s ] [ CPU TIME: 806.144151 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8546821874787 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.370155099385858 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3033806617911827E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.85468219 +# PT2 -0.84631563 0.00000000 +# rPT2 -0.61767871 0.00000000 +# +# E+PT2 -225.70099782 0.00000000 +# E+rPT2 -225.47236090 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.854682187479 + Variance = 2.40845552126495 +/- 0.000000000000000E+000 + PT norm = 0.608403730581806 +/- 0.000000000000000E+000 + PT2 = -0.846315632361213 +/- 0.000000000000000E+000 + rPT2 = -0.617678708593323 +/- 0.000000000000000E+000 + E+PT2 = -225.700997819840 +/- 0.000000000000000E+000 + E+rPT2 = -225.472360896072 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.527869622079 + Vee = 239.574853182026 + Vecp = 0.000000000000000E+000 + T = 224.593984681362 + + +Starting slaves + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6262 -226.26233093 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.756371 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.022759 s ] [ CPU TIME: 921.759769 s ] <<<<< .. + +* Energy of state 1 -224.8634357534430 +* S^2 of state 1 0.3405352330781902E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.756489 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.436133 s ] [ CPU TIME: 1014.999580 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 6 + +.. >>>>> [ RES MEM : 1.756489 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.436546 s ] [ CPU TIME: 1015.058375 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8634357534430 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.345007279422373 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4374691721019252E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.86343575 +# PT2 -0.82552894 0.00000000 +# rPT2 -0.61377284 0.00000000 +# +# E+PT2 -225.68896469 0.00000000 +# E+rPT2 -225.47720859 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.405352330781902E-003 + E = -224.863435753443 + Variance = 2.39325825712200 +/- 0.000000000000000E+000 + PT norm = 0.587373202846685 +/- 0.000000000000000E+000 + PT2 = -0.825528935982279 +/- 0.000000000000000E+000 + rPT2 = -0.613772838714160 +/- 0.000000000000000E+000 + E+PT2 = -225.688964689425 +/- 0.000000000000000E+000 + E+rPT2 = -225.477208592157 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.507491884321 + Vee = 239.543301938062 + Vecp = 0.000000000000000E+000 + T = 224.596404621604 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6177 -226.23898107 + -0.6262 -226.25609036 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.758072 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.750310 s ] [ CPU TIME: 1213.591478 s ] <<<<< .. + +* Energy of state 1 -224.8730404324978 +* S^2 of state 1 0.5732551850415733E-04 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.758183 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.391700 s ] [ CPU TIME: 1269.470344 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + +.. >>>>> [ RES MEM : 1.758183 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.392150 s ] [ CPU TIME: 1269.527786 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8730404324978 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.329393480919008 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5848124726514441E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.87304043 +# PT2 -0.80652840 0.00000000 +# rPT2 -0.60668900 0.00000000 +# +# E+PT2 -225.67956883 0.00000000 +# E+rPT2 -225.47972943 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 5.732551850415733E-005 + E = -224.873040432498 + Variance = 2.37049736331696 +/- 0.000000000000000E+000 + PT norm = 0.573928114766134 +/- 0.000000000000000E+000 + PT2 = -0.806528395287368 +/- 0.000000000000000E+000 + rPT2 = -0.606688995292662 +/- 0.000000000000000E+000 + E+PT2 = -225.679568827785 +/- 0.000000000000000E+000 + E+rPT2 = -225.479729427790 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.492822605081 + Vee = 239.510808353527 + Vecp = 0.000000000000000E+000 + T = 224.604624247844 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6138 -225.69562398 + -0.6177 -225.86394667 + -0.6262 -226.06394395 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.766369 GB ] [ VIRT MEM : 13.495686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.735294 s ] [ CPU TIME: 1471.624202 s ] <<<<< .. + +* Energy of state 1 -224.8847261023924 +* S^2 of state 1 0.1545033533693779E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.766891 GB ] [ VIRT MEM : 13.495724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.784858 s ] [ CPU TIME: 1585.129136 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + +.. >>>>> [ RES MEM : 1.766891 GB ] [ VIRT MEM : 13.495724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.785250 s ] [ CPU TIME: 1585.182367 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8847261023924 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.314529475166367 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7643906582048034E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.88472610 +# PT2 -0.78411231 0.00000000 +# rPT2 -0.59649656 0.00000000 +# +# E+PT2 -225.66883841 0.00000000 +# E+rPT2 -225.48122266 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.545033533693779E-003 + E = -224.884726102392 + Variance = 2.33918770285010 +/- 0.000000000000000E+000 + PT norm = 0.560829274526898 +/- 0.000000000000000E+000 + PT2 = -0.784112312218133 +/- 0.000000000000000E+000 + rPT2 = -0.596496561721368 +/- 0.000000000000000E+000 + E+PT2 = -225.668838414611 +/- 0.000000000000000E+000 + E+rPT2 = -225.481222664114 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.550358219419 + Vee = 239.523946761664 + Vecp = 0.000000000000000E+000 + T = 224.637335784150 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6067 -225.56861203 + -0.6138 -225.61646777 + -0.6177 -225.70651164 + -0.6262 -225.86663096 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.769863 GB ] [ VIRT MEM : 13.653824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.902000 s ] [ CPU TIME: 1680.522418 s ] <<<<< .. + +* Energy of state 1 -224.8973527041288 +* S^2 of state 1 0.5323868469335306E-03 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.769928 GB ] [ VIRT MEM : 13.654007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.531320 s ] [ CPU TIME: 1736.088898 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 33 +* Number of unique alpha determinants 33 + +.. >>>>> [ RES MEM : 1.769928 GB ] [ VIRT MEM : 13.654007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.531862 s ] [ CPU TIME: 1736.142633 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8973527041288 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.298845864938130 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9571607230848660E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.89735270 +# PT2 -0.76074862 0.00000000 +# rPT2 -0.58571123 0.00000000 +# +# E+PT2 -225.65810132 0.00000000 +# E+rPT2 -225.48306394 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 5.323868469335306E-004 + E = -224.897352704129 + Variance = 2.30502801584004 +/- 0.000000000000000E+000 + PT norm = 0.546667965897152 +/- 0.000000000000000E+000 + PT2 = -0.760748615387923 +/- 0.000000000000000E+000 + rPT2 = -0.585711234815503 +/- 0.000000000000000E+000 + E+PT2 = -225.658101319517 +/- 0.000000000000000E+000 + E+rPT2 = -225.483063938944 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.574880874534 + Vee = 239.514624084329 + Vecp = 0.000000000000000E+000 + T = 224.658554514863 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5965 -225.58305677 + -0.6067 -225.57619107 + -0.6138 -225.59952644 + -0.6177 -225.65379869 + -0.6262 -225.76312308 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.774841 GB ] [ VIRT MEM : 13.831894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.146113 s ] [ CPU TIME: 1898.709223 s ] <<<<< .. + +* Energy of state 1 -224.9112711417043 +* S^2 of state 1 0.4801853624978781E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.774975 GB ] [ VIRT MEM : 13.831894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.312643 s ] [ CPU TIME: 2004.843041 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 66 +* Number of unique alpha determinants 67 + +.. >>>>> [ RES MEM : 1.774975 GB ] [ VIRT MEM : 13.831894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.313429 s ] [ CPU TIME: 2004.924716 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9112711417043 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.282971531433514 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1167493477758532 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.91127114 +# PT2 -0.73683603 0.00000000 +# rPT2 -0.57431986 0.00000000 +# +# E+PT2 -225.64810717 0.00000000 +# E+rPT2 -225.48559100 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 4.801853624978781E-003 + E = -224.911271141704 + Variance = 2.27137729591827 +/- 0.000000000000000E+000 + PT norm = 0.531950685151842 +/- 0.000000000000000E+000 + PT2 = -0.736836031726678 +/- 0.000000000000000E+000 + rPT2 = -0.574319861098853 +/- 0.000000000000000E+000 + E+PT2 = -225.648107173431 +/- 0.000000000000000E+000 + E+rPT2 = -225.485591002803 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.593187783182 + Vee = 239.502900822364 + Vecp = 0.000000000000000E+000 + T = 224.674666247902 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5857 -225.61299820 + -0.5965 -225.59876160 + -0.6067 -225.58902451 + -0.6138 -225.60022963 + -0.6177 -225.63519244 + -0.6262 -225.71104725 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.785538 GB ] [ VIRT MEM : 14.046906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.779127 s ] [ CPU TIME: 2152.977246 s ] <<<<< .. + +* Energy of state 1 -224.9295207201075 +* S^2 of state 1 0.1448769178669033E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.785549 GB ] [ VIRT MEM : 14.046906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.752093 s ] [ CPU TIME: 2243.513016 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 124 +* Number of unique alpha determinants 124 + +.. >>>>> [ RES MEM : 1.785549 GB ] [ VIRT MEM : 14.046906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.752675 s ] [ CPU TIME: 2243.593966 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9295207201075 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.265241510241698 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1440717979085546 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.92952072 +# PT2 -0.70781005 0.00000000 +# rPT2 -0.55942683 0.00000000 +# +# E+PT2 -225.63733077 0.00000000 +# E+rPT2 -225.48894755 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.448769178669033E-002 + E = -224.929520720107 + Variance = 2.22639304025728 +/- 0.000000000000000E+000 + PT norm = 0.515016029111423 +/- 0.000000000000000E+000 + PT2 = -0.707810052739938 +/- 0.000000000000000E+000 + rPT2 = -0.559426834331989 +/- 0.000000000000000E+000 + E+PT2 = -225.637330772847 +/- 0.000000000000000E+000 + E+rPT2 = -225.488947554439 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.571311290114 + Vee = 239.458759177388 + Vecp = 0.000000000000000E+000 + T = 224.678681821406 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5743 -225.61502972 + -0.5857 -225.61420846 + -0.5965 -225.60654729 + -0.6067 -225.59865909 + -0.6138 -225.60371626 + -0.6177 -225.62623954 + -0.6262 -225.67856167 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.802189 GB ] [ VIRT MEM : 14.587944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.214374 s ] [ CPU TIME: 2520.433357 s ] <<<<< .. + +* Energy of state 1 -224.9545587070376 +* S^2 of state 1 0.2353760961927403E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.802200 GB ] [ VIRT MEM : 14.587944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.354216 s ] [ CPU TIME: 2537.967878 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 205 +* Number of unique alpha determinants 204 + +.. >>>>> [ RES MEM : 1.802258 GB ] [ VIRT MEM : 14.587944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.355002 s ] [ CPU TIME: 2538.073571 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9545587070376 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.242409258821738 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1812041472738718 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.95455871 +# PT2 -0.66919965 0.00000000 +# rPT2 -0.53863060 0.00000000 +# +# E+PT2 -225.62375835 0.00000000 +# E+rPT2 -225.49318931 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.353760961927403E-002 + E = -224.954558707038 + Variance = 2.16323873712133 +/- 0.000000000000000E+000 + PT norm = 0.492350747761936 +/- 0.000000000000000E+000 + PT2 = -0.669199646437356 +/- 0.000000000000000E+000 + rPT2 = -0.538630601539467 +/- 0.000000000000000E+000 + E+PT2 = -225.623758353475 +/- 0.000000000000000E+000 + E+rPT2 = -225.493189308577 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.651879518127 + Vee = 239.472584016670 + Vecp = 0.000000000000000E+000 + T = 224.720387223207 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5594 -225.60305241 + -0.5743 -225.60760951 + -0.5857 -225.60929743 + -0.5965 -225.60645735 + -0.6067 -225.60192878 + -0.6138 -225.60451000 + -0.6177 -225.61892092 + =========== =================== + +* Number of unique alpha determinants 363 +* Number of unique beta determinants 364 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809231 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.878634 s ] [ CPU TIME: 2710.671212 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.937947 s ] [ CPU TIME: 2718.208818 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.939000 s ] [ CPU TIME: 2718.343136 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.939771 s ] [ CPU TIME: 2718.440361 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.941231 s ] [ CPU TIME: 2718.625795 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.809242 GB ] [ VIRT MEM : 14.619221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.941523 s ] [ CPU TIME: 2718.664861 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3847081214189529E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -224.9545587070 0.023538 0.173E-01 + 1 -224.9872418084 0.029182 0.217E-03 + 2 -224.9874169363 0.029607 0.411E-05 + 3 -224.9874211721 0.029724 0.862E-07 + 4 -224.9874212642 0.029723 0.136E-08 + 5 -224.9874212660 0.029723 0.306E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.810497 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.957993 s ] [ CPU TIME: 2720.768996 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.810497 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.958266 s ] [ CPU TIME: 2720.803945 s ] <<<<< .. + +* Energy of state 1 -224.9874212660495 +* S^2 of state 1 0.2972268545988435E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.810684 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.218358 s ] [ CPU TIME: 2753.429717 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.810684 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.269816 s ] [ CPU TIME: 2760.013269 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9874212660495 + +.. >>>>> [ RES MEM : 1.810692 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.308943 s ] [ CPU TIME: 2765.021531 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + +.. >>>>> [ RES MEM : 1.810692 GB ] [ VIRT MEM : 14.620277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.359465 s ] [ CPU TIME: 2771.485038 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3234620243310928E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.608606 0.349E-03 2.078936 0.875E-03 0.215495 0.135E-03 1.0730 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.215577084826630 + ------- + +.. >>>>> [ RES MEM : 1.825386 GB ] [ VIRT MEM : 14.664196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.979127 s ] [ CPU TIME: 2965.488588 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.825581 GB ] [ VIRT MEM : 14.664196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.051925 s ] [ CPU TIME: 2974.806696 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2292176642616857 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.98742127 +# PT2 -0.62157590 0.00010194 +# rPT2 -0.51134223 0.00008386 +# +# E+PT2 -225.60899716 0.00010194 +# E+rPT2 -225.49876350 0.00008386 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.972268545988435E-002 + E = -224.987421266049 + Variance = 2.08058118573944 +/- 3.727046143562371E-004 + PT norm = 0.464302794334290 +/- 3.555782504133392E-005 + PT2 = -0.621575898604874 +/- 1.019415614806483E-004 + rPT2 = -0.511342231079920 +/- 8.386268773336378E-005 + E+PT2 = -225.608997164654 +/- 1.019415614806483E-004 + E+rPT2 = -225.498763497129 +/- 8.386268773336378E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.644966819667 + Vee = 239.413779254699 + Vecp = 0.000000000000000E+000 + T = 224.739416727706 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5386 -225.60321525 + -0.5594 -225.60315076 + -0.5743 -225.60525283 + -0.5857 -225.60659971 + -0.5965 -225.60550246 + -0.6067 -225.60300060 + -0.6138 -225.60445200 + =========== =================== + +* Number of unique alpha determinants 642 +* Number of unique beta determinants 642 + +.. >>>>> [ RES MEM : 1.828781 GB ] [ VIRT MEM : 14.664196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.855329 s ] [ CPU TIME: 3106.247978 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7099192589521408E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -224.9874212660 0.029723 0.207E-01 + 1 -225.0291081735 0.035740 0.103E-02 + 2 -225.0294781501 0.034910 0.315E-04 + 3 -225.0295063363 0.035362 0.380E-06 + 4 -225.0295068730 0.035369 0.833E-08 + 5 -225.0295068853 0.035369 0.186E-09 + 6 -225.0295068855 0.035370 0.354E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.831989 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.925721 s ] [ CPU TIME: 3115.211191 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.831989 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.925980 s ] [ CPU TIME: 3115.246511 s ] <<<<< .. + +* Energy of state 1 -225.0295068855355 +* S^2 of state 1 0.3536969172796773E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.832150 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.521951 s ] [ CPU TIME: 3189.446986 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.832150 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.568006 s ] [ CPU TIME: 3195.338911 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0295068855355 + +.. >>>>> [ RES MEM : 1.832150 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.607170 s ] [ CPU TIME: 3200.350938 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + +.. >>>>> [ RES MEM : 1.832150 GB ] [ VIRT MEM : 14.665421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.655874 s ] [ CPU TIME: 3206.583573 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5690028220415115E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.592856 0.710E-03 1.970406 0.374E-02 0.184948 0.244E-03 1.9543 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.185008853421030 + ------- + +.. >>>>> [ RES MEM : 1.888439 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.125190 s ] [ CPU TIME: 3502.578134 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.888439 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.180328 s ] [ CPU TIME: 3509.666559 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2897603671584668 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.02950689 +# PT2 -0.56393013 0.00013358 +# rPT2 -0.47588685 0.00011272 +# +# E+PT2 -225.59343701 0.00013358 +# E+rPT2 -225.50539373 0.00011272 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.536969172796773E-002 + E = -225.029506885536 + Variance = 1.97499415286466 +/- 8.765086723173526E-004 + PT norm = 0.430126555121897 +/- 2.932563224980032E-005 + PT2 = -0.563930127627953 +/- 1.335783282717986E-004 + rPT2 = -0.475886847596058 +/- 1.127234854711576E-004 + E+PT2 = -225.593437013163 +/- 1.335783282717986E-004 + E+rPT2 = -225.505393733132 +/- 1.127234854711576E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.671942245718 + Vee = 239.359756511865 + Vecp = 0.000000000000000E+000 + T = 224.778329277105 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5113 -225.59438564 + -0.5386 -225.59786203 + -0.5594 -225.59932832 + -0.5743 -225.60118384 + -0.5857 -225.60254732 + -0.5965 -225.60244590 + -0.6067 -225.60131074 + =========== =================== + +* Number of unique alpha determinants 1074 +* Number of unique beta determinants 1074 + +.. >>>>> [ RES MEM : 1.889084 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.496863 s ] [ CPU TIME: 3629.517481 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1295254752039909E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.0295068855 0.035370 0.220E-01 + 1 -225.0798010094 0.037322 0.921E-03 + 2 -225.0802087016 0.036170 0.299E-04 + 3 -225.0802388438 0.036459 0.390E-06 + 4 -225.0802394312 0.036457 0.102E-07 + 5 -225.0802394479 0.036454 0.205E-09 + 6 -225.0802394483 0.036454 0.408E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.893238 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.541490 s ] [ CPU TIME: 3635.227741 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.893238 GB ] [ VIRT MEM : 14.696712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.541789 s ] [ CPU TIME: 3635.268488 s ] <<<<< .. + +* Energy of state 1 -225.0802394482666 +* S^2 of state 1 0.3645388103485851E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.893650 GB ] [ VIRT MEM : 14.696953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.453991 s ] [ CPU TIME: 3722.732681 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.893658 GB ] [ VIRT MEM : 14.696953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.499286 s ] [ CPU TIME: 3728.528173 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0802394482666 + +.. >>>>> [ RES MEM : 1.893974 GB ] [ VIRT MEM : 14.696953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.538330 s ] [ CPU TIME: 3733.524352 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + +.. >>>>> [ RES MEM : 1.893974 GB ] [ VIRT MEM : 14.696953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.582910 s ] [ CPU TIME: 3739.229416 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1060079947113991 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.580774 0.190E-02 1.844849 0.880E-02 0.154811 0.498E-03 3.4189 + 47 -225.581026 0.101E-03 1.845987 0.647E-03 0.154866 0.194E-04 4.4296 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.154877148130262 + ------- + +.. >>>>> [ RES MEM : 1.998459 GB ] [ VIRT MEM : 14.794849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.630467 s ] [ CPU TIME: 4357.661891 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.998459 GB ] [ VIRT MEM : 14.794849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.678602 s ] [ CPU TIME: 4363.823020 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3608812460203772 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.08023945 +# PT2 -0.50085407 0.00010072 +# rPT2 -0.43368601 0.00008721 +# +# E+PT2 -225.58109351 0.00010072 +# E+rPT2 -225.51392546 0.00008721 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.645388103485851E-002 + E = -225.080239448267 + Variance = 1.84642672796206 +/- 6.145299870238949E-004 + PT norm = 0.393544340742263 +/- 2.589013747495169E-005 + PT2 = -0.500854066729983 +/- 1.007207742580092E-004 + rPT2 = -0.433686013738225 +/- 8.721341003333160E-005 + E+PT2 = -225.581093514997 +/- 1.007207742580092E-004 + E+rPT2 = -225.513925462005 +/- 8.721341003333160E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.683952257923 + Vee = 239.284198984777 + Vecp = 0.000000000000000E+000 + T = 224.815164253667 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4759 -225.60160362 + -0.5113 -225.59860590 + -0.5386 -225.59909193 + -0.5594 -225.59961991 + -0.5743 -225.60062954 + -0.5857 -225.60150136 + -0.5965 -225.60154577 + =========== =================== + +* Number of unique alpha determinants 1768 +* Number of unique beta determinants 1769 + +.. >>>>> [ RES MEM : 2.000706 GB ] [ VIRT MEM : 14.794849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.465223 s ] [ CPU TIME: 4463.849541 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2377218753099442E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.0802394483 0.036454 0.232E-01 + 1 -225.1385545253 0.039293 0.120E-02 + 2 -225.1390943426 0.037941 0.324E-04 + 3 -225.1391339014 0.038174 0.415E-06 + 4 -225.1391346583 0.038173 0.117E-07 + 5 -225.1391346800 0.038171 0.240E-09 + 6 -225.1391346804 0.038171 0.462E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.008190 GB ] [ VIRT MEM : 14.804638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.679237 s ] [ CPU TIME: 4491.104434 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.005737 GB ] [ VIRT MEM : 14.799744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.679881 s ] [ CPU TIME: 4491.194363 s ] <<<<< .. + +* Energy of state 1 -225.1391346804311 +* S^2 of state 1 0.3817127979768055E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.006531 GB ] [ VIRT MEM : 14.800220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.100489 s ] [ CPU TIME: 4603.384462 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 95 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.006886 GB ] [ VIRT MEM : 14.800220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.146106 s ] [ CPU TIME: 4609.218340 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -225.1391346804311 + +.. >>>>> [ RES MEM : 2.002079 GB ] [ VIRT MEM : 14.794960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.187872 s ] [ CPU TIME: 4614.566690 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 95 + +.. >>>>> [ RES MEM : 2.002079 GB ] [ VIRT MEM : 14.794960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.234373 s ] [ CPU TIME: 4620.518062 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10667 +* Number of fragmented tasks 427 +* Number of threads for PT2 128 +* Memory (Gb) 0.2042893201112747 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.571661 0.348E-02 1.693106 0.161E-01 0.125111 0.912E-03 3.5053 + 24 -225.571802 0.272E-03 1.694052 0.140E-02 0.125100 0.666E-04 4.5095 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.125080017861369 + ------- + +.. >>>>> [ RES MEM : 2.243721 GB ] [ VIRT MEM : 15.026291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.450707 s ] [ CPU TIME: 5253.863747 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 95 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.243721 GB ] [ VIRT MEM : 15.026291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.496958 s ] [ CPU TIME: 5259.784060 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4413661042348538 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.13913468 +# PT2 -0.43258155 0.00026495 +# rPT2 -0.38448958 0.00023549 +# +# E+PT2 -225.57171623 0.00026495 +# E+rPT2 -225.52362426 0.00023549 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.817127979768055E-002 + E = -225.139134680431 + Variance = 1.69372365853907 +/- 1.437730416772478E-003 + PT norm = 0.353666534833831 +/- 8.800551401764039E-005 + PT2 = -0.432581547832835 +/- 2.649474132889823E-004 + rPT2 = -0.384489583820995 +/- 2.354920619713901E-004 + E+PT2 = -225.571716228264 +/- 2.649474132889823E-004 + E+rPT2 = -225.523624264252 +/- 2.354920619713901E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.704188797292 + Vee = 239.200833960194 + Vecp = 0.000000000000000E+000 + T = 224.859870585455 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4337 -225.59942424 + -0.4759 -225.60032699 + -0.5113 -225.59922488 + -0.5386 -225.59935537 + -0.5594 -225.59961872 + -0.5743 -225.60022887 + -0.5857 -225.60080883 + =========== =================== + +* Number of unique alpha determinants 2996 +* Number of unique beta determinants 2995 + +.. >>>>> [ RES MEM : 2.244633 GB ] [ VIRT MEM : 15.026291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.852696 s ] [ CPU TIME: 5305.151363 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4455589130520821E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.1391346804 0.038171 0.237E-01 + 1 -225.2045063216 0.038820 0.110E-02 + 2 -225.2051172248 0.037599 0.337E-04 + 3 -225.2051614316 0.037759 0.475E-06 + 4 -225.2051623539 0.037745 0.148E-07 + 5 -225.2051623824 0.037739 0.384E-09 + 6 -225.2051623832 0.037739 0.918E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.259331 GB ] [ VIRT MEM : 15.052677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.013731 s ] [ CPU TIME: 5325.759798 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.252029 GB ] [ VIRT MEM : 15.037037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.015069 s ] [ CPU TIME: 5325.933370 s ] <<<<< .. + +* Energy of state 1 -225.2051623831590 +* S^2 of state 1 0.3773941192277966E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.243801 GB ] [ VIRT MEM : 15.031155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.014731 s ] [ CPU TIME: 5428.275171 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.243801 GB ] [ VIRT MEM : 15.031155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.064922 s ] [ CPU TIME: 5434.695726 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -225.2051623831590 + +.. >>>>> [ RES MEM : 2.245758 GB ] [ VIRT MEM : 15.032211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.107979 s ] [ CPU TIME: 5440.208059 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.242046 GB ] [ VIRT MEM : 15.028477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.154037 s ] [ CPU TIME: 5446.102950 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21748 +* Number of fragmented tasks 634 +* Number of threads for PT2 128 +* Memory (Gb) 0.4007848486304283 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.566864 0.379E-03 1.517096 0.331E-02 0.096803 0.322E-04 4.4879 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.697269043294796E-002 + ------- + +.. >>>>> [ RES MEM : 2.715580 GB ] [ VIRT MEM : 15.495792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.638831 s ] [ CPU TIME: 6110.867341 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.715618 GB ] [ VIRT MEM : 15.495792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.706037 s ] [ CPU TIME: 6119.469378 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5284283889852569 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.20516238 +# PT2 -0.36201861 0.00048145 +# rPT2 -0.33001606 0.00043889 +# +# E+PT2 -225.56718099 0.00048145 +# E+rPT2 -225.53517845 0.00043889 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.773941192277966E-002 + E = -225.205162383159 + Variance = 1.51785667191221 +/- 2.582353569977380E-003 + PT norm = 0.311404384093975 +/- 1.868690776411932E-004 + PT2 = -0.362018607296256 +/- 4.814482611358586E-004 + rPT2 = -0.330016061888812 +/- 4.388881011667145E-004 + E+PT2 = -225.567180990455 +/- 4.814482611358586E-004 + E+rPT2 = -225.535178445048 +/- 4.388881011667145E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.700048832306 + Vee = 239.095887287054 + Vecp = 0.000000000000000E+000 + T = 224.894649590880 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3845 -225.60517695 + -0.4337 -225.60275327 + -0.4759 -225.60219692 + -0.5113 -225.60115900 + -0.5386 -225.60090653 + -0.5594 -225.60086742 + -0.5743 -225.60113087 + =========== =================== + +* Number of unique alpha determinants 5346 +* Number of unique beta determinants 5347 + +.. >>>>> [ RES MEM : 2.718353 GB ] [ VIRT MEM : 15.495792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.456880 s ] [ CPU TIME: 6215.066677 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8558265864849091E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.2051623832 0.037739 0.226E-01 + 1 -225.2748011368 0.034715 0.999E-03 + 2 -225.2754299473 0.033623 0.360E-04 + 3 -225.2754776099 0.033687 0.707E-06 + 4 -225.2754789856 0.033667 0.200E-07 + 5 -225.2754790255 0.033663 0.526E-09 + 6 -225.2754790266 0.033662 0.131E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.746071 GB ] [ VIRT MEM : 15.549515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.953196 s ] [ CPU TIME: 6278.525692 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.731499 GB ] [ VIRT MEM : 15.517281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.955417 s ] [ CPU TIME: 6278.815220 s ] <<<<< .. + +* Energy of state 1 -225.2754790266232 +* S^2 of state 1 0.3366234984319653E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.734272 GB ] [ VIRT MEM : 15.519188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.032472 s ] [ CPU TIME: 6381.681000 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.734272 GB ] [ VIRT MEM : 15.519188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.080312 s ] [ CPU TIME: 6387.803679 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -225.2754790266232 + +.. >>>>> [ RES MEM : 2.735188 GB ] [ VIRT MEM : 15.519188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.125342 s ] [ CPU TIME: 6393.565925 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.735188 GB ] [ VIRT MEM : 15.519188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.170745 s ] [ CPU TIME: 6399.377548 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 57213 +* Number of fragmented tasks 13496 +* Number of threads for PT2 128 +* Memory (Gb) 0.7937756076455116 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.565669 0.185E-02 1.312723 0.820E-02 0.071642 0.531E-03 5.7318 + 17 -225.567051 0.514E-03 1.318197 0.276E-02 0.071953 0.141E-03 6.7469 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.190299166097758E-002 + ------- + +.. >>>>> [ RES MEM : 3.265640 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.171434 s ] [ CPU TIME: 7367.543435 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.265640 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.218866 s ] [ CPU TIME: 7373.614001 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6182140899275834 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.27547903 +# PT2 -0.29134654 0.00053506 +# rPT2 -0.27180309 0.00049916 +# +# E+PT2 -225.56682557 0.00053506 +# E+rPT2 -225.54728211 0.00049916 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.366234984319653E-002 + E = -225.275479026623 + Variance = 1.31708846955760 +/- 2.832453609317657E-003 + PT norm = 0.268147332004213 +/- 2.649014653367950E-004 + PT2 = -0.291346542462859 +/- 5.350558428243734E-004 + rPT2 = -0.271803087340395 +/- 4.991644271794340E-004 + E+PT2 = -225.566825569086 +/- 5.350558428243734E-004 + E+rPT2 = -225.547282113964 +/- 4.991644271794340E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.727257104204 + Vee = 239.003095875931 + Vecp = 0.000000000000000E+000 + T = 224.944332630437 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3300 -225.60379554 + -0.3845 -225.60437720 + -0.4337 -225.60339973 + -0.4759 -225.60293965 + -0.5113 -225.60218831 + -0.5386 -225.60189114 + -0.5594 -225.60176268 + =========== =================== + +* Number of unique alpha determinants 10002 +* Number of unique beta determinants 9999 + +.. >>>>> [ RES MEM : 3.272705 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.982670 s ] [ CPU TIME: 7471.022644 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1673894934356213 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.2754790266 0.033662 0.202E-01 + 1 -225.3449248658 0.026647 0.893E-03 + 2 -225.3455574649 0.025728 0.337E-04 + 3 -225.3456090491 0.025734 0.552E-06 + 4 -225.3456102492 0.025708 0.176E-07 + 5 -225.3456102875 0.025702 0.571E-09 + 6 -225.3456102887 0.025701 0.174E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.341305 GB ] [ VIRT MEM : 16.146530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.462173 s ] [ CPU TIME: 7660.159490 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.312160 GB ] [ VIRT MEM : 16.082069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.466361 s ] [ CPU TIME: 7660.700609 s ] <<<<< .. + +* Energy of state 1 -225.3456102887367 +* S^2 of state 1 0.2570108851882373E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.270889 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.559205 s ] [ CPU TIME: 7740.423961 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.273754 GB ] [ VIRT MEM : 16.039097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.614385 s ] [ CPU TIME: 7747.490460 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -225.3456102887367 + +.. >>>>> [ RES MEM : 3.287613 GB ] [ VIRT MEM : 16.052620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.668198 s ] [ CPU TIME: 7754.376037 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.287613 GB ] [ VIRT MEM : 16.052620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.714718 s ] [ CPU TIME: 7760.333697 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 134816 +* Number of fragmented tasks 22608 +* Number of threads for PT2 128 +* Memory (Gb) 1.579757125675678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.569464 0.185E-02 1.091069 0.100E-01 0.050774 0.400E-03 6.1637 + 4 -225.571054 0.214E-02 1.100560 0.124E-01 0.051102 0.449E-03 7.2895 + 5 -225.570610 0.160E-02 1.098832 0.913E-02 0.050981 0.356E-03 8.8678 + 6 -225.570677 0.129E-02 1.099231 0.737E-02 0.051005 0.288E-03 10.5860 + 7 -225.571012 0.114E-02 1.102431 0.702E-02 0.051028 0.242E-03 11.9273 + 8 -225.571165 0.915E-03 1.103870 0.565E-02 0.051065 0.202E-03 13.4882 + 9 -225.570532 0.103E-02 1.100573 0.624E-02 0.050934 0.211E-03 15.4465 + 11 -225.570462 0.827E-03 1.102478 0.527E-02 0.050861 0.180E-03 17.1542 + 12 -225.570247 0.720E-03 1.102215 0.456E-02 0.050790 0.164E-03 18.5779 + 13 -225.569919 0.741E-03 1.100011 0.475E-02 0.050736 0.160E-03 20.0103 + 14 -225.569828 0.691E-03 1.099801 0.440E-02 0.050703 0.152E-03 21.4650 + 15 -225.570021 0.672E-03 1.100120 0.410E-02 0.050762 0.153E-03 22.8118 + 17 -225.569770 0.651E-03 1.099910 0.428E-02 0.050680 0.146E-03 23.8326 + 18 -225.569817 0.615E-03 1.100805 0.413E-02 0.050655 0.140E-03 25.3389 + 19 -225.569875 0.596E-03 1.101635 0.404E-02 0.050649 0.135E-03 26.7885 + 20 -225.569728 0.584E-03 1.100811 0.392E-02 0.050614 0.133E-03 28.4035 + 22 -225.569770 0.575E-03 1.102544 0.409E-02 0.050560 0.131E-03 30.1401 + 24 -225.570000 0.554E-03 1.104056 0.389E-02 0.050597 0.125E-03 32.2709 + 26 -225.570054 0.550E-03 1.103999 0.372E-02 0.050611 0.119E-03 33.8967 + 27 -225.570088 0.530E-03 1.104303 0.359E-02 0.050618 0.114E-03 35.3774 + 28 -225.570120 0.512E-03 1.104591 0.347E-02 0.050621 0.110E-03 36.6374 + 29 -225.570304 0.527E-03 1.105961 0.362E-02 0.050644 0.109E-03 38.1697 + 30 -225.570278 0.510E-03 1.105855 0.350E-02 0.050638 0.105E-03 39.5579 + 31 -225.570414 0.512E-03 1.106590 0.346E-02 0.050666 0.106E-03 40.5848 + 32 -225.570417 0.514E-03 1.106513 0.337E-02 0.050672 0.110E-03 41.8520 + 34 -225.570451 0.487E-03 1.106668 0.318E-02 0.050679 0.108E-03 44.3054 + 35 -225.570349 0.483E-03 1.105914 0.318E-02 0.050662 0.106E-03 45.3508 + 36 -225.570468 0.485E-03 1.106487 0.314E-02 0.050691 0.107E-03 46.5080 + 38 -225.570331 0.479E-03 1.105341 0.310E-02 0.050675 0.104E-03 48.0764 + 40 -225.570174 0.431E-03 1.104326 0.290E-02 0.050649 0.898E-04 50.5200 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.064876003306427E-002 + ------- + +.. >>>>> [ RES MEM : 4.483791 GB ] [ VIRT MEM : 17.275883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.775418 s ] [ CPU TIME: 14342.307733 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.483791 GB ] [ VIRT MEM : 17.275883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.844958 s ] [ CPU TIME: 14351.207867 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7047781646785841 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.34561029 +# PT2 -0.22456375 0.00043129 +# rPT2 -0.21373817 0.00041050 +# +# E+PT2 -225.57017404 0.00043129 +# E+rPT2 -225.55934846 0.00041050 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.570108851882373E-002 + E = -225.345610288737 + Variance = 1.10432631001707 +/- 2.898811785760181E-003 + PT norm = 0.225052793879712 +/- 1.994099928880718E-004 + PT2 = -0.224563746430199 +/- 4.312863186493804E-004 + rPT2 = -0.213738172996209 +/- 4.104952435634223E-004 + E+PT2 = -225.570174035167 +/- 4.312863186493804E-004 + E+rPT2 = -225.559348461733 +/- 4.104952435634223E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.781189818237 + Vee = 238.924074792946 + Vecp = 0.000000000000000E+000 + T = 225.007155165342 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2718 -225.60376494 + -0.3300 -225.60377808 + -0.3845 -225.60408158 + -0.4337 -225.60359656 + -0.4759 -225.60328247 + -0.5113 -225.60275812 + -0.5386 -225.60250117 + =========== =================== + +* Number of unique alpha determinants 20077 +* Number of unique beta determinants 20074 + +.. >>>>> [ RES MEM : 4.483974 GB ] [ VIRT MEM : 17.257393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.762023 s ] [ CPU TIME: 14568.735473 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3350185975432396 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.3456102887 0.025701 0.161E-01 + 1 -225.4067886016 0.015465 0.631E-03 + 2 -225.4073009679 0.014901 0.342E-04 + 3 -225.4073551606 0.014864 0.542E-06 + 4 -225.4073564710 0.014841 0.195E-07 + 5 -225.4073565163 0.014836 0.633E-09 + 6 -225.4073565178 0.014835 0.206E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.469032 GB ] [ VIRT MEM : 17.325108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.612001 s ] [ CPU TIME: 15280.634139 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.332279 GB ] [ VIRT MEM : 17.110252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.627155 s ] [ CPU TIME: 15282.589301 s ] <<<<< .. + +* Energy of state 1 -225.4073565178238 +* S^2 of state 1 0.1483527369073733E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.330227 GB ] [ VIRT MEM : 17.110252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.573606 s ] [ CPU TIME: 15407.368155 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.332500 GB ] [ VIRT MEM : 17.110252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.645918 s ] [ CPU TIME: 15416.623790 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -225.4073565178238 + +.. >>>>> [ RES MEM : 4.339123 GB ] [ VIRT MEM : 17.112194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.715728 s ] [ CPU TIME: 15425.559445 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.339123 GB ] [ VIRT MEM : 17.112194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.762127 s ] [ CPU TIME: 15431.495807 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 289474 +* Number of fragmented tasks 34767 +* Number of threads for PT2 128 +* Memory (Gb) 3.151720161736011 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.573862 0.282E-02 0.894589 0.165E-01 0.034204 0.505E-03 6.7210 + 10 -225.575518 0.122E-02 0.901804 0.680E-02 0.034522 0.229E-03 7.9323 + 12 -225.575412 0.101E-02 0.901081 0.560E-02 0.034485 0.193E-03 9.2271 + 14 -225.575666 0.880E-03 0.901914 0.484E-02 0.034550 0.171E-03 10.3136 + 17 -225.575870 0.729E-03 0.903413 0.427E-02 0.034586 0.138E-03 11.7228 + 19 -225.575779 0.655E-03 0.904183 0.384E-02 0.034520 0.133E-03 12.9508 + 20 -225.575631 0.638E-03 0.902854 0.388E-02 0.034508 0.127E-03 13.9941 + 24 -225.575238 0.564E-03 0.901758 0.346E-02 0.034378 0.113E-03 15.7351 + 27 -225.575371 0.539E-03 0.902839 0.329E-02 0.034399 0.110E-03 17.1021 + 29 -225.575570 0.520E-03 0.903521 0.309E-02 0.034456 0.111E-03 18.5257 + 31 -225.575738 0.518E-03 0.904015 0.307E-02 0.034505 0.112E-03 19.6613 + 33 -225.575718 0.475E-03 0.903596 0.278E-02 0.034515 0.103E-03 20.7857 + 34 -225.575644 0.467E-03 0.903402 0.271E-02 0.034498 0.101E-03 21.8510 + 38 -225.575531 0.425E-03 0.902250 0.253E-02 0.034489 0.939E-04 22.9097 + 40 -225.575820 0.411E-03 0.903753 0.240E-02 0.034555 0.916E-04 24.0210 + 41 -225.575731 0.411E-03 0.903104 0.243E-02 0.034542 0.902E-04 25.3339 + 45 -225.575591 0.392E-03 0.902275 0.237E-02 0.034518 0.850E-04 26.7216 + 48 -225.575726 0.380E-03 0.902851 0.223E-02 0.034555 0.842E-04 28.2800 + 50 -225.575692 0.366E-03 0.902491 0.216E-02 0.034556 0.809E-04 29.5781 + 54 -225.575596 0.373E-03 0.901864 0.213E-02 0.034540 0.813E-04 31.2893 + 60 -225.575717 0.320E-03 0.902150 0.186E-02 0.034579 0.704E-04 32.7067 + 62 -225.575670 0.315E-03 0.901823 0.185E-02 0.034576 0.687E-04 33.7740 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.459138447626857E-002 + ------- + +.. >>>>> [ RES MEM : 5.109657 GB ] [ VIRT MEM : 18.282829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.628835 s ] [ CPU TIME: 19890.097117 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.109657 GB ] [ VIRT MEM : 18.282829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.699022 s ] [ CPU TIME: 19899.080480 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7784886446753715 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.40735652 +# PT2 -0.16838696 0.00031822 +# rPT2 -0.16275697 0.00030758 +# +# E+PT2 -225.57574348 0.00031822 +# E+rPT2 -225.57011349 0.00030758 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.483527369073733E-002 + E = -225.407356517824 + Variance = 0.902186171684264 +/- 1.852109697283054E-003 + PT norm = 0.185987592264292 +/- 1.863733892201502E-004 + PT2 = -0.168386957807161 +/- 3.182199560602269E-004 + rPT2 = -0.162756968919089 +/- 3.075803267212749E-004 + E+PT2 = -225.575743475631 +/- 3.182199560602269E-004 + E+rPT2 = -225.570113486743 +/- 3.075803267212749E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.846242867609 + Vee = 238.870851383292 + Vecp = 0.000000000000000E+000 + T = 225.063685395281 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2137 -225.60448072 + -0.2718 -225.60415240 + -0.3300 -225.60403252 + -0.3845 -225.60415017 + -0.4337 -225.60383279 + -0.4759 -225.60359281 + -0.5113 -225.60320324 + =========== =================== + +* Number of unique alpha determinants 43061 +* Number of unique beta determinants 43057 + +.. >>>>> [ RES MEM : 3.848904 GB ] [ VIRT MEM : 16.606453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.171689 s ] [ CPU TIME: 20265.551364 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6851522848010063 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4073565178 0.014835 0.102E-01 + 1 -225.4492028593 0.004823 0.263E-03 + 2 -225.4495078079 0.004614 0.205E-04 + 3 -225.4495326789 0.004587 0.615E-06 + 4 -225.4495340308 0.004579 0.289E-07 + 5 -225.4495340879 0.004578 0.121E-08 + 6 -225.4495340904 0.004578 0.434E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.117496 GB ] [ VIRT MEM : 17.036140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.328328 s ] [ CPU TIME: 21506.901876 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.844036 GB ] [ VIRT MEM : 16.606441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.350408 s ] [ CPU TIME: 21509.727816 s ] <<<<< .. + +* Energy of state 1 -225.4495340903991 +* S^2 of state 1 0.4577572512467591E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.842083 GB ] [ VIRT MEM : 16.606441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.344552 s ] [ CPU TIME: 21672.868646 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.842083 GB ] [ VIRT MEM : 16.606441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.500114 s ] [ CPU TIME: 21683.904315 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -225.4495340903991 + +.. >>>>> [ RES MEM : 3.898186 GB ] [ VIRT MEM : 16.657253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.615233 s ] [ CPU TIME: 21698.640314 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.898186 GB ] [ VIRT MEM : 16.657253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.662335 s ] [ CPU TIME: 21704.672103 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* Number of tasks 567980 +* Number of fragmented tasks 46601 +* Number of threads for PT2 128 +* Memory (Gb) 6.295646095722914 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.582661 0.174E-02 0.774938 0.108E-01 0.024950 0.370E-03 7.5131 + 5 -225.582250 0.883E-03 0.766809 0.755E-02 0.025083 0.200E-03 9.2131 + 6 -225.583160 0.119E-02 0.768542 0.634E-02 0.025379 0.352E-03 10.8665 + 7 -225.583012 0.101E-02 0.768711 0.532E-02 0.025323 0.300E-03 12.8051 + 8 -225.582580 0.909E-03 0.765016 0.493E-02 0.025297 0.253E-03 14.0426 + 9 -225.582943 0.882E-03 0.767062 0.482E-02 0.025368 0.234E-03 15.7300 + 11 -225.582846 0.890E-03 0.765131 0.504E-02 0.025385 0.215E-03 17.5429 + 12 -225.582934 0.747E-03 0.766885 0.456E-02 0.025358 0.183E-03 19.2732 + 13 -225.583084 0.703E-03 0.767923 0.432E-02 0.025371 0.168E-03 20.5265 + 14 -225.582872 0.685E-03 0.767818 0.400E-02 0.025293 0.175E-03 22.2148 + 15 -225.582893 0.637E-03 0.767729 0.372E-02 0.025303 0.163E-03 23.4349 + 17 -225.583088 0.604E-03 0.770217 0.393E-02 0.025309 0.146E-03 24.8533 + 18 -225.582900 0.600E-03 0.769274 0.382E-02 0.025274 0.142E-03 27.7081 + 20 -225.582639 0.572E-03 0.767876 0.363E-02 0.025215 0.133E-03 29.4503 + 22 -225.582484 0.546E-03 0.767895 0.333E-02 0.025158 0.134E-03 31.0554 + 23 -225.582298 0.628E-03 0.766875 0.354E-02 0.025119 0.154E-03 32.6373 + 24 -225.582284 0.601E-03 0.767073 0.339E-02 0.025109 0.148E-03 33.6381 + 25 -225.582143 0.594E-03 0.766069 0.341E-02 0.025089 0.143E-03 34.7375 + 27 -225.582183 0.554E-03 0.766020 0.322E-02 0.025102 0.133E-03 37.1554 + 28 -225.582021 0.558E-03 0.765143 0.323E-02 0.025064 0.134E-03 38.8533 + 29 -225.581792 0.586E-03 0.763030 0.377E-02 0.025043 0.131E-03 39.8999 + 30 -225.581731 0.569E-03 0.762568 0.367E-02 0.025034 0.126E-03 41.5723 + 31 -225.581746 0.551E-03 0.762710 0.355E-02 0.025029 0.122E-03 42.7887 + 33 -225.581479 0.552E-03 0.761382 0.348E-02 0.024969 0.123E-03 44.9270 + 34 -225.581382 0.544E-03 0.761260 0.338E-02 0.024935 0.124E-03 46.7204 + 36 -225.581270 0.496E-03 0.761038 0.321E-02 0.024900 0.111E-03 48.6912 + 38 -225.581240 0.470E-03 0.760915 0.304E-02 0.024891 0.106E-03 49.9284 + 40 -225.581219 0.448E-03 0.760308 0.292E-02 0.024898 0.100E-03 51.5192 + 41 -225.581184 0.438E-03 0.760223 0.285E-02 0.024887 0.986E-04 52.9015 + 42 -225.581065 0.444E-03 0.759797 0.282E-02 0.024858 0.101E-03 54.3482 + 43 -225.581000 0.438E-03 0.759551 0.276E-02 0.024844 0.993E-04 55.8655 + 45 -225.581075 0.396E-03 0.759626 0.259E-02 0.024869 0.836E-04 56.9896 + 47 -225.581012 0.382E-03 0.759012 0.254E-02 0.024860 0.802E-04 58.3394 + 48 -225.580934 0.382E-03 0.758414 0.256E-02 0.024851 0.790E-04 59.3864 + 50 -225.580819 0.376E-03 0.757683 0.251E-02 0.024836 0.767E-04 61.2779 + 52 -225.580941 0.375E-03 0.758664 0.257E-02 0.024848 0.744E-04 63.2027 + 53 -225.580910 0.369E-03 0.758549 0.252E-02 0.024841 0.734E-04 64.4752 + 54 -225.580896 0.363E-03 0.758431 0.248E-02 0.024841 0.720E-04 66.4781 + 58 -225.580797 0.340E-03 0.758221 0.234E-02 0.024817 0.642E-04 68.1380 + 62 -225.580734 0.323E-03 0.758091 0.221E-02 0.024800 0.611E-04 70.0510 + 63 -225.580721 0.318E-03 0.758067 0.217E-02 0.024796 0.603E-04 71.6788 + 68 -225.580604 0.288E-03 0.756922 0.205E-02 0.024788 0.520E-04 72.8051 + 69 -225.580532 0.293E-03 0.756494 0.206E-02 0.024774 0.529E-04 74.0405 + 71 -225.580491 0.289E-03 0.756340 0.201E-02 0.024764 0.529E-04 76.1106 + 74 -225.580455 0.279E-03 0.756213 0.194E-02 0.024757 0.510E-04 77.6585 + 76 -225.580451 0.272E-03 0.756160 0.190E-02 0.024756 0.498E-04 78.9833 + 78 -225.580421 0.266E-03 0.755941 0.186E-02 0.024752 0.486E-04 80.6569 + 80 -225.580430 0.259E-03 0.755974 0.181E-02 0.024751 0.475E-04 81.8926 + 82 -225.580462 0.250E-03 0.756214 0.170E-02 0.024758 0.483E-04 83.5550 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.476385327382260E-002 + ------- + +.. >>>>> [ RES MEM : 3.842331 GB ] [ VIRT MEM : 16.730663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 291.043128 s ] [ CPU TIME: 32537.540747 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.842331 GB ] [ VIRT MEM : 16.730663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 291.114488 s ] [ CPU TIME: 32546.677156 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8277589861639250 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.44953409 +# PT2 -0.13096350 0.00024908 +# rPT2 -0.12779871 0.00024306 +# +# E+PT2 -225.58049759 0.00024908 +# E+rPT2 -225.57733280 0.00024306 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.577572512467591E-003 + E = -225.449534090399 + Variance = 0.756410408741508 +/- 1.691617967579838E-003 + PT norm = 0.157365349660663 +/- 1.528057607395410E-004 + PT2 = -0.130963503008639 +/- 2.490785194440812E-004 + rPT2 = -0.127798714396735 +/- 2.430594313493277E-004 + E+PT2 = -225.580497593408 +/- 2.490785194440812E-004 + E+rPT2 = -225.577332804796 +/- 2.430594313493277E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.912469671887 + Vee = 238.850662901268 + Vecp = 0.000000000000000E+000 + T = 225.107923109007 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1628 -225.60372484 + -0.2137 -225.60413218 + -0.2718 -225.60406333 + -0.3300 -225.60400930 + -0.3845 -225.60409398 + -0.4337 -225.60388017 + -0.4759 -225.60370231 + =========== =================== + +* Number of unique alpha determinants 83652 +* Number of unique beta determinants 83659 + +.. >>>>> [ RES MEM : 3.691280 GB ] [ VIRT MEM : 16.383106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 296.846154 s ] [ CPU TIME: 33140.091971 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.357232883572578 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4495340904 0.004578 0.406E-02 + 1 -225.4661617530 0.001444 0.145E-03 + 2 -225.4664019764 0.001434 0.948E-05 + 3 -225.4664245888 0.001476 0.829E-06 + 4 -225.4664264529 0.001484 0.567E-07 + 5 -225.4664265789 0.001484 0.332E-08 + 6 -225.4664265866 0.001484 0.253E-09 + 7 -225.4664265871 0.001484 0.168E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.347977 GB ] [ VIRT MEM : 17.325489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 320.051010 s ] [ CPU TIME: 35974.741014 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.771770 GB ] [ VIRT MEM : 16.466103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 320.111894 s ] [ CPU TIME: 35982.531702 s ] <<<<< .. + +* Energy of state 1 -225.4664265871252 +* S^2 of state 1 0.1484329722681790E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.755253 GB ] [ VIRT MEM : 16.461479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.280363 s ] [ CPU TIME: 36122.683647 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.627708 GB ] [ VIRT MEM : 16.314838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.526553 s ] [ CPU TIME: 36154.193779 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -225.4664265871252 + +.. >>>>> [ RES MEM : 3.708603 GB ] [ VIRT MEM : 16.385555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.734709 s ] [ CPU TIME: 36180.837926 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.708603 GB ] [ VIRT MEM : 16.385555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.783241 s ] [ CPU TIME: 36187.047422 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 +* Number of tasks 1131186 +* Number of fragmented tasks 51860 +* Number of threads for PT2 128 +* Memory (Gb) 12.58356455758214 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.582448 0.211E-02 0.688281 0.148E-01 0.021127 0.353E-03 19.8798 + 4 -225.582731 0.145E-02 0.693566 0.115E-01 0.021090 0.240E-03 25.4976 + 5 -225.582454 0.116E-02 0.696244 0.971E-02 0.020935 0.238E-03 31.1680 + 6 -225.582341 0.939E-03 0.696751 0.784E-02 0.020872 0.202E-03 36.0459 + 7 -225.582445 0.794E-03 0.695964 0.661E-02 0.020920 0.177E-03 41.1667 + 8 -225.583456 0.112E-02 0.702489 0.787E-02 0.021085 0.216E-03 49.2289 + 9 -225.584587 0.153E-02 0.710648 0.109E-01 0.021249 0.254E-03 53.5043 + 10 -225.585175 0.158E-02 0.713052 0.105E-01 0.021385 0.277E-03 54.6673 + 11 -225.584890 0.145E-02 0.711475 0.960E-02 0.021329 0.256E-03 59.5771 + 12 -225.584666 0.134E-02 0.710354 0.882E-02 0.021279 0.239E-03 65.7572 + 13 -225.584491 0.125E-02 0.710869 0.811E-02 0.021199 0.234E-03 69.7566 + 14 -225.584081 0.123E-02 0.708594 0.785E-02 0.021123 0.230E-03 74.5841 + 15 -225.583868 0.110E-02 0.707789 0.711E-02 0.021066 0.206E-03 79.5699 + 17 -225.584045 0.121E-02 0.709925 0.789E-02 0.021071 0.217E-03 82.5727 + 18 -225.584032 0.114E-02 0.710079 0.743E-02 0.021064 0.205E-03 86.1899 + 19 -225.583817 0.110E-02 0.708383 0.723E-02 0.021040 0.195E-03 93.1531 + 20 -225.583863 0.104E-02 0.708027 0.687E-02 0.021067 0.187E-03 97.9521 + 22 -225.583941 0.896E-03 0.708752 0.596E-02 0.021075 0.161E-03 104.4959 + 23 -225.583946 0.856E-03 0.708567 0.569E-02 0.021081 0.154E-03 107.0475 + 24 -225.583865 0.823E-03 0.707747 0.551E-02 0.021081 0.147E-03 108.4001 + 25 -225.583995 0.800E-03 0.708894 0.541E-02 0.021092 0.142E-03 114.8509 + 26 -225.583875 0.778E-03 0.708114 0.525E-02 0.021071 0.138E-03 117.5988 + 27 -225.583937 0.751E-03 0.708042 0.505E-02 0.021094 0.134E-03 119.7923 + 28 -225.583803 0.735E-03 0.707225 0.494E-02 0.021072 0.131E-03 125.3425 + 29 -225.583804 0.709E-03 0.707053 0.476E-02 0.021070 0.127E-03 129.4296 + 30 -225.583792 0.685E-03 0.706626 0.462E-02 0.021076 0.123E-03 134.8060 + 31 -225.583734 0.665E-03 0.706274 0.448E-02 0.021071 0.119E-03 138.7513 + 32 -225.583677 0.614E-03 0.705877 0.420E-02 0.021068 0.110E-03 142.8292 + 33 -225.583638 0.596E-03 0.705982 0.407E-02 0.021052 0.108E-03 144.5962 + 34 -225.583604 0.579E-03 0.705637 0.396E-02 0.021046 0.105E-03 150.4765 + 35 -225.583489 0.574E-03 0.705092 0.389E-02 0.021019 0.105E-03 156.9246 + 36 -225.583417 0.562E-03 0.704312 0.386E-02 0.021016 0.103E-03 159.1460 + 37 -225.583502 0.553E-03 0.704824 0.379E-02 0.021028 0.100E-03 160.9814 + 38 -225.583607 0.549E-03 0.704977 0.369E-02 0.021059 0.103E-03 163.5763 + 39 -225.583456 0.556E-03 0.703808 0.378E-02 0.021036 0.103E-03 165.5421 + 40 -225.583358 0.551E-03 0.703531 0.369E-02 0.021008 0.104E-03 170.1663 + 41 -225.583272 0.544E-03 0.703113 0.363E-02 0.020992 0.103E-03 173.6512 + 42 -225.583301 0.531E-03 0.703417 0.355E-02 0.020992 0.100E-03 180.0883 + 43 -225.583238 0.522E-03 0.702907 0.350E-02 0.020987 0.978E-04 183.4439 + 44 -225.583252 0.453E-03 0.702938 0.312E-02 0.020988 0.873E-04 184.6088 + 45 -225.583253 0.442E-03 0.702834 0.305E-02 0.020994 0.855E-04 188.2365 + 46 -225.583182 0.438E-03 0.702298 0.303E-02 0.020984 0.841E-04 190.5622 + 47 -225.583167 0.429E-03 0.702115 0.297E-02 0.020985 0.823E-04 194.0593 + 48 -225.583204 0.422E-03 0.702298 0.291E-02 0.020992 0.809E-04 198.1145 + 49 -225.583008 0.457E-03 0.701204 0.306E-02 0.020955 0.874E-04 200.0354 + 50 -225.583070 0.452E-03 0.701695 0.303E-02 0.020963 0.860E-04 204.2370 + 51 -225.583079 0.443E-03 0.701783 0.297E-02 0.020964 0.843E-04 208.4364 + 52 -225.583145 0.440E-03 0.702238 0.295E-02 0.020975 0.834E-04 210.6272 + 53 -225.583088 0.435E-03 0.701650 0.296E-02 0.020971 0.818E-04 214.0813 + 54 -225.583061 0.428E-03 0.701142 0.294E-02 0.020976 0.804E-04 218.6184 + 55 -225.583115 0.408E-03 0.701118 0.273E-02 0.020998 0.786E-04 220.6210 + 56 -225.583128 0.400E-03 0.701024 0.268E-02 0.021005 0.775E-04 223.4158 + 58 -225.583119 0.393E-03 0.700947 0.260E-02 0.021005 0.771E-04 228.6632 + 61 -225.583058 0.380E-03 0.700568 0.251E-02 0.020996 0.747E-04 233.5712 + 62 -225.583103 0.376E-03 0.701012 0.251E-02 0.020999 0.736E-04 235.4908 + 63 -225.583145 0.373E-03 0.701247 0.248E-02 0.021006 0.727E-04 243.3051 + 68 -225.582836 0.379E-03 0.699385 0.255E-02 0.020951 0.723E-04 248.7271 + 69 -225.582859 0.375E-03 0.699689 0.254E-02 0.020952 0.712E-04 251.1384 + 71 -225.582678 0.381E-03 0.699059 0.249E-02 0.020903 0.736E-04 255.8938 + 72 -225.582710 0.377E-03 0.699544 0.250E-02 0.020901 0.726E-04 257.5321 + 74 -225.582680 0.370E-03 0.699269 0.246E-02 0.020898 0.711E-04 263.8517 + 76 -225.582750 0.364E-03 0.699738 0.243E-02 0.020908 0.697E-04 268.1742 + 77 -225.582804 0.363E-03 0.700050 0.242E-02 0.020918 0.695E-04 271.5685 + 78 -225.582820 0.358E-03 0.699979 0.239E-02 0.020925 0.689E-04 274.4078 + 79 -225.582802 0.354E-03 0.699964 0.236E-02 0.020919 0.683E-04 275.5713 + 80 -225.582777 0.351E-03 0.699591 0.236E-02 0.020920 0.674E-04 281.0765 + 81 -225.582833 0.351E-03 0.699885 0.234E-02 0.020933 0.678E-04 282.7217 + 82 -225.582769 0.353E-03 0.699290 0.239E-02 0.020927 0.672E-04 286.0683 + 84 -225.582811 0.351E-03 0.699648 0.237E-02 0.020932 0.670E-04 289.7064 + 85 -225.582743 0.354E-03 0.699081 0.241E-02 0.020923 0.668E-04 291.8078 + 86 -225.582730 0.350E-03 0.698902 0.239E-02 0.020924 0.660E-04 299.4093 + 88 -225.582870 0.333E-03 0.699322 0.227E-02 0.020964 0.633E-04 300.5910 + 89 -225.582813 0.335E-03 0.698928 0.228E-02 0.020955 0.632E-04 302.3595 + 91 -225.582765 0.339E-03 0.698639 0.231E-02 0.020945 0.636E-04 309.8827 + 92 -225.582747 0.336E-03 0.698547 0.229E-02 0.020942 0.630E-04 311.9655 + 93 -225.582760 0.333E-03 0.698697 0.227E-02 0.020943 0.623E-04 315.1022 + 96 -225.582737 0.326E-03 0.698542 0.222E-02 0.020941 0.609E-04 318.8208 + 97 -225.582761 0.324E-03 0.698616 0.220E-02 0.020946 0.605E-04 322.9461 + 99 -225.582821 0.320E-03 0.699032 0.218E-02 0.020956 0.598E-04 324.2299 + 100 -225.582817 0.317E-03 0.699000 0.216E-02 0.020956 0.592E-04 326.3690 + 101 -225.582843 0.315E-03 0.699087 0.214E-02 0.020962 0.589E-04 327.6867 + 103 -225.582742 0.317E-03 0.698600 0.214E-02 0.020942 0.582E-04 331.5677 + 104 -225.582755 0.314E-03 0.698632 0.212E-02 0.020946 0.578E-04 336.2175 + 105 -225.582810 0.316E-03 0.698913 0.212E-02 0.020957 0.584E-04 340.4881 + 107 -225.582783 0.312E-03 0.698703 0.210E-02 0.020953 0.574E-04 343.3263 + 109 -225.582767 0.306E-03 0.698850 0.206E-02 0.020946 0.567E-04 344.9288 + 110 -225.582786 0.304E-03 0.699024 0.205E-02 0.020948 0.562E-04 347.5170 + 111 -225.582804 0.302E-03 0.699128 0.203E-02 0.020951 0.558E-04 350.8131 + 113 -225.582841 0.299E-03 0.699551 0.203E-02 0.020952 0.550E-04 354.9693 + 114 -225.582901 0.303E-03 0.699922 0.205E-02 0.020962 0.555E-04 358.3501 + 115 -225.582899 0.300E-03 0.699886 0.203E-02 0.020961 0.550E-04 361.6244 + 116 -225.582889 0.298E-03 0.699795 0.202E-02 0.020960 0.546E-04 364.0618 + 119 -225.582880 0.279E-03 0.700132 0.193E-02 0.020945 0.501E-04 366.8748 + 120 -225.582888 0.276E-03 0.700264 0.192E-02 0.020945 0.497E-04 371.2369 + 122 -225.582908 0.272E-03 0.700692 0.192E-02 0.020943 0.491E-04 373.8462 + 123 -225.582920 0.270E-03 0.700691 0.191E-02 0.020946 0.488E-04 377.3848 + 124 -225.582997 0.279E-03 0.701255 0.198E-02 0.020959 0.501E-04 381.2848 + 125 -225.583041 0.280E-03 0.701601 0.199E-02 0.020965 0.500E-04 384.8343 + 126 -225.583069 0.280E-03 0.701822 0.199E-02 0.020969 0.498E-04 387.6762 + 127 -225.583085 0.278E-03 0.701927 0.197E-02 0.020971 0.494E-04 388.8129 + 128 -225.583038 0.280E-03 0.701606 0.198E-02 0.020963 0.497E-04 395.0238 + 131 -225.583001 0.277E-03 0.701330 0.197E-02 0.020957 0.489E-04 397.7366 + 133 -225.583045 0.276E-03 0.701497 0.195E-02 0.020967 0.492E-04 398.9695 + 134 -225.583185 0.267E-03 0.702481 0.192E-02 0.020988 0.469E-04 401.7581 + 136 -225.583184 0.264E-03 0.702540 0.190E-02 0.020987 0.462E-04 404.6761 + 137 -225.583208 0.263E-03 0.702651 0.189E-02 0.020992 0.461E-04 410.1029 + 138 -225.583208 0.261E-03 0.702565 0.188E-02 0.020994 0.458E-04 412.5917 + 140 -225.583191 0.258E-03 0.702477 0.186E-02 0.020990 0.453E-04 415.2104 + 142 -225.583269 0.260E-03 0.702978 0.187E-02 0.021003 0.456E-04 420.3842 + 143 -225.583241 0.260E-03 0.702729 0.188E-02 0.021000 0.454E-04 422.9578 + 144 -225.583213 0.260E-03 0.702452 0.188E-02 0.020998 0.451E-04 424.4059 + 145 -225.583174 0.261E-03 0.702181 0.189E-02 0.020992 0.452E-04 425.9624 + 146 -225.583154 0.260E-03 0.702001 0.189E-02 0.020990 0.449E-04 427.5350 + 147 -225.583090 0.248E-03 0.701525 0.182E-02 0.020982 0.429E-04 432.3029 + 149 -225.583113 0.246E-03 0.701610 0.179E-02 0.020986 0.425E-04 435.9442 + 151 -225.583121 0.243E-03 0.701604 0.177E-02 0.020989 0.420E-04 438.5118 + 152 -225.583125 0.241E-03 0.701652 0.176E-02 0.020990 0.417E-04 442.3376 + 153 -225.583109 0.240E-03 0.701504 0.176E-02 0.020988 0.415E-04 445.7598 + 154 -225.583138 0.240E-03 0.701819 0.177E-02 0.020990 0.413E-04 448.5250 + 155 -225.583137 0.238E-03 0.701815 0.176E-02 0.020990 0.410E-04 453.1472 + 157 -225.583136 0.236E-03 0.701712 0.174E-02 0.020992 0.405E-04 457.2322 + 158 -225.583134 0.234E-03 0.701750 0.173E-02 0.020991 0.403E-04 460.0436 + 159 -225.583090 0.230E-03 0.701131 0.169E-02 0.020992 0.393E-04 461.8425 + 160 -225.583071 0.229E-03 0.701009 0.168E-02 0.020989 0.391E-04 464.2665 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.098819072000990E-002 + ------- + +.. >>>>> [ RES MEM : 3.482407 GB ] [ VIRT MEM : 16.199203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 795.803165 s ] [ CPU TIME: 95530.343991 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.429291 GB ] [ VIRT MEM : 16.131973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 795.882784 s ] [ CPU TIME: 95540.535792 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8467347431425846 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.46642659 +# PT2 -0.11662576 0.00022667 +# rPT2 -0.11422832 0.00022201 +# +# E+PT2 -225.58305235 0.00022667 +# E+rPT2 -225.58065491 0.00022201 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.484329722681790E-003 + E = -225.466426587125 + Variance = 0.700814615220592 +/- 1.668014150213044E-003 + PT norm = 0.144873015844946 +/- 1.337246005781876E-004 + PT2 = -0.116625764861706 +/- 2.266654038142038E-004 + rPT2 = -0.114228319114505 +/- 2.220059016102403E-004 + E+PT2 = -225.583052351987 +/- 2.266654038142038E-004 + E+rPT2 = -225.580654906240 +/- 2.220059016102403E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.933634955262 + Vee = 238.833978144568 + Vecp = 0.000000000000000E+000 + T = 225.128880652357 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1278 -225.60861858 + -0.1628 -225.60505566 + -0.2137 -225.60471072 + -0.2718 -225.60446586 + -0.3300 -225.60432979 + -0.3845 -225.60434078 + -0.4337 -225.60413975 + =========== =================== + +* Number of unique alpha determinants 127761 +* Number of unique beta determinants 127776 + +.. >>>>> [ RES MEM : 3.076843 GB ] [ VIRT MEM : 15.755188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 805.078416 s ] [ CPU TIME: 96537.684603 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.506768856197596 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4664265871 0.001484 0.180E-02 + 1 -225.4738105662 0.001804 0.200E-03 + 2 -225.4740506483 0.001882 0.154E-04 + 3 -225.4740893430 0.001933 0.174E-05 + 4 -225.4740931112 0.001939 0.138E-06 + 5 -225.4740934347 0.001937 0.128E-07 + 6 -225.4740934663 0.001936 0.130E-08 + 7 -225.4740934698 0.001936 0.141E-09 + 8 -225.4740934702 0.001936 0.108E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.557659 GB ] [ VIRT MEM : 17.757488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 853.549226 s ] [ CPU TIME: 102373.408855 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.346687 GB ] [ VIRT MEM : 16.038727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 853.666229 s ] [ CPU TIME: 102388.339371 s ] <<<<< .. + +* Energy of state 1 -225.4740934701737 +* S^2 of state 1 0.1936144217176310E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.263649 GB ] [ VIRT MEM : 15.971931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.244901 s ] [ CPU TIME: 102553.419240 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.885387 GB ] [ VIRT MEM : 15.547913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 863.721446 s ] [ CPU TIME: 102609.195333 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -225.4740934701737 + +.. >>>>> [ RES MEM : 3.073288 GB ] [ VIRT MEM : 15.718857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.166339 s ] [ CPU TIME: 102666.139909 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.082951 GB ] [ VIRT MEM : 15.729603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 864.224294 s ] [ CPU TIME: 102673.556951 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* Number of tasks 2080762 +* Number of fragmented tasks 54039 +* Number of threads for PT2 128 +* Memory (Gb) 25.15940141223371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.588085 0.262E-02 0.700020 0.174E-01 0.019895 0.419E-03 82.0920 + 4 -225.586534 0.245E-02 0.688349 0.173E-01 0.019713 0.345E-03 106.0362 + 5 -225.585990 0.197E-02 0.688084 0.133E-01 0.019562 0.310E-03 126.6627 + 6 -225.585436 0.169E-02 0.682883 0.120E-01 0.019485 0.262E-03 149.0860 + 7 -225.584848 0.154E-02 0.677996 0.113E-01 0.019409 0.233E-03 169.1463 + 8 -225.585056 0.136E-02 0.678986 0.991E-02 0.019465 0.213E-03 190.2640 + 9 -225.584890 0.121E-02 0.676816 0.898E-02 0.019471 0.187E-03 211.9412 + 10 -225.584712 0.107E-02 0.674961 0.817E-02 0.019471 0.162E-03 225.7069 + 11 -225.585342 0.116E-02 0.678550 0.824E-02 0.019585 0.187E-03 238.9744 + 12 -225.585691 0.111E-02 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191 -225.585557 0.232E-03 0.682602 0.160E-02 0.019557 0.405E-04 1891.9223 + 192 -225.585568 0.231E-03 0.682666 0.159E-02 0.019559 0.403E-04 1896.3877 + 193 -225.585580 0.230E-03 0.682722 0.158E-02 0.019561 0.402E-04 1904.3227 + 194 -225.585572 0.229E-03 0.682617 0.158E-02 0.019561 0.400E-04 1911.7852 + 195 -225.585557 0.228E-03 0.682611 0.157E-02 0.019557 0.400E-04 1916.6418 + 196 -225.585547 0.227E-03 0.682465 0.157E-02 0.019558 0.398E-04 1919.0646 + 197 -225.585523 0.227E-03 0.682327 0.157E-02 0.019553 0.398E-04 1924.8692 + 198 -225.585552 0.228E-03 0.682543 0.157E-02 0.019558 0.399E-04 1932.4927 + 199 -225.585571 0.227E-03 0.682694 0.157E-02 0.019560 0.397E-04 1935.1984 + 200 -225.585600 0.230E-03 0.682819 0.159E-02 0.019566 0.397E-04 1936.6400 + 201 -225.585608 0.229E-03 0.682837 0.159E-02 0.019568 0.396E-04 1941.5695 + 202 -225.585596 0.228E-03 0.682767 0.158E-02 0.019566 0.395E-04 1945.0824 + 203 -225.585627 0.229E-03 0.682944 0.158E-02 0.019571 0.396E-04 1952.4601 + 204 -225.585614 0.229E-03 0.682813 0.158E-02 0.019570 0.395E-04 1954.6467 + 205 -225.585595 0.228E-03 0.682697 0.158E-02 0.019567 0.394E-04 1958.0094 + 206 -225.585601 0.227E-03 0.682774 0.157E-02 0.019567 0.392E-04 1962.7276 + 207 -225.585593 0.226E-03 0.682689 0.156E-02 0.019567 0.390E-04 1973.3659 + 209 -225.585552 0.226E-03 0.682457 0.156E-02 0.019559 0.391E-04 1975.8585 + 210 -225.585546 0.225E-03 0.682358 0.155E-02 0.019559 0.389E-04 1979.7317 + 211 -225.585535 0.224E-03 0.682256 0.155E-02 0.019558 0.388E-04 1980.8309 + 212 -225.585509 0.225E-03 0.682094 0.155E-02 0.019554 0.388E-04 1983.7230 + 213 -225.585515 0.224E-03 0.682146 0.155E-02 0.019554 0.386E-04 1989.1919 + 214 -225.585489 0.224E-03 0.681943 0.155E-02 0.019551 0.386E-04 1995.8687 + 215 -225.585488 0.223E-03 0.681929 0.154E-02 0.019551 0.384E-04 2004.1376 + 216 -225.585497 0.222E-03 0.681978 0.154E-02 0.019552 0.383E-04 2009.3951 + 217 -225.585491 0.221E-03 0.681942 0.153E-02 0.019551 0.381E-04 2014.0211 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.955122778546334E-002 + ------- + +.. >>>>> [ RES MEM : 3.758842 GB ] [ VIRT MEM : 16.293884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2885.362835 s ] [ CPU TIME: 359411.879381 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.690895 GB ] [ VIRT MEM : 16.203049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2885.459153 s ] [ CPU TIME: 359422.596269 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8539282884296899 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47409347 +# PT2 -0.11139756 0.00022148 +# rPT2 -0.10926137 0.00021723 +# +# E+PT2 -225.58549103 0.00022148 +# E+rPT2 -225.58335484 0.00021723 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 1.936144217176310E-003 + E = -225.474093470174 + Variance = 0.681942102153616 +/- 1.531256472257742E-003 + PT norm = 0.139825705024017 +/- 1.363189343682736E-004 + PT2 = -0.111397560083214 +/- 2.214751993330821E-004 + rPT2 = -0.109261366224018 +/- 2.172281228223732E-004 + E+PT2 = -225.585491030257 +/- 2.214751993330821E-004 + E+rPT2 = -225.583354836398 +/- 2.172281228223732E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.946009488095 + Vee = 238.821300672534 + Vecp = 0.000000000000000E+000 + T = 225.146265774175 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1142 -225.64274700 + -0.1278 -225.61650626 + -0.1628 -225.60805402 + -0.2137 -225.60637788 + -0.2718 -225.60566031 + -0.3300 -225.60529258 + -0.3845 -225.60515448 + =========== =================== + +* Number of unique alpha determinants 192344 +* Number of unique beta determinants 192226 + +.. >>>>> [ RES MEM : 3.798080 GB ] [ VIRT MEM : 16.478516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2900.388316 s ] [ CPU TIME: 361170.593351 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.681619528681040 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4740934702 0.001936 0.145E-02 + 1 -225.4804333949 0.002418 0.113E-03 + 2 -225.4805819024 0.002473 0.925E-05 + 3 -225.4806097660 0.002533 0.154E-05 + 4 -225.4806130663 0.002540 0.134E-06 + 5 -225.4806133838 0.002536 0.141E-07 + 6 -225.4806134165 0.002535 0.161E-08 + 7 -225.4806134207 0.002535 0.209E-09 + 8 -225.4806134212 0.002535 0.224E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.173695 GB ] [ VIRT MEM : 19.862270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3003.113454 s ] [ CPU TIME: 372892.451027 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.673649 GB ] [ VIRT MEM : 16.338818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3003.368481 s ] [ CPU TIME: 372908.440037 s ] <<<<< .. + +* Energy of state 1 -225.4806134212003 +* S^2 of state 1 0.2534550144172624E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.448223 GB ] [ VIRT MEM : 16.102448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3021.174785 s ] [ CPU TIME: 373157.772914 s ] <<<<< .. + +* Number of generators 2621432 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.290333 GB ] [ VIRT MEM : 15.815056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3022.142729 s ] [ CPU TIME: 373245.471907 s ] <<<<< .. + +* Number of selectors 2621432 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -225.4806134212003 + +.. >>>>> [ RES MEM : 3.680901 GB ] [ VIRT MEM : 16.172493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3023.139415 s ] [ CPU TIME: 373369.939613 s ] <<<<< .. + +* Number of generators 2621432 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.700214 GB ] [ VIRT MEM : 16.193981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3023.200462 s ] [ CPU TIME: 373377.752369 s ] <<<<< .. + +* Number of selectors 2621432 +* pt2_n_tasks_max 263 +* Number of tasks 3907009 +* Number of fragmented tasks 55637 +* Number of threads for PT2 128 +* Memory (Gb) 32.34714168548584 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.583766 0.291E-02 0.645149 0.232E-01 0.017695 0.365E-03 230.0451 + 4 -225.584404 0.207E-02 0.652643 0.176E-01 0.017732 0.248E-03 295.2628 + 5 -225.585358 0.188E-02 0.658571 0.146E-01 0.017885 0.260E-03 360.5183 + 6 -225.586378 0.190E-02 0.664244 0.136E-01 0.018086 0.300E-03 424.4011 + 7 -225.585518 0.183E-02 0.660075 0.122E-01 0.017911 0.311E-03 481.4277 + 8 -225.584981 0.167E-02 0.655434 0.115E-01 0.017850 0.275E-03 545.1071 + 9 -225.584820 0.148E-02 0.654598 0.103E-01 0.017815 0.243E-03 601.0906 + 10 -225.584927 0.132E-02 0.654457 0.919E-02 0.017845 0.219E-03 625.6153 + 11 -225.585258 0.124E-02 0.655135 0.832E-02 0.017931 0.216E-03 659.5166 + 12 -225.585244 0.113E-02 0.654289 0.763E-02 0.017938 0.197E-03 716.1221 + 13 -225.585362 0.106E-02 0.655704 0.723E-02 0.017940 0.184E-03 765.3141 + 14 -225.585291 0.986E-03 0.655001 0.672E-02 0.017938 0.171E-03 820.1281 + 15 -225.585182 0.923E-03 0.653873 0.635E-02 0.017923 0.159E-03 872.2958 + 16 -225.585047 0.874E-03 0.653237 0.597E-02 0.017891 0.152E-03 881.8129 + 17 -225.585220 0.839E-03 0.653115 0.560E-02 0.017957 0.157E-03 917.5188 + 18 -225.585181 0.791E-03 0.652866 0.528E-02 0.017951 0.148E-03 968.3766 + 19 -225.585149 0.743E-03 0.651988 0.511E-02 0.017961 0.138E-03 1023.5443 + 20 -225.584813 0.782E-03 0.648749 0.585E-02 0.017930 0.135E-03 1079.9319 + 21 -225.585181 0.831E-03 0.651562 0.625E-02 0.017983 0.139E-03 1091.2563 + 22 -225.585253 0.795E-03 0.651753 0.596E-02 0.018006 0.134E-03 1136.0958 + 23 -225.585119 0.772E-03 0.650501 0.583E-02 0.017992 0.129E-03 1166.1032 + 24 -225.585238 0.748E-03 0.651870 0.575E-02 0.017994 0.123E-03 1216.2700 + 25 -225.585141 0.724E-03 0.651176 0.556E-02 0.017984 0.119E-03 1252.9185 + 26 -225.585169 0.696E-03 0.652008 0.540E-02 0.017974 0.114E-03 1274.9725 + 27 -225.585321 0.687E-03 0.652444 0.521E-02 0.018014 0.117E-03 1331.1533 + 28 -225.585650 0.738E-03 0.654759 0.557E-02 0.018070 0.123E-03 1383.0559 + 29 -225.585465 0.736E-03 0.653417 0.554E-02 0.018041 0.122E-03 1434.8958 + 30 -225.585540 0.715E-03 0.653711 0.536E-02 0.018063 0.120E-03 1488.0872 + 31 -225.585349 0.718E-03 0.652810 0.526E-02 0.018022 0.123E-03 1518.7606 + 32 -225.585403 0.697E-03 0.653282 0.511E-02 0.018025 0.119E-03 1568.7641 + 33 -225.585552 0.692E-03 0.654317 0.506E-02 0.018049 0.118E-03 1602.2791 + 34 -225.585450 0.679E-03 0.653698 0.495E-02 0.018027 0.117E-03 1655.2473 + 35 -225.585353 0.666E-03 0.652859 0.488E-02 0.018016 0.114E-03 1679.6036 + 36 -225.585577 0.686E-03 0.654322 0.497E-02 0.018051 0.116E-03 1724.1459 + 37 -225.585552 0.667E-03 0.654359 0.483E-02 0.018040 0.113E-03 1751.3989 + 38 -225.585523 0.665E-03 0.654320 0.482E-02 0.018028 0.113E-03 1771.3659 + 39 -225.585352 0.670E-03 0.653185 0.483E-02 0.017999 0.114E-03 1796.0991 + 40 -225.585319 0.654E-03 0.653082 0.471E-02 0.017989 0.112E-03 1829.4569 + 41 -225.585348 0.638E-03 0.653216 0.459E-02 0.017995 0.109E-03 1880.0092 + 42 -225.585375 0.623E-03 0.653378 0.448E-02 0.017998 0.106E-03 1933.0666 + 43 -225.585508 0.623E-03 0.654218 0.446E-02 0.018019 0.106E-03 1977.5799 + 44 -225.585454 0.611E-03 0.653681 0.439E-02 0.018014 0.104E-03 1988.9878 + 45 -225.585395 0.600E-03 0.653336 0.430E-02 0.018004 0.102E-03 2019.6506 + 46 -225.585335 0.590E-03 0.653006 0.422E-02 0.017992 0.100E-03 2028.1598 + 47 -225.585299 0.578E-03 0.652474 0.416E-02 0.017993 0.981E-04 2077.5181 + 48 -225.585370 0.557E-03 0.652376 0.400E-02 0.018022 0.951E-04 2102.8404 + 49 -225.585407 0.547E-03 0.652996 0.396E-02 0.018020 0.931E-04 2126.4023 + 50 -225.585411 0.536E-03 0.653019 0.388E-02 0.018021 0.912E-04 2171.2714 + 51 -225.585455 0.527E-03 0.653259 0.381E-02 0.018030 0.899E-04 2195.8612 + 52 -225.585422 0.518E-03 0.652857 0.376E-02 0.018030 0.881E-04 2221.8364 + 53 -225.585481 0.511E-03 0.653115 0.370E-02 0.018042 0.873E-04 2234.8377 + 54 -225.585573 0.510E-03 0.653773 0.369E-02 0.018058 0.871E-04 2277.6444 + 55 -225.585592 0.501E-03 0.653885 0.362E-02 0.018062 0.856E-04 2309.3928 + 56 -225.585601 0.492E-03 0.654279 0.358E-02 0.018058 0.842E-04 2324.0163 + 57 -225.585593 0.483E-03 0.654370 0.352E-02 0.018052 0.829E-04 2326.2381 + 58 -225.585770 0.507E-03 0.655414 0.361E-02 0.018083 0.872E-04 2369.7037 + 59 -225.585786 0.496E-03 0.655484 0.355E-02 0.018086 0.849E-04 2373.6974 + 60 -225.585850 0.492E-03 0.655863 0.351E-02 0.018098 0.844E-04 2395.3023 + 61 -225.585806 0.486E-03 0.655579 0.347E-02 0.018091 0.833E-04 2420.2182 + 62 -225.585819 0.478E-03 0.655514 0.341E-02 0.018097 0.821E-04 2443.9785 + 63 -225.585800 0.471E-03 0.655443 0.336E-02 0.018091 0.810E-04 2482.9824 + 64 -225.585804 0.464E-03 0.655517 0.330E-02 0.018091 0.797E-04 2491.2573 + 65 -225.585765 0.458E-03 0.655282 0.326E-02 0.018084 0.788E-04 2502.2326 + 67 -225.585787 0.447E-03 0.655527 0.318E-02 0.018084 0.768E-04 2533.2878 + 68 -225.585815 0.441E-03 0.655694 0.314E-02 0.018088 0.758E-04 2553.5965 + 69 -225.585761 0.438E-03 0.655226 0.313E-02 0.018082 0.750E-04 2591.0419 + 70 -225.585770 0.432E-03 0.655317 0.309E-02 0.018083 0.739E-04 2596.7176 + 71 -225.585876 0.438E-03 0.655948 0.311E-02 0.018099 0.747E-04 2648.7194 + 72 -225.585965 0.441E-03 0.656387 0.309E-02 0.018117 0.757E-04 2657.1838 + 73 -225.585864 0.439E-03 0.655676 0.307E-02 0.018101 0.749E-04 2670.7362 + 74 -225.585944 0.440E-03 0.656275 0.309E-02 0.018111 0.746E-04 2724.0661 + 75 -225.585969 0.435E-03 0.656304 0.304E-02 0.018118 0.739E-04 2737.8280 + 76 -225.585985 0.429E-03 0.656313 0.300E-02 0.018124 0.731E-04 2759.5737 + 77 -225.586024 0.426E-03 0.656805 0.301E-02 0.018125 0.722E-04 2801.5057 + 78 -225.586023 0.420E-03 0.656762 0.297E-02 0.018127 0.713E-04 2837.7998 + 79 -225.586055 0.416E-03 0.656919 0.293E-02 0.018134 0.707E-04 2845.8267 + 80 -225.586048 0.411E-03 0.657130 0.290E-02 0.018127 0.702E-04 2892.2764 + 81 -225.586041 0.406E-03 0.657031 0.287E-02 0.018128 0.693E-04 2903.0833 + 82 -225.586086 0.403E-03 0.657267 0.284E-02 0.018136 0.690E-04 2932.9244 + 83 -225.586005 0.407E-03 0.656724 0.286E-02 0.018123 0.694E-04 2937.7104 + 84 -225.586000 0.402E-03 0.656609 0.283E-02 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0.407E-04 5007.3388 + 193 -225.586213 0.247E-03 0.658450 0.179E-02 0.018140 0.405E-04 5020.5907 + 194 -225.586195 0.247E-03 0.658351 0.178E-02 0.018137 0.404E-04 5050.9893 + 195 -225.586191 0.246E-03 0.658351 0.177E-02 0.018136 0.402E-04 5057.3334 + 196 -225.586179 0.245E-03 0.658275 0.176E-02 0.018133 0.401E-04 5070.5325 + 197 -225.586224 0.243E-03 0.658464 0.176E-02 0.018144 0.395E-04 5090.2597 + 198 -225.586222 0.241E-03 0.658440 0.175E-02 0.018143 0.393E-04 5102.1593 + 199 -225.586208 0.241E-03 0.658347 0.174E-02 0.018141 0.392E-04 5107.3554 + 200 -225.586222 0.240E-03 0.658415 0.174E-02 0.018144 0.391E-04 5113.5705 + 201 -225.586257 0.241E-03 0.658582 0.174E-02 0.018151 0.395E-04 5132.8023 + 202 -225.586252 0.240E-03 0.658609 0.173E-02 0.018149 0.394E-04 5136.2093 + 203 -225.586283 0.241E-03 0.658775 0.173E-02 0.018155 0.396E-04 5156.4543 + 204 -225.586281 0.239E-03 0.658746 0.172E-02 0.018155 0.394E-04 5165.4002 + 205 -225.586285 0.238E-03 0.658724 0.171E-02 0.018156 0.392E-04 5169.5526 + 206 -225.586298 0.238E-03 0.658818 0.171E-02 0.018158 0.391E-04 5178.6503 + 207 -225.586332 0.239E-03 0.659036 0.171E-02 0.018163 0.392E-04 5205.5844 + 208 -225.586337 0.238E-03 0.659128 0.170E-02 0.018163 0.390E-04 5218.2191 + 209 -225.586335 0.237E-03 0.659084 0.170E-02 0.018163 0.389E-04 5226.8406 + 210 -225.586350 0.236E-03 0.659170 0.169E-02 0.018166 0.388E-04 5232.2429 + 211 -225.586326 0.236E-03 0.658966 0.170E-02 0.018163 0.387E-04 5235.6748 + 212 -225.586349 0.236E-03 0.659107 0.169E-02 0.018167 0.387E-04 5245.5086 + 213 -225.586353 0.232E-03 0.659249 0.166E-02 0.018163 0.380E-04 5259.4940 + 214 -225.586336 0.231E-03 0.659092 0.166E-02 0.018162 0.379E-04 5271.7508 + 215 -225.586333 0.230E-03 0.659066 0.166E-02 0.018161 0.377E-04 5295.4071 + 216 -225.586335 0.229E-03 0.659118 0.165E-02 0.018161 0.375E-04 5309.4158 + 217 -225.586347 0.229E-03 0.659205 0.164E-02 0.018163 0.374E-04 5318.1702 + 218 -225.586354 0.228E-03 0.659239 0.164E-02 0.018164 0.373E-04 5342.2553 + 219 -225.586346 0.227E-03 0.659165 0.163E-02 0.018163 0.371E-04 5347.0604 + 220 -225.586366 0.227E-03 0.659377 0.164E-02 0.018165 0.370E-04 5355.3498 + 221 -225.586356 0.226E-03 0.659336 0.163E-02 0.018163 0.369E-04 5379.4563 + 222 -225.586338 0.225E-03 0.659227 0.163E-02 0.018160 0.369E-04 5385.3505 + 223 -225.586321 0.225E-03 0.659107 0.162E-02 0.018157 0.368E-04 5394.3521 + 224 -225.586320 0.224E-03 0.659084 0.162E-02 0.018157 0.366E-04 5412.0873 + 226 -225.586304 0.223E-03 0.658966 0.162E-02 0.018155 0.364E-04 5426.3401 + 227 -225.586303 0.223E-03 0.659000 0.161E-02 0.018154 0.363E-04 5440.7806 + 228 -225.586298 0.222E-03 0.658913 0.161E-02 0.018155 0.361E-04 5460.2077 + 229 -225.586298 0.221E-03 0.658924 0.160E-02 0.018154 0.360E-04 5486.0025 + 230 -225.586347 0.225E-03 0.659327 0.164E-02 0.018160 0.363E-04 5495.4514 + 231 -225.586372 0.225E-03 0.659532 0.165E-02 0.018163 0.362E-04 5515.6706 + 232 -225.586366 0.225E-03 0.659554 0.164E-02 0.018161 0.362E-04 5528.9816 + 234 -225.586342 0.225E-03 0.659449 0.164E-02 0.018156 0.362E-04 5543.3874 + 235 -225.586347 0.221E-03 0.659418 0.162E-02 0.018159 0.353E-04 5554.9661 + 236 -225.586335 0.220E-03 0.659301 0.162E-02 0.018158 0.352E-04 5562.4217 + 237 -225.586328 0.220E-03 0.659229 0.162E-02 0.018157 0.351E-04 5574.1424 + 238 -225.586345 0.219E-03 0.659316 0.161E-02 0.018160 0.351E-04 5575.9185 + 239 -225.586355 0.219E-03 0.659370 0.161E-02 0.018162 0.350E-04 5582.9192 + 240 -225.586356 0.218E-03 0.659345 0.160E-02 0.018163 0.348E-04 5590.9590 + 241 -225.586362 0.217E-03 0.659419 0.159E-02 0.018163 0.347E-04 5601.5827 + 242 -225.586371 0.216E-03 0.659516 0.159E-02 0.018164 0.345E-04 5616.3667 + 244 -225.586357 0.215E-03 0.659371 0.158E-02 0.018162 0.343E-04 5640.3853 + 245 -225.586354 0.214E-03 0.659298 0.158E-02 0.018163 0.341E-04 5649.5321 + 246 -225.586357 0.213E-03 0.659343 0.157E-02 0.018163 0.340E-04 5652.8327 + 247 -225.586348 0.212E-03 0.659244 0.157E-02 0.018162 0.339E-04 5663.2569 + 248 -225.586321 0.213E-03 0.659045 0.157E-02 0.018159 0.339E-04 5679.5819 + 250 -225.586332 0.212E-03 0.659078 0.156E-02 0.018161 0.337E-04 5692.2852 + 251 -225.586326 0.211E-03 0.659050 0.156E-02 0.018160 0.336E-04 5713.0207 + 252 -225.586342 0.211E-03 0.659157 0.155E-02 0.018163 0.335E-04 5718.9927 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.816262246850588E-002 + ------- + +.. >>>>> [ RES MEM : 7.474884 GB ] [ VIRT MEM : 19.868935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8756.341156 s ] [ CPU TIME: 1102719.169758 s ] <<<<< .. + +* Number of generators 2621432 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.474884 GB ] [ VIRT MEM : 19.868935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8756.426810 s ] [ CPU TIME: 1102727.138446 s ] <<<<< .. + +* Number of selectors 2621432 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8613764483210739 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.48061342 +# PT2 -0.10572890 0.00021070 +# rPT2 -0.10384284 0.00020695 +# +# E+PT2 -225.58634232 0.00021070 +# E+rPT2 -225.58445626 0.00020695 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.534550144172624E-003 + E = -225.480613421200 + Variance = 0.659157114729525 +/- 1.554376229722002E-003 + PT norm = 0.134768774085490 +/- 1.244591561166352E-004 + PT2 = -0.105728898317953 +/- 2.107043391467267E-004 + rPT2 = -0.103842840018637 +/- 2.069456631946281E-004 + E+PT2 = -225.586342319518 +/- 2.107043391467267E-004 + E+rPT2 = -225.584456261219 +/- 2.069456631946281E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.959256790904 + Vee = 238.810947031214 + Vecp = 0.000000000000000E+000 + T = 225.163346767277 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1093 -225.60556441 + -0.1142 -225.62249099 + -0.1278 -225.61622859 + -0.1628 -225.60908336 + -0.2137 -225.60712327 + -0.2718 -225.60626291 + -0.3300 -225.60581529 + =========== =================== + +* Number of unique alpha determinants 297488 +* Number of unique beta determinants 297484 + +.. >>>>> [ RES MEM : 4.463615 GB ] [ VIRT MEM : 17.080379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8791.964184 s ] [ CPU TIME: 1106681.704656 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.905388448387384 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4806134212 0.002535 0.143E-02 + 1 -225.4871056842 0.003040 0.148E-03 + 2 -225.4872418903 0.003099 0.101E-04 + 3 -225.4872686930 0.003175 0.141E-05 + 4 -225.4872721951 0.003189 0.186E-06 + 5 -225.4872726505 0.003184 0.226E-07 + 6 -225.4872727040 0.003182 0.291E-08 + 7 -225.4872727114 0.003182 0.444E-09 + 8 -225.4872727125 0.003182 0.552E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.792221 GB ] [ VIRT MEM : 24.484097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9048.062334 s ] [ CPU TIME: 1136581.917079 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.792175 GB ] [ VIRT MEM : 17.437206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9048.455579 s ] [ CPU TIME: 1136593.426831 s ] <<<<< .. + +* Energy of state 1 -225.4872727125408 +* S^2 of state 1 0.3181960413529611E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.352589 GB ] [ VIRT MEM : 16.965191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9079.770281 s ] [ CPU TIME: 1136935.694169 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.073689 GB ] [ VIRT MEM : 16.337505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9081.353402 s ] [ CPU TIME: 1137070.357911 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -225.4872727125408 + +.. >>>>> [ RES MEM : 4.821377 GB ] [ VIRT MEM : 17.019951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9083.166233 s ] [ CPU TIME: 1137289.897035 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.860325 GB ] [ VIRT MEM : 17.062923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9083.267656 s ] [ CPU TIME: 1137289.998288 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 +* Number of tasks 7290618 +* Number of fragmented tasks 56553 +* Number of threads for PT2 128 +* Memory (Gb) 32.65035684872419 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.585610 0.296E-02 0.616112 0.162E-01 0.016747 0.594E-03 562.5982 + 4 -225.585924 0.201E-02 0.621146 0.122E-01 0.016713 0.400E-03 719.0916 + 5 -225.586730 0.174E-02 0.626548 0.108E-01 0.016855 0.339E-03 873.2300 + 6 -225.586675 0.143E-02 0.627298 0.901E-02 0.016809 0.279E-03 1029.3601 + 7 -225.586748 0.120E-02 0.627531 0.755E-02 0.016848 0.237E-03 1172.4537 + 8 -225.587614 0.137E-02 0.633605 0.924E-02 0.016971 0.240E-03 1320.9025 + 9 -225.589064 0.192E-02 0.646030 0.152E-01 0.017149 0.280E-03 1477.4069 + 10 -225.588906 0.171E-02 0.644920 0.136E-01 0.017125 0.246E-03 1504.1234 + 11 -225.588802 0.154E-02 0.644097 0.123E-01 0.017133 0.222E-03 1606.6404 + 12 -225.588532 0.143E-02 0.642170 0.114E-01 0.017089 0.207E-03 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263 -225.588171 0.240E-03 0.639106 0.176E-02 0.017017 0.377E-04 13801.0020 + 264 -225.588152 0.239E-03 0.638960 0.176E-02 0.017015 0.377E-04 13845.0146 + 265 -225.588134 0.239E-03 0.638833 0.176E-02 0.017012 0.376E-04 13863.8941 + 266 -225.588127 0.238E-03 0.638791 0.175E-02 0.017011 0.375E-04 13904.4741 + 267 -225.588112 0.238E-03 0.638696 0.175E-02 0.017008 0.374E-04 13922.0782 + 268 -225.588107 0.237E-03 0.638712 0.174E-02 0.017007 0.373E-04 13943.0547 + 269 -225.588103 0.236E-03 0.638688 0.173E-02 0.017006 0.372E-04 13964.5321 + 270 -225.588096 0.236E-03 0.638651 0.173E-02 0.017004 0.371E-04 13991.1942 + 271 -225.588095 0.235E-03 0.638628 0.172E-02 0.017004 0.370E-04 14015.2532 + 272 -225.588077 0.234E-03 0.638523 0.172E-02 0.017001 0.369E-04 14052.2722 + 273 -225.588076 0.234E-03 0.638523 0.171E-02 0.017001 0.368E-04 14063.5967 + 274 -225.588098 0.234E-03 0.638661 0.171E-02 0.017005 0.369E-04 14069.4116 + 275 -225.588100 0.233E-03 0.638682 0.171E-02 0.017005 0.367E-04 14108.6154 + 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289 -225.588077 0.223E-03 0.638411 0.163E-02 0.017004 0.353E-04 14426.2962 + 290 -225.588067 0.223E-03 0.638356 0.163E-02 0.017002 0.352E-04 14452.2014 + 291 -225.588043 0.223E-03 0.638135 0.164E-02 0.017000 0.352E-04 14465.4047 + 292 -225.588038 0.222E-03 0.638073 0.163E-02 0.017000 0.351E-04 14492.6063 + 293 -225.588040 0.222E-03 0.638067 0.163E-02 0.017001 0.350E-04 14525.9738 + 294 -225.588029 0.221E-03 0.637997 0.162E-02 0.016998 0.349E-04 14562.6627 + 295 -225.588023 0.220E-03 0.637939 0.162E-02 0.016998 0.348E-04 14565.4571 + 296 -225.588026 0.220E-03 0.638012 0.162E-02 0.016997 0.347E-04 14587.7030 + 297 -225.588022 0.219E-03 0.638042 0.161E-02 0.016995 0.346E-04 14617.3945 + 298 -225.588025 0.218E-03 0.638079 0.160E-02 0.016995 0.345E-04 14641.3386 + 299 -225.588028 0.218E-03 0.638157 0.160E-02 0.016995 0.344E-04 14666.6366 + 300 -225.588061 0.219E-03 0.638410 0.162E-02 0.016999 0.345E-04 14690.3343 + 301 -225.588062 0.219E-03 0.638432 0.161E-02 0.016999 0.344E-04 14696.9730 + 302 -225.588029 0.212E-03 0.638201 0.157E-02 0.016994 0.334E-04 14724.4881 + 303 -225.588038 0.212E-03 0.638282 0.157E-02 0.016995 0.333E-04 14743.4587 + 304 -225.588039 0.211E-03 0.638320 0.156E-02 0.016995 0.332E-04 14758.5385 + 305 -225.588022 0.211E-03 0.638208 0.156E-02 0.016992 0.332E-04 14773.2276 + 306 -225.588024 0.210E-03 0.638199 0.156E-02 0.016993 0.331E-04 14805.1325 + 307 -225.588029 0.210E-03 0.638227 0.155E-02 0.016994 0.330E-04 14838.9518 + 308 -225.588058 0.211E-03 0.638414 0.156E-02 0.016998 0.332E-04 14863.7458 + 309 -225.588040 0.211E-03 0.638279 0.156E-02 0.016996 0.332E-04 14871.6964 + 310 -225.588044 0.210E-03 0.638269 0.155E-02 0.016997 0.331E-04 14900.3755 + 311 -225.588058 0.210E-03 0.638376 0.155E-02 0.016999 0.330E-04 14928.7549 + 312 -225.588073 0.210E-03 0.638470 0.155E-02 0.017001 0.330E-04 14959.9841 + 313 -225.588078 0.209E-03 0.638485 0.155E-02 0.017002 0.329E-04 14977.2420 + 314 -225.588071 0.209E-03 0.638436 0.154E-02 0.017001 0.328E-04 14997.1111 + 315 -225.588066 0.208E-03 0.638422 0.154E-02 0.016999 0.328E-04 15004.9391 + 316 -225.588076 0.208E-03 0.638435 0.153E-02 0.017002 0.328E-04 15033.2746 + 317 -225.588062 0.208E-03 0.638334 0.153E-02 0.017000 0.328E-04 15061.5829 + 318 -225.588045 0.208E-03 0.638216 0.153E-02 0.016997 0.328E-04 15079.4757 + 319 -225.588056 0.207E-03 0.638262 0.153E-02 0.017000 0.328E-04 15103.6354 + 320 -225.588069 0.207E-03 0.638332 0.152E-02 0.017002 0.327E-04 15124.2502 + 321 -225.588082 0.207E-03 0.638479 0.153E-02 0.017003 0.326E-04 15129.4645 + 322 -225.588092 0.207E-03 0.638600 0.153E-02 0.017003 0.325E-04 15161.2979 + 323 -225.588079 0.206E-03 0.638526 0.152E-02 0.017001 0.325E-04 15180.5200 + 324 -225.588081 0.206E-03 0.638527 0.152E-02 0.017001 0.324E-04 15192.4633 + 325 -225.588075 0.205E-03 0.638451 0.152E-02 0.017001 0.324E-04 15219.3402 + 326 -225.588086 0.205E-03 0.638527 0.151E-02 0.017003 0.323E-04 15223.4223 + 327 -225.588066 0.199E-03 0.638393 0.147E-02 0.017000 0.315E-04 15243.2135 + 328 -225.588054 0.199E-03 0.638318 0.147E-02 0.016998 0.315E-04 15257.1988 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.699819307947043E-002 + ------- + +.. >>>>> [ RES MEM : 6.062683 GB ] [ VIRT MEM : 18.086365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24364.450222 s ] [ CPU TIME: 3078330.730368 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.140652 GB ] [ VIRT MEM : 18.172310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24364.573337 s ] [ CPU TIME: 3078330.853325 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8680491806460161 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.48727271 +# PT2 -0.10078121 0.00019892 +# rPT2 -0.09909675 0.00019560 +# +# E+PT2 -225.58805393 0.00019892 +# E+rPT2 -225.58636946 0.00019560 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.181960413529611E-003 + E = -225.487272712541 + Variance = 0.638317790708173 +/- 1.471838694816744E-003 + PT norm = 0.130377118695998 +/- 1.207669694153300E-004 + PT2 = -0.100781213026596 +/- 1.989200096575150E-004 + rPT2 = -9.909674738106550E-002 +/- 1.955952439356703E-004 + E+PT2 = -225.588053925567 +/- 1.989200096575150E-004 + E+rPT2 = -225.586369459922 +/- 1.955952439356703E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.973054944993 + Vee = 238.800100030315 + Vecp = 0.000000000000000E+000 + T = 225.181332630925 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1038 -225.62631638 + -0.1093 -225.61536308 + -0.1142 -225.62188919 + -0.1278 -225.61746342 + -0.1628 -225.61042063 + -0.2137 -225.60804013 + -0.2718 -225.60698775 + =========== =================== + +* Number of unique alpha determinants 471763 +* Number of unique beta determinants 471728 + +.. >>>>> [ RES MEM : 7.153244 GB ] [ VIRT MEM : 20.021313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24481.718204 s ] [ CPU TIME: 3091677.956775 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.16389642655849 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4872727125 0.003182 0.150E-02 + 1 -225.4943896344 0.003738 0.120E-03 + 2 -225.4945154588 0.003791 0.679E-05 + 3 -225.4945368709 0.003875 0.139E-05 + 4 -225.4945399398 0.003897 0.188E-06 + 5 -225.4945404062 0.003893 0.263E-07 + 6 -225.4945404693 0.003891 0.381E-08 + 7 -225.4945404783 0.003890 0.539E-09 + 8 -225.4945404796 0.003890 0.782E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.090351 GB ] [ VIRT MEM : 34.025600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25452.598535 s ] [ CPU TIME: 3203254.175263 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.012169 GB ] [ VIRT MEM : 19.845894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25453.439880 s ] [ CPU TIME: 3203263.285598 s ] <<<<< .. + +* Energy of state 1 -225.4945404795514 +* S^2 of state 1 0.3890151703232728E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.002686 GB ] [ VIRT MEM : 19.845894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25517.203026 s ] [ CPU TIME: 3203819.977633 s ] <<<<< .. + +* Number of generators 10485746 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.602383 GB ] [ VIRT MEM : 18.789288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25520.638786 s ] [ CPU TIME: 3204050.973566 s ] <<<<< .. + +* Number of selectors 10485746 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.4945404795514 + +.. >>>>> [ RES MEM : 7.408169 GB ] [ VIRT MEM : 19.627007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25525.058327 s ] [ CPU TIME: 3204518.503253 s ] <<<<< .. + +* Number of generators 10485746 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.408169 GB ] [ VIRT MEM : 19.627007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25525.285759 s ] [ CPU TIME: 3204518.730515 s ] <<<<< .. + +* Number of selectors 10485746 +* pt2_n_tasks_max 638 +* Number of tasks 12862104 +* Number of fragmented tasks 57382 +* Number of threads for PT2 128 +* Memory (Gb) 32.44828019075096 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.588204 0.149E-02 0.602266 0.911E-02 0.015537 0.322E-03 352.1506 + 4 -225.588443 0.103E-02 0.603105 0.618E-02 0.015575 0.220E-03 413.1478 + 5 -225.588495 0.755E-03 0.606136 0.569E-02 0.015517 0.171E-03 459.4709 + 6 -225.589558 0.127E-02 0.613521 0.901E-02 0.015656 0.200E-03 502.9097 + 7 -225.589140 0.115E-02 0.611225 0.792E-02 0.015582 0.184E-03 548.8293 + 8 -225.588917 0.102E-02 0.611039 0.683E-02 0.015524 0.170E-03 594.9251 + 9 -225.589553 0.111E-02 0.615304 0.744E-02 0.015618 0.178E-03 639.3653 + 10 -225.590105 0.115E-02 0.619316 0.773E-02 0.015693 0.181E-03 659.0720 + 11 -225.590096 0.104E-02 0.619910 0.700E-02 0.015683 0.163E-03 683.2137 + 12 -225.590523 0.104E-02 0.621880 0.668E-02 0.015775 0.176E-03 721.8996 + 13 -225.590290 0.984E-03 0.620144 0.639E-02 0.015743 0.165E-03 764.7423 + 14 -225.590118 0.926E-03 0.619701 0.592E-02 0.015699 0.159E-03 807.5342 + 15 -225.590130 0.861E-03 0.619082 0.554E-02 0.015719 0.149E-03 842.7044 + 16 -225.590298 0.833E-03 0.620843 0.555E-02 0.015732 0.141E-03 850.8051 + 17 -225.590385 0.786E-03 0.622367 0.543E-02 0.015727 0.133E-03 866.2718 + 18 -225.590204 0.763E-03 0.621462 0.520E-02 0.015696 0.129E-03 915.7682 + 19 -225.590171 0.722E-03 0.620724 0.497E-02 0.015701 0.122E-03 939.8899 + 20 -225.590191 0.696E-03 0.621147 0.480E-02 0.015699 0.117E-03 986.5242 + 21 -225.589834 0.754E-03 0.618590 0.525E-02 0.015643 0.125E-03 995.2627 + 22 -225.590103 0.769E-03 0.620976 0.555E-02 0.015673 0.123E-03 1021.4461 + 23 -225.589973 0.746E-03 0.620525 0.532E-02 0.015640 0.122E-03 1055.6642 + 24 -225.589762 0.745E-03 0.618406 0.553E-02 0.015625 0.118E-03 1077.4419 + 25 -225.589811 0.716E-03 0.618422 0.530E-02 0.015638 0.114E-03 1110.6820 + 26 -225.589876 0.691E-03 0.618859 0.511E-02 0.015649 0.110E-03 1119.2342 + 27 -225.589914 0.665E-03 0.618536 0.492E-02 0.015668 0.107E-03 1152.3765 + 28 -225.590211 0.708E-03 0.619943 0.495E-02 0.015725 0.119E-03 1218.5031 + 29 -225.590140 0.696E-03 0.619431 0.487E-02 0.015717 0.116E-03 1232.8561 + 30 -225.590176 0.673E-03 0.619517 0.471E-02 0.015727 0.112E-03 1268.6042 + 31 -225.590237 0.654E-03 0.619687 0.455E-02 0.015741 0.110E-03 1287.1049 + 32 -225.590188 0.635E-03 0.619168 0.444E-02 0.015736 0.106E-03 1323.2262 + 33 -225.590135 0.618E-03 0.618549 0.435E-02 0.015735 0.103E-03 1355.7010 + 34 -225.590138 0.599E-03 0.618661 0.422E-02 0.015734 0.997E-04 1391.8910 + 35 -225.590138 0.581E-03 0.619002 0.411E-02 0.015726 0.971E-04 1400.6686 + 36 -225.590204 0.569E-03 0.619724 0.406E-02 0.015730 0.945E-04 1452.7682 + 39 -225.590262 0.534E-03 0.619333 0.379E-02 0.015757 0.895E-04 1477.6009 + 40 -225.590222 0.522E-03 0.619014 0.371E-02 0.015755 0.873E-04 1507.6201 + 41 -225.590257 0.510E-03 0.619125 0.362E-02 0.015762 0.854E-04 1533.6704 + 42 -225.590136 0.512E-03 0.618063 0.369E-02 0.015748 0.845E-04 1571.7700 + 43 -225.589968 0.528E-03 0.617199 0.371E-02 0.015717 0.882E-04 1622.3278 + 45 -225.589979 0.517E-03 0.617277 0.370E-02 0.015722 0.852E-04 1633.3151 + 46 -225.589942 0.507E-03 0.616982 0.363E-02 0.015717 0.835E-04 1649.1702 + 47 -225.589831 0.508E-03 0.616270 0.362E-02 0.015699 0.836E-04 1674.3204 + 48 -225.589979 0.511E-03 0.617541 0.365E-02 0.015712 0.830E-04 1687.8384 + 49 -225.589885 0.509E-03 0.616825 0.365E-02 0.015699 0.824E-04 1705.2708 + 50 -225.589949 0.503E-03 0.617343 0.361E-02 0.015707 0.811E-04 1738.8537 + 51 -225.590041 0.502E-03 0.617795 0.357E-02 0.015727 0.819E-04 1768.1672 + 52 -225.590010 0.493E-03 0.617600 0.351E-02 0.015722 0.804E-04 1809.4162 + 53 -225.589966 0.486E-03 0.617209 0.346E-02 0.015717 0.791E-04 1814.0128 + 54 -225.589890 0.483E-03 0.616653 0.344E-02 0.015706 0.784E-04 1817.0634 + 55 -225.589802 0.482E-03 0.615857 0.347E-02 0.015696 0.776E-04 1841.6873 + 56 -225.589881 0.480E-03 0.616304 0.344E-02 0.015710 0.774E-04 1859.6763 + 58 -225.589763 0.483E-03 0.615307 0.347E-02 0.015696 0.774E-04 1897.5132 + 59 -225.589866 0.486E-03 0.615628 0.343E-02 0.015721 0.801E-04 1901.3499 + 60 -225.589838 0.479E-03 0.615364 0.338E-02 0.015719 0.788E-04 1912.2075 + 61 -225.589793 0.473E-03 0.615080 0.334E-02 0.015712 0.777E-04 1922.7451 + 62 -225.589747 0.467E-03 0.614735 0.330E-02 0.015707 0.767E-04 1949.7005 + 63 -225.589731 0.460E-03 0.614633 0.325E-02 0.015704 0.755E-04 1976.5504 + 64 -225.589723 0.453E-03 0.614512 0.320E-02 0.015704 0.743E-04 1988.2621 + 65 -225.589715 0.446E-03 0.614552 0.315E-02 0.015703 0.731E-04 1996.6408 + 67 -225.589741 0.436E-03 0.614842 0.307E-02 0.015705 0.719E-04 2010.6906 + 68 -225.589835 0.440E-03 0.615424 0.308E-02 0.015721 0.726E-04 2039.2102 + 69 -225.589843 0.434E-03 0.615324 0.304E-02 0.015725 0.716E-04 2047.8226 + 70 -225.589862 0.428E-03 0.615492 0.300E-02 0.015726 0.706E-04 2057.5316 + 71 -225.589995 0.442E-03 0.616410 0.310E-02 0.015746 0.723E-04 2099.9728 + 73 -225.589935 0.440E-03 0.615984 0.306E-02 0.015737 0.723E-04 2102.8354 + 74 -225.589977 0.436E-03 0.616207 0.303E-02 0.015745 0.717E-04 2141.0526 + 75 -225.589940 0.432E-03 0.616183 0.299E-02 0.015735 0.715E-04 2152.6506 + 76 -225.589994 0.430E-03 0.616581 0.297E-02 0.015741 0.708E-04 2161.2884 + 77 -225.589924 0.430E-03 0.615970 0.300E-02 0.015733 0.703E-04 2186.6107 + 78 -225.589845 0.432E-03 0.615365 0.302E-02 0.015723 0.702E-04 2213.3883 + 79 -225.589888 0.428E-03 0.615821 0.302E-02 0.015725 0.693E-04 2222.3815 + 80 -225.589900 0.423E-03 0.616004 0.299E-02 0.015725 0.685E-04 2283.0405 + 83 -225.589763 0.416E-03 0.615064 0.293E-02 0.015705 0.673E-04 2292.4724 + 84 -225.589774 0.411E-03 0.615106 0.290E-02 0.015707 0.665E-04 2323.0826 + 85 -225.589800 0.407E-03 0.615408 0.288E-02 0.015708 0.657E-04 2329.5558 + 86 -225.589756 0.405E-03 0.615127 0.286E-02 0.015701 0.654E-04 2346.7151 + 87 -225.589731 0.401E-03 0.614860 0.284E-02 0.015699 0.646E-04 2379.7557 + 89 -225.589632 0.395E-03 0.614518 0.279E-02 0.015677 0.642E-04 2394.7969 + 90 -225.589686 0.394E-03 0.614786 0.277E-02 0.015687 0.643E-04 2419.3586 + 91 -225.589763 0.397E-03 0.615449 0.282E-02 0.015696 0.642E-04 2438.2884 + 92 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332 -225.589406 0.199E-03 0.612082 0.145E-02 0.015674 0.315E-04 5005.3754 + 333 -225.589427 0.200E-03 0.612226 0.145E-02 0.015678 0.316E-04 5044.1943 + 341 -225.589438 0.196E-03 0.612195 0.142E-02 0.015682 0.311E-04 5066.8897 + 346 -225.589410 0.194E-03 0.611949 0.141E-02 0.015678 0.307E-04 5074.3172 + 347 -225.589405 0.193E-03 0.611924 0.140E-02 0.015677 0.307E-04 5087.5181 + 348 -225.589402 0.193E-03 0.611926 0.140E-02 0.015676 0.306E-04 5107.8515 + 349 -225.589408 0.192E-03 0.611956 0.140E-02 0.015677 0.305E-04 5113.5581 + 351 -225.589392 0.192E-03 0.611864 0.139E-02 0.015674 0.304E-04 5115.1836 + 352 -225.589390 0.191E-03 0.611852 0.139E-02 0.015674 0.303E-04 5128.9797 + 354 -225.589380 0.187E-03 0.611794 0.136E-02 0.015672 0.299E-04 5139.2512 + 355 -225.589371 0.187E-03 0.611733 0.135E-02 0.015671 0.298E-04 5161.5458 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.567281218318152E-002 + ------- + +.. >>>>> [ RES MEM : 8.858276 GB ] [ VIRT MEM : 20.882725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30724.169631 s ] [ CPU TIME: 3810069.955157 s ] <<<<< .. + +* Number of generators 10485746 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.801743 GB ] [ VIRT MEM : 20.826061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30724.435411 s ] [ CPU TIME: 3810070.220713 s ] <<<<< .. + +* Number of selectors 10485746 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.49454048 +# PT2 -0.09483803 0.00018528 +# rPT2 -0.09337459 0.00018242 +# +# E+PT2 -225.58937851 0.00018528 +# E+rPT2 -225.58791507 0.00018242 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.890151703232728E-003 + E = -225.494540479551 + Variance = 0.611721786772168 +/- 1.340607157611730E-003 + PT norm = 0.125191102651832 +/- 1.180975569259703E-004 + PT2 = -9.483802865287433E-002 +/- 1.852830583927239E-004 + rPT2 = -9.337458629912586E-002 +/- 1.824239619001510E-004 + E+PT2 = -225.589378508204 +/- 1.852830583927239E-004 + E+rPT2 = -225.587915065850 +/- 1.824239619001510E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.985995821380 + Vee = 238.786735060273 + Vecp = 0.000000000000000E+000 + T = 225.200370710343 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0991 -225.61313636 + -0.1038 -225.61868009 + -0.1093 -225.61561264 + -0.1142 -225.61960418 + -0.1278 -225.61737252 + -0.1628 -225.61131470 + -0.2137 -225.60874979 + =========== =================== + +Wall time: 8:32:20 + diff --git a/output/imidazole.locfci.out b/output/imidazole.locfci.out new file mode 100644 index 0000000..7b436a9 --- /dev/null +++ b/output/imidazole.locfci.out @@ -0,0 +1,6738 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform imidazole + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 24:08:59 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : imidazole + + +Task server running : tcp://10.131.9.72:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000270 s ] [ CPU TIME: 0.028775 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016304 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041328 s ] [ CPU TIME: 0.535612 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048097 s ] [ CPU TIME: 1.399839 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067848 s ] [ CPU TIME: 3.908491 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083798 s ] [ CPU TIME: 5.934503 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088597 s ] [ CPU TIME: 6.537965 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089470 s ] [ CPU TIME: 6.649378 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090241 s ] [ CPU TIME: 6.747678 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097969 s ] [ CPU TIME: 7.691393 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103265 s ] [ CPU TIME: 8.342359 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109003 s ] [ CPU TIME: 9.024055 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110249 s ] [ CPU TIME: 9.182381 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114170 s ] [ CPU TIME: 9.674588 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019562 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216906 s ] [ CPU TIME: 18.516141 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.219911 s ] [ CPU TIME: 18.902277 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.224474 s ] [ CPU TIME: 19.482509 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.275937 s ] [ CPU TIME: 26.019052 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.280988 s ] [ CPU TIME: 26.660927 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0026 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5517294 + cpu time : 250.290473000000 s + wall time : 2.20074892044067 s ( x 113.729681144127 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.111378 GB ] [ VIRT MEM : 8.890354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.287019 s ] [ CPU TIME: 256.565875 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.629738 GB ] [ VIRT MEM : 11.230797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.365859 s ] [ CPU TIME: 264.131019 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.629738 GB ] [ VIRT MEM : 11.230797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.366852 s ] [ CPU TIME: 264.261947 s ] <<<<< .. + + 9.473684 % in 2.03371405601501 s 14.6984786987305 MB + Molecular integrals provided: + Size of MO map 68.0978317260742 MB + Number of MO integrals: 4410523 + cpu time : 253.524352000000 s + wall time : 2.61896395683289 s ( x 96.8032993881241 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.320995 GB ] [ VIRT MEM : 9.183617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.906259 s ] [ CPU TIME: 510.126737 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.320995 GB ] [ VIRT MEM : 9.183617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.907831 s ] [ CPU TIME: 510.325374 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.320995 GB ] [ VIRT MEM : 9.183617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.918304 s ] [ CPU TIME: 511.657216 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.320995 GB ] [ VIRT MEM : 9.183617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.919234 s ] [ CPU TIME: 511.775709 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.323959 GB ] [ VIRT MEM : 9.186604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.923006 s ] [ CPU TIME: 512.258004 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.324940 GB ] [ VIRT MEM : 9.186604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.925857 s ] [ CPU TIME: 512.621272 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.324940 GB ] [ VIRT MEM : 9.186604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.926748 s ] [ CPU TIME: 512.733113 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.950325 GB ] [ VIRT MEM : 11.306850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.061751 s ] [ CPU TIME: 530.007003 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.950577 GB ] [ VIRT MEM : 11.306850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.062851 s ] [ CPU TIME: 530.152147 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.950577 GB ] [ VIRT MEM : 11.306850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.075783 s ] [ CPU TIME: 531.794700 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.959351 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.166401 s ] [ CPU TIME: 543.168120 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.959351 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.203226 s ] [ CPU TIME: 547.885521 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.959351 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.204134 s ] [ CPU TIME: 548.000870 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.959686 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.242322 s ] [ CPU TIME: 552.888298 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.959686 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.253236 s ] [ CPU TIME: 554.274203 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.959686 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.253484 s ] [ CPU TIME: 554.307564 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043495712126 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.959686 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.254464 s ] [ CPU TIME: 554.431425 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965382 GB ] [ VIRT MEM : 11.373856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.266725 s ] [ CPU TIME: 555.989687 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.373584 s ] [ CPU TIME: 569.553102 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.374446 s ] [ CPU TIME: 569.662877 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.375326 s ] [ CPU TIME: 569.775273 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.376069 s ] [ CPU TIME: 569.871225 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.377005 s ] [ CPU TIME: 569.989031 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.377873 s ] [ CPU TIME: 570.099888 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.378597 s ] [ CPU TIME: 570.194664 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.379612 s ] [ CPU TIME: 570.321480 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.380552 s ] [ CPU TIME: 570.441349 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.381362 s ] [ CPU TIME: 570.544222 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.014889 GB ] [ VIRT MEM : 11.456100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.394354 s ] [ CPU TIME: 572.158104 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.015110 GB ] [ VIRT MEM : 11.456100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.401454 s ] [ CPU TIME: 573.060414 s ] <<<<< .. + +* Energy of state 1 -224.8330302569430 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.015175 GB ] [ VIRT MEM : 11.456287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.769482 s ] [ CPU TIME: 619.807049 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.015175 GB ] [ VIRT MEM : 11.456287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.770211 s ] [ CPU TIME: 619.900534 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.015175 GB ] [ VIRT MEM : 11.456291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.771207 s ] [ CPU TIME: 620.027387 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.015175 GB ] [ VIRT MEM : 11.456291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.772110 s ] [ CPU TIME: 620.142762 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.016151 GB ] [ VIRT MEM : 11.459278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.772720 s ] [ CPU TIME: 620.219885 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016376 GB ] [ VIRT MEM : 11.462357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.773903 s ] [ CPU TIME: 620.370963 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8330302569430 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.020420 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.892830 s ] [ CPU TIME: 633.470794 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.020645 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.005012 s ] [ CPU TIME: 645.727741 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.020645 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.011730 s ] [ CPU TIME: 645.728006 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.020645 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.012483 s ] [ CPU TIME: 645.728227 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.020645 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.035977 s ] [ CPU TIME: 645.728454 s ] <<<<< .. + + Overlap of perturbed states: + 0.183660309257357 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4221261054161204E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.83303026 +# PT2 -0.65510215 0.00000000 +# rPT2 -0.55345452 0.00000000 +# +# E+PT2 -225.48813241 0.00000000 +# E+rPT2 -225.38648478 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.833030256943 + Variance = 2.46317374795991 +/- 0.000000000000000E+000 + PT norm = 0.428556074810937 +/- 0.000000000000000E+000 + PT2 = -0.655102153983429 +/- 0.000000000000000E+000 + rPT2 = -0.553454524798967 +/- 0.000000000000000E+000 + E+PT2 = -225.488132410926 +/- 0.000000000000000E+000 + E+rPT2 = -225.386484781742 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.020943 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.242105 s ] [ CPU TIME: 645.934168 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.904723341584 + Vee = 239.815964688356 + Vecp = 0.000000000000000E+000 + T = 224.751378825073 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.029949 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.495040 s ] [ CPU TIME: 677.088893 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.029953 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.499529 s ] [ CPU TIME: 677.653464 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.029953 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.503640 s ] [ CPU TIME: 678.168640 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.029953 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.554744 s ] [ CPU TIME: 684.631695 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.032173 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.571818 s ] [ CPU TIME: 686.802399 s ] <<<<< .. + +* Energy of state 1 -224.8643901853193 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.032387 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.726655 s ] [ CPU TIME: 706.477096 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.032387 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.727103 s ] [ CPU TIME: 706.537238 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8643901853193 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.170529205726423 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5226514232070228E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.86439019 +# PT2 -0.61624862 0.00000000 +# rPT2 -0.52647009 0.00000000 +# +# E+PT2 -225.48063880 0.00000000 +# E+rPT2 -225.39086028 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.864390185319 + Variance = 2.35491142340333 +/- 0.000000000000000E+000 + PT norm = 0.412951820103052 +/- 0.000000000000000E+000 + PT2 = -0.616248619545154 +/- 0.000000000000000E+000 + rPT2 = -0.526470092783985 +/- 0.000000000000000E+000 + E+PT2 = -225.480638804864 +/- 0.000000000000000E+000 + E+rPT2 = -225.390860278103 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.940272196597 + Vee = 239.767401782138 + Vecp = 0.000000000000000E+000 + T = 224.804130657927 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5535 -225.47622683 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.040085 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.288026 s ] [ CPU TIME: 774.071910 s ] <<<<< .. + +* Energy of state 1 -224.8980589097786 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.040173 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.697640 s ] [ CPU TIME: 808.427316 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.040173 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.698123 s ] [ CPU TIME: 808.490076 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8980589097786 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.158947845375893 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1113522261112943 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.89805891 +# PT2 -0.57993245 0.00000000 +# rPT2 -0.50039564 0.00000000 +# +# E+PT2 -225.47799136 0.00000000 +# E+rPT2 -225.39845455 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.898058909779 + Variance = 2.24413108177683 +/- 0.000000000000000E+000 + PT norm = 0.398682637414640 +/- 0.000000000000000E+000 + PT2 = -0.579932445376833 +/- 0.000000000000000E+000 + rPT2 = -0.500395637034674 +/- 0.000000000000000E+000 + E+PT2 = -225.477991355155 +/- 0.000000000000000E+000 + E+rPT2 = -225.398454546813 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.983202267126 + Vee = 239.721843854181 + Vecp = 0.000000000000000E+000 + T = 224.858949931953 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5265 -225.54419638 + -0.5535 -225.51057579 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.041969 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.402838 s ] [ CPU TIME: 889.744764 s ] <<<<< .. + +* Energy of state 1 -224.9269490948952 +* S^2 of state 1 0.7373551829108676E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.042042 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.827569 s ] [ CPU TIME: 938.917596 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.042042 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.828000 s ] [ CPU TIME: 938.973652 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9269490948952 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.145916505957651 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1606289154013436 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.92694909 +# PT2 -0.54845703 0.00000000 +# rPT2 -0.47861867 0.00000000 +# +# E+PT2 -225.47540613 0.00000000 +# E+rPT2 -225.40556776 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 7.373551829108676E-003 + E = -224.926949094895 + Variance = 2.17717080598568 +/- 0.000000000000000E+000 + PT norm = 0.381990190918106 +/- 0.000000000000000E+000 + PT2 = -0.548457031049871 +/- 0.000000000000000E+000 + rPT2 = -0.478618667414622 +/- 0.000000000000000E+000 + E+PT2 = -225.475406125945 +/- 0.000000000000000E+000 + E+rPT2 = -225.405567762310 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.997044980792 + Vee = 239.675365876987 + Vecp = 0.000000000000000E+000 + T = 224.890380437697 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5004 -225.56190346 + -0.5265 -225.55227178 + -0.5535 -225.52774824 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.047501 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.394876 s ] [ CPU TIME: 999.327102 s ] <<<<< .. + +* Energy of state 1 -224.9567863728268 +* S^2 of state 1 0.7185402832304706E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.047562 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.016684 s ] [ CPU TIME: 1076.856504 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.047562 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.017105 s ] [ CPU TIME: 1076.913961 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9567863728268 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.136993261842146 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2099717378362660 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.95678637 +# PT2 -0.51947477 0.00000000 +# rPT2 -0.45688465 0.00000000 +# +# E+PT2 -225.47626114 0.00000000 +# E+rPT2 -225.41367102 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 7.185402832304706E-003 + E = -224.956786372827 + Variance = 2.08430438775380 +/- 0.000000000000000E+000 + PT norm = 0.370126008059614 +/- 0.000000000000000E+000 + PT2 = -0.519474766607121 +/- 0.000000000000000E+000 + rPT2 = -0.456884648344769 +/- 0.000000000000000E+000 + E+PT2 = -225.476261139434 +/- 0.000000000000000E+000 + E+rPT2 = -225.413671021172 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.962202273336 + Vee = 239.598882958498 + Vecp = 0.000000000000000E+000 + T = 224.902183370799 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4786 -225.58401478 + -0.5004 -225.57327959 + -0.5265 -225.56252172 + -0.5535 -225.54222481 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.051296 GB ] [ VIRT MEM : 11.629353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.027204 s ] [ CPU TIME: 1185.731307 s ] <<<<< .. + +* Energy of state 1 -224.9911147266627 +* S^2 of state 1 0.5042528480034365E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.051514 GB ] [ VIRT MEM : 11.629353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.544273 s ] [ CPU TIME: 1239.772834 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 48 +* Number of unique alpha determinants 47 + +.. >>>>> [ RES MEM : 1.051514 GB ] [ VIRT MEM : 11.629353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.544738 s ] [ CPU TIME: 1239.830284 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9911147266627 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.125074048636979 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2659777578980682 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.99111473 +# PT2 -0.48361015 0.00000000 +# rPT2 -0.42984740 0.00000000 +# +# E+PT2 -225.47472488 0.00000000 +# E+rPT2 -225.42096212 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 5.042528480034365E-003 + E = -224.991114726663 + Variance = 1.98402750202935 +/- 0.000000000000000E+000 + PT norm = 0.353658095675723 +/- 0.000000000000000E+000 + PT2 = -0.483610151084748 +/- 0.000000000000000E+000 + rPT2 = -0.429847396863023 +/- 0.000000000000000E+000 + E+PT2 = -225.474724877747 +/- 0.000000000000000E+000 + E+rPT2 = -225.420962123526 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.969328069512 + Vee = 239.538328368307 + Vecp = 0.000000000000000E+000 + T = 224.935535403329 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4569 -225.53687854 + -0.4786 -225.55621767 + -0.5004 -225.56030770 + -0.5265 -225.55802955 + -0.5535 -225.54556712 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.058144 GB ] [ VIRT MEM : 11.807240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.415778 s ] [ CPU TIME: 1341.035250 s ] <<<<< .. + +* Energy of state 1 -225.0337726408368 +* S^2 of state 1 0.1026658766366793E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.058506 GB ] [ VIRT MEM : 11.807240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.259773 s ] [ CPU TIME: 1431.874263 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 84 +* Number of unique alpha determinants 85 + +.. >>>>> [ RES MEM : 1.058514 GB ] [ VIRT MEM : 11.807240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.260373 s ] [ CPU TIME: 1431.933489 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0337726408368 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.111353322788923 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3338192029690075 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.03377264 +# PT2 -0.44005755 0.00000000 +# rPT2 -0.39596548 0.00000000 +# +# E+PT2 -225.47383019 0.00000000 +# E+rPT2 -225.42973812 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.026658766366793E-002 + E = -225.033772640837 + Variance = 1.84858981385270 +/- 0.000000000000000E+000 + PT norm = 0.333696453066141 +/- 0.000000000000000E+000 + PT2 = -0.440057553286572 +/- 0.000000000000000E+000 + rPT2 = -0.395965481240704 +/- 0.000000000000000E+000 + E+PT2 = -225.473830194123 +/- 0.000000000000000E+000 + E+rPT2 = -225.429738122078 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.001716784267 + Vee = 239.485506384085 + Vecp = 0.000000000000000E+000 + T = 224.978088188133 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4298 -225.53229999 + -0.4569 -225.53414141 + -0.4786 -225.54428261 + -0.5004 -225.54955551 + -0.5265 -225.55086683 + -0.5535 -225.54424701 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.069027 GB ] [ VIRT MEM : 12.024616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.349323 s ] [ CPU TIME: 1632.605519 s ] <<<<< .. + +* Energy of state 1 -225.0830017556264 +* S^2 of state 1 0.1835873423267773E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.069191 GB ] [ VIRT MEM : 12.024616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.315808 s ] [ CPU TIME: 1711.607845 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 129 +* Number of unique alpha determinants 130 + +.. >>>>> [ RES MEM : 1.069191 GB ] [ VIRT MEM : 12.024616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.316380 s ] [ CPU TIME: 1711.684614 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0830017556264 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 9.561716919013447E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4089482181218041 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.08300176 +# PT2 -0.39214410 0.00000000 +# rPT2 -0.35792073 0.00000000 +# +# E+PT2 -225.47514585 0.00000000 +# E+rPT2 -225.44092248 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.835873423267773E-002 + E = -225.083001755626 + Variance = 1.71341216054194 +/- 0.000000000000000E+000 + PT norm = 0.309220259992993 +/- 0.000000000000000E+000 + PT2 = -0.392144095151472 +/- 0.000000000000000E+000 + rPT2 = -0.357920728315475 +/- 0.000000000000000E+000 + E+PT2 = -225.475145850778 +/- 0.000000000000000E+000 + E+rPT2 = -225.440922483942 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.038159520150 + Vee = 239.426658976022 + Vecp = 0.000000000000000E+000 + T = 225.024149217289 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3960 -225.54614369 + -0.4298 -225.54017264 + -0.4569 -225.53874391 + -0.4786 -225.54333996 + -0.5004 -225.54664903 + -0.5265 -225.54803760 + -0.5535 -225.54412386 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.087002 GB ] [ VIRT MEM : 12.573650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.730589 s ] [ CPU TIME: 1885.568683 s ] <<<<< .. + +* Energy of state 1 -225.1410189013500 +* S^2 of state 1 0.1880001236984797E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.087002 GB ] [ VIRT MEM : 12.573650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.053194 s ] [ CPU TIME: 1916.733807 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 206 +* Number of unique alpha determinants 206 + +.. >>>>> [ RES MEM : 1.087067 GB ] [ VIRT MEM : 12.573650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.054047 s ] [ CPU TIME: 1916.845546 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.1410189013500 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 8.023347820693548E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4937336911496058 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.14101890 +# PT2 -0.33856777 0.00000000 +# rPT2 -0.31342092 0.00000000 +# +# E+PT2 -225.47958667 0.00000000 +# E+rPT2 -225.45443982 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.880001236984797E-002 + E = -225.141018901350 + Variance = 1.53573884119434 +/- 0.000000000000000E+000 + PT norm = 0.283255146832208 +/- 0.000000000000000E+000 + PT2 = -0.338567771518672 +/- 0.000000000000000E+000 + rPT2 = -0.313420920892635 +/- 0.000000000000000E+000 + E+PT2 = -225.479586672869 +/- 0.000000000000000E+000 + E+rPT2 = -225.454439822243 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.035445373896 + Vee = 239.337428598239 + Vecp = 0.000000000000000E+000 + T = 225.052648303094 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3579 -225.54964510 + -0.3960 -225.54821006 + -0.4298 -225.54459426 + -0.4569 -225.54279587 + -0.4786 -225.54480046 + -0.5004 -225.54662267 + -0.5265 -225.54752079 + =========== =================== + +* Number of unique alpha determinants 347 +* Number of unique beta determinants 347 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.093487 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.695250 s ] [ CPU TIME: 2124.711165 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.696210 s ] [ CPU TIME: 2124.836972 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.704264 s ] [ CPU TIME: 2125.860086 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.705073 s ] [ CPU TIME: 2125.961838 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.709964 s ] [ CPU TIME: 2126.585238 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.710212 s ] [ CPU TIME: 2126.617204 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3757849335670471E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.1410189014 0.018800 0.149E-01 + 1 -225.2003244307 0.017612 0.227E-03 + 2 -225.2011896509 0.018047 0.115E-04 + 3 -225.2012379070 0.018140 0.609E-06 + 4 -225.2012402777 0.018166 0.305E-07 + 5 -225.2012404009 0.018176 0.138E-08 + 6 -225.2012404069 0.018176 0.730E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.095840 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.733406 s ] [ CPU TIME: 2129.572585 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.095840 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.733676 s ] [ CPU TIME: 2129.607361 s ] <<<<< .. + +* Energy of state 1 -225.2012404069192 +* S^2 of state 1 0.1817583231792840E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.096169 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.151251 s ] [ CPU TIME: 2180.876654 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.096169 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.157979 s ] [ CPU TIME: 2181.734987 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.2012404069192 + +.. >>>>> [ RES MEM : 1.096302 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.159786 s ] [ CPU TIME: 2181.966380 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + +.. >>>>> [ RES MEM : 1.096302 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.166007 s ] [ CPU TIME: 2182.759942 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3234620243310928E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.485288 0.356E-03 1.349892 0.297E-02 0.064923 0.532E-04 1.0442 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.492396497855156E-002 + ------- + +.. >>>>> [ RES MEM : 1.117058 GB ] [ VIRT MEM : 12.652966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.466221 s ] [ CPU TIME: 2346.317719 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.117058 GB ] [ VIRT MEM : 12.652966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.473161 s ] [ CPU TIME: 2347.213939 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5784127437653442 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.20124041 +# PT2 -0.28399538 0.00007400 +# rPT2 -0.26668137 0.00006949 +# +# E+PT2 -225.48523579 0.00007400 +# E+rPT2 -225.46792178 0.00006949 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.817583231792840E-002 + E = -225.201240406919 + Variance = 1.34913217070811 +/- 5.587343278452881E-004 + PT norm = 0.254801815100583 +/- 2.651572406927596E-005 + PT2 = -0.283995381818384 +/- 7.399813069797004E-005 + rPT2 = -0.266681369898651 +/- 6.948677382751963E-005 + E+PT2 = -225.485235788738 +/- 7.399813069797004E-005 + E+rPT2 = -225.467921776818 +/- 6.948677382751963E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.032366018253 + Vee = 239.245305805292 + Vecp = 0.000000000000000E+000 + T = 225.081470234829 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3134 -225.54484562 + -0.3579 -225.54693416 + -0.3960 -225.54702861 + -0.4298 -225.54526455 + -0.4569 -225.54406184 + -0.4786 -225.54514551 + -0.5004 -225.54628473 + =========== =================== + +* Number of unique alpha determinants 608 +* Number of unique beta determinants 608 + +.. >>>>> [ RES MEM : 1.120037 GB ] [ VIRT MEM : 12.652966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.858408 s ] [ CPU TIME: 2396.172400 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6920728832483292E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.2012404069 0.018176 0.148E-01 + 1 -225.2583247411 0.016274 0.252E-03 + 2 -225.2593389619 0.016526 0.221E-04 + 3 -225.2593988761 0.016530 0.120E-05 + 4 -225.2594032056 0.016512 0.619E-07 + 5 -225.2594034577 0.016506 0.339E-08 + 6 -225.2594034718 0.016505 0.183E-09 + 7 -225.2594034726 0.016504 0.107E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.122082 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.890360 s ] [ CPU TIME: 2400.253516 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.122082 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.890611 s ] [ CPU TIME: 2400.289606 s ] <<<<< .. + +* Energy of state 1 -225.2594034725857 +* S^2 of state 1 0.1650439771252448E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.122585 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.131952 s ] [ CPU TIME: 2477.956564 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.122963 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.138112 s ] [ CPU TIME: 2478.743493 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.2594034725857 + +.. >>>>> [ RES MEM : 1.122963 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.139994 s ] [ CPU TIME: 2478.984365 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + +.. >>>>> [ RES MEM : 1.122963 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.144855 s ] [ CPU TIME: 2479.604836 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5690028220415115E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.495130 0.742E-03 1.192978 0.670E-02 0.051038 0.842E-04 1.8853 + 58 -225.495352 0.293E-04 1.194582 0.290E-03 0.051068 0.351E-05 2.8854 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.106663955801231E-002 + ------- + +.. >>>>> [ RES MEM : 1.182842 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.261933 s ] [ CPU TIME: 2873.814956 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.182842 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.267301 s ] [ CPU TIME: 2874.509452 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6538603864660328 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.25940347 +# PT2 -0.23594473 0.00001875 +# rPT2 -0.22448123 0.00001784 +# +# E+PT2 -225.49534820 0.00001875 +# E+rPT2 -225.48388470 0.00001784 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.650439771252448E-002 + E = -225.259403472586 + Variance = 1.19458097092092 +/- 1.860006293836113E-004 + PT norm = 0.225979290108656 +/- 5.065266791015501E-006 + PT2 = -0.235944728667421 +/- 1.874913363907086E-005 + rPT2 = -0.224481226772299 +/- 1.783819686918722E-005 + E+PT2 = -225.495348201253 +/- 1.874913363907086E-005 + E+rPT2 = -225.483884699358 +/- 1.783819686918722E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.050142995056 + Vee = 239.171790617070 + Vecp = 0.000000000000000E+000 + T = 225.114599334187 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2667 -225.56879854 + -0.3134 -225.55733455 + -0.3579 -225.55424480 + -0.3960 -225.55250965 + -0.4298 -225.55034363 + -0.4569 -225.54880675 + -0.4786 -225.54899783 + =========== =================== + +* Number of unique alpha determinants 1087 +* Number of unique beta determinants 1087 + +.. >>>>> [ RES MEM : 1.183819 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.597876 s ] [ CPU TIME: 2916.586975 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1302078366279602E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.2594034726 0.016504 0.139E-01 + 1 -225.3159523580 0.014207 0.299E-03 + 2 -225.3170860522 0.014529 0.332E-04 + 3 -225.3171581160 0.014481 0.144E-05 + 4 -225.3171637645 0.014503 0.114E-06 + 5 -225.3171642425 0.014519 0.946E-08 + 6 -225.3171642820 0.014523 0.777E-09 + 7 -225.3171642852 0.014524 0.590E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.187756 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.743287 s ] [ CPU TIME: 2935.095202 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.187756 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.743549 s ] [ CPU TIME: 2935.132369 s ] <<<<< .. + +* Energy of state 1 -225.3171642851937 +* S^2 of state 1 0.1452424601414231E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.187813 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.420215 s ] [ CPU TIME: 3005.201000 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 80 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.187813 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.425037 s ] [ CPU TIME: 3005.817832 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.3171642851937 + +.. >>>>> [ RES MEM : 1.188053 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.427516 s ] [ CPU TIME: 3006.135930 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 80 + +.. >>>>> [ RES MEM : 1.188053 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.430822 s ] [ CPU TIME: 3006.557649 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1060080245137215 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.509595 0.378E-03 1.057858 0.248E-02 0.038750 0.920E-04 3.5742 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.866137830784068E-002 + ------- + +.. >>>>> [ RES MEM : 1.304386 GB ] [ VIRT MEM : 12.795109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.353386 s ] [ CPU TIME: 3499.073593 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 80 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.304386 GB ] [ VIRT MEM : 12.795109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.357106 s ] [ CPU TIME: 3499.556758 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7232045197696205 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.31716429 +# PT2 -0.19153382 0.00006285 +# rPT2 -0.18440449 0.00006051 +# +# E+PT2 -225.50869810 0.00006285 +# E+rPT2 -225.50156877 0.00006051 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.452424601414231E-002 + E = -225.317164285194 + Variance = 1.04887547344167 +/- 5.979516743033160E-004 + PT norm = 0.196624968678550 +/- 2.089765735743363E-005 + PT2 = -0.191533818671525 +/- 6.285335187434780E-005 + rPT2 = -0.184404487036542 +/- 6.051380477509119E-005 + E+PT2 = -225.508698103865 +/- 6.285335187434780E-005 + E+rPT2 = -225.501568772230 +/- 6.051380477509119E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.062153346387 + Vee = 239.098120029549 + Vecp = 0.000000000000000E+000 + T = 225.142519460432 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2245 -225.58293823 + -0.2667 -225.57648814 + -0.3134 -225.56728500 + -0.3579 -225.56264503 + -0.3960 -225.55980389 + -0.4298 -225.55717202 + -0.4569 -225.55525700 + =========== =================== + +* Number of unique alpha determinants 2007 +* Number of unique beta determinants 2008 + +.. >>>>> [ RES MEM : 1.306534 GB ] [ VIRT MEM : 12.795109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.682238 s ] [ CPU TIME: 3540.855817 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2502668276429176E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.3171642852 0.014524 0.115E-01 + 1 -225.3653345709 0.011024 0.279E-03 + 2 -225.3663910481 0.011418 0.354E-04 + 3 -225.3664676795 0.011418 0.243E-05 + 4 -225.3664764619 0.011428 0.225E-06 + 5 -225.3664774114 0.011434 0.237E-07 + 6 -225.3664775071 0.011435 0.200E-08 + 7 -225.3664775151 0.011435 0.175E-09 + 8 -225.3664775158 0.011435 0.172E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.315945 GB ] [ VIRT MEM : 12.807350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.777763 s ] [ CPU TIME: 3553.064681 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.312923 GB ] [ VIRT MEM : 12.802456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.778509 s ] [ CPU TIME: 3553.167944 s ] <<<<< .. + +* Energy of state 1 -225.3664775158259 +* S^2 of state 1 0.1143471234124656E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.312046 GB ] [ VIRT MEM : 12.800003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.239276 s ] [ CPU TIME: 3608.342816 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 92 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.312046 GB ] [ VIRT MEM : 12.800003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.244116 s ] [ CPU TIME: 3608.961699 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -225.3664775158259 + +.. >>>>> [ RES MEM : 1.308483 GB ] [ VIRT MEM : 12.798546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.247975 s ] [ CPU TIME: 3609.456248 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 92 + +.. >>>>> [ RES MEM : 1.308483 GB ] [ VIRT MEM : 12.798546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.250077 s ] [ CPU TIME: 3609.723609 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10544 +* Number of fragmented tasks 304 +* Number of threads for PT2 128 +* Memory (Gb) 0.2042892307043075 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.520505 0.948E-03 0.916252 0.631E-02 0.028676 0.149E-03 3.5475 + 29 -225.521146 0.117E-03 0.923924 0.109E-02 0.028708 0.144E-04 4.6415 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.870400549123461E-002 + ------- + +.. >>>>> [ RES MEM : 1.545410 GB ] [ VIRT MEM : 13.026073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.375046 s ] [ CPU TIME: 4261.828717 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 92 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.545410 GB ] [ VIRT MEM : 13.026073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.378016 s ] [ CPU TIME: 4262.211718 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7793895130213392 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.36647752 +# PT2 -0.15465193 0.00009627 +# rPT2 -0.15033666 0.00009359 +# +# E+PT2 -225.52112944 0.00009627 +# E+rPT2 -225.51681418 0.00009359 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.143471234124656E-002 + E = -225.366477515826 + Variance = 0.923921812691236 +/- 8.956835366370385E-004 + PT norm = 0.169422564882115 +/- 3.516572265918691E-005 + PT2 = -0.154651928091763 +/- 9.627456020661036E-005 + rPT2 = -0.150336663672183 +/- 9.358820388828620E-005 + E+PT2 = -225.521129443918 +/- 9.627456020661036E-005 + E+rPT2 = -225.516814179498 +/- 9.358820388828620E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.084494796929 + Vee = 239.049057496361 + Vecp = 0.000000000000000E+000 + T = 225.164610213530 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1844 -225.58409008 + -0.2245 -225.58352857 + -0.2667 -225.57962621 + -0.3134 -225.57287739 + -0.3579 -225.56847542 + -0.3960 -225.56548132 + -0.4298 -225.56281636 + =========== =================== + +* Number of unique alpha determinants 3879 +* Number of unique beta determinants 3884 + +.. >>>>> [ RES MEM : 1.547634 GB ] [ VIRT MEM : 13.026073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.798873 s ] [ CPU TIME: 4315.688310 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4921694472432137E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.3664775158 0.011435 0.895E-02 + 1 -225.4057967389 0.007199 0.275E-03 + 2 -225.4067696582 0.007281 0.492E-04 + 3 -225.4068525033 0.007193 0.277E-05 + 4 -225.4068620788 0.007153 0.250E-06 + 5 -225.4068631462 0.007140 0.330E-07 + 6 -225.4068632943 0.007134 0.453E-08 + 7 -225.4068633143 0.007131 0.576E-09 + 8 -225.4068633167 0.007131 0.696E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.563351 GB ] [ VIRT MEM : 13.052460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.999028 s ] [ CPU TIME: 4341.300309 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.554211 GB ] [ VIRT MEM : 13.036819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.000549 s ] [ CPU TIME: 4341.500353 s ] <<<<< .. + +* Energy of state 1 -225.4068633167113 +* S^2 of state 1 0.7130788404169247E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.555515 GB ] [ VIRT MEM : 13.036819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.606571 s ] [ CPU TIME: 4413.297891 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.555515 GB ] [ VIRT MEM : 13.036819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.612497 s ] [ CPU TIME: 4414.057125 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -225.4068633167113 + +.. >>>>> [ RES MEM : 1.547302 GB ] [ VIRT MEM : 13.029808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.618401 s ] [ CPU TIME: 4414.812993 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.543606 GB ] [ VIRT MEM : 13.026073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.620032 s ] [ CPU TIME: 4415.022889 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21180 +* Number of fragmented tasks 350 +* Number of threads for PT2 128 +* Memory (Gb) 0.4007848486304283 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.533008 0.638E-03 0.821915 0.487E-02 0.021345 0.833E-04 5.0435 + 24 -225.532839 0.222E-03 0.820843 0.207E-02 0.021324 0.265E-04 6.1022 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.134451584734779E-002 + ------- + +.. >>>>> [ RES MEM : 2.010239 GB ] [ VIRT MEM : 13.490070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.444347 s ] [ CPU TIME: 5283.245585 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.010239 GB ] [ VIRT MEM : 13.490070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.445599 s ] [ CPU TIME: 5283.409068 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8223344300331528 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.40686332 +# PT2 -0.12610965 0.00019177 +# rPT2 -0.12347415 0.00018776 +# +# E+PT2 -225.53297296 0.00019177 +# E+rPT2 -225.53033747 0.00018776 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 7.130788404169247E-003 + E = -225.406863316711 + Variance = 0.821753214992551 +/- 1.780799276841464E-003 + PT norm = 0.146097624372704 +/- 8.183011272113602E-005 + PT2 = -0.126109648225600 +/- 1.917666904913689E-004 + rPT2 = -0.123474152226661 +/- 1.877590641706944E-004 + E+PT2 = -225.532972964937 +/- 1.917666904913689E-004 + E+rPT2 = -225.530337468938 +/- 1.877590641706944E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.079447695840 + Vee = 238.989559907580 + Vecp = 0.000000000000000E+000 + T = 225.178674900336 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1503 -225.59249758 + -0.1844 -225.58819147 + -0.2245 -225.58624051 + -0.2667 -225.58286388 + -0.3134 -225.57736042 + -0.3579 -225.57329611 + -0.3960 -225.57035037 + =========== =================== + +* Number of unique alpha determinants 7499 +* Number of unique beta determinants 7498 + +.. >>>>> [ RES MEM : 2.013828 GB ] [ VIRT MEM : 13.490070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.862782 s ] [ CPU TIME: 5336.484834 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9687836468219757E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4068633167 0.007131 0.626E-02 + 1 -225.4360753451 0.004802 0.253E-03 + 2 -225.4368078956 0.004904 0.552E-04 + 3 -225.4368888878 0.004889 0.334E-05 + 4 -225.4369002224 0.004875 0.355E-06 + 5 -225.4369017932 0.004869 0.556E-07 + 6 -225.4369020518 0.004866 0.895E-08 + 7 -225.4369020939 0.004864 0.136E-08 + 8 -225.4369020998 0.004864 0.182E-09 + 9 -225.4369021006 0.004863 0.221E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.047611 GB ] [ VIRT MEM : 13.543793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.672462 s ] [ CPU TIME: 5439.946357 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.027466 GB ] [ VIRT MEM : 13.511559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.675353 s ] [ CPU TIME: 5440.320200 s ] <<<<< .. + +* Energy of state 1 -225.4369021006238 +* S^2 of state 1 0.4863311775591259E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.007633 GB ] [ VIRT MEM : 13.490952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.698459 s ] [ CPU TIME: 5532.394496 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.007633 GB ] [ VIRT MEM : 13.490952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.707819 s ] [ CPU TIME: 5533.594013 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -225.4369021006238 + +.. >>>>> [ RES MEM : 2.008549 GB ] [ VIRT MEM : 13.490952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.722083 s ] [ CPU TIME: 5535.418883 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.008549 GB ] [ VIRT MEM : 13.490952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.723447 s ] [ CPU TIME: 5535.596863 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 46979 +* Number of fragmented tasks 4948 +* Number of threads for PT2 128 +* Memory (Gb) 0.7937756076455116 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.543068 0.540E-03 0.745682 0.765E-02 0.016431 0.568E-04 5.9664 + 17 -225.543086 0.225E-03 0.741594 0.213E-02 0.016494 0.318E-04 6.9915 + 20 -225.543286 0.291E-03 0.744169 0.281E-02 0.016504 0.355E-04 8.1042 + 27 -225.543341 0.196E-03 0.745999 0.191E-02 0.016492 0.231E-04 9.4318 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.649155570966432E-002 + ------- + +.. >>>>> [ RES MEM : 2.657936 GB ] [ VIRT MEM : 14.120949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.001006 s ] [ CPU TIME: 6843.489698 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.657936 GB ] [ VIRT MEM : 14.120949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.002345 s ] [ CPU TIME: 6843.664637 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8517571363266392 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.43690210 +# PT2 -0.10642170 0.00018947 +# rPT2 -0.10469511 0.00018639 +# +# E+PT2 -225.54332380 0.00018947 +# E+rPT2 -225.54159722 0.00018639 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.863311775591259E-003 + E = -225.436902100624 + Variance = 0.745714204169173 +/- 1.864348911139034E-003 + PT norm = 0.128419452224592 +/- 8.647533943761055E-005 + PT2 = -0.106421699892308 +/- 1.894668958619394E-004 + rPT2 = -0.104695114577720 +/- 1.863929855567397E-004 + E+PT2 = -225.543323800516 +/- 1.894668958619394E-004 + E+rPT2 = -225.541597215202 +/- 1.863929855567397E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.094479511098 + Vee = 238.954576698745 + Vecp = 0.000000000000000E+000 + T = 225.198651140516 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1235 -225.60437149 + -0.1503 -225.59774831 + -0.1844 -225.59271532 + -0.2245 -225.58983355 + -0.2667 -225.58643481 + -0.3134 -225.58150997 + -0.3579 -225.57765836 + =========== =================== + +* Number of unique alpha determinants 14131 +* Number of unique beta determinants 14131 + +.. >>>>> [ RES MEM : 2.663231 GB ] [ VIRT MEM : 14.120949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.425389 s ] [ CPU TIME: 6897.561526 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1890623420476913 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4369021006 0.004863 0.428E-02 + 1 -225.4587512975 0.003513 0.246E-03 + 2 -225.4593499571 0.003628 0.518E-04 + 3 -225.4594290015 0.003646 0.299E-05 + 4 -225.4594396284 0.003644 0.292E-06 + 5 -225.4594409241 0.003645 0.351E-07 + 6 -225.4594410810 0.003645 0.488E-08 + 7 -225.4594411039 0.003645 0.777E-09 + 8 -225.4594411075 0.003644 0.137E-09 + 9 -225.4594411081 0.003644 0.237E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.761536 GB ] [ VIRT MEM : 14.227150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.984408 s ] [ CPU TIME: 7096.505873 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.721241 GB ] [ VIRT MEM : 14.162689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.989721 s ] [ CPU TIME: 7097.188421 s ] <<<<< .. + +* Energy of state 1 -225.4594411081344 +* S^2 of state 1 0.3644196034667221E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.680882 GB ] [ VIRT MEM : 14.119717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.935183 s ] [ CPU TIME: 7193.450514 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.680882 GB ] [ VIRT MEM : 14.119717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.951218 s ] [ CPU TIME: 7195.500959 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -225.4594411081344 + +.. >>>>> [ RES MEM : 2.694984 GB ] [ VIRT MEM : 14.133240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.968890 s ] [ CPU TIME: 7197.762341 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.694984 GB ] [ VIRT MEM : 14.133240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.970395 s ] [ CPU TIME: 7197.958387 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 96256 +* Number of fragmented tasks 6043 +* Number of threads for PT2 128 +* Memory (Gb) 1.579757125675678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.550359 0.134E-02 0.666258 0.128E-01 0.013213 0.209E-03 7.5186 + 4 -225.550934 0.981E-03 0.672736 0.103E-01 0.013256 0.130E-03 9.2643 + 5 -225.550725 0.712E-03 0.673502 0.755E-02 0.013191 0.114E-03 10.8842 + 6 -225.551162 0.711E-03 0.677421 0.707E-02 0.013244 0.107E-03 12.1215 + 7 -225.551104 0.571E-03 0.677672 0.618E-02 0.013225 0.778E-04 13.5317 + 8 -225.551150 0.493E-03 0.678154 0.534E-02 0.013230 0.671E-04 14.9628 + 9 -225.551480 0.551E-03 0.681084 0.585E-02 0.013268 0.630E-04 16.4084 + 11 -225.551542 0.485E-03 0.682159 0.512E-02 0.013269 0.530E-04 17.4531 + 13 -225.551461 0.429E-03 0.681523 0.444E-02 0.013261 0.461E-04 19.0144 + 15 -225.551319 0.409E-03 0.679823 0.417E-02 0.013252 0.449E-04 20.8361 + 18 -225.551440 0.357E-03 0.680718 0.365E-02 0.013270 0.378E-04 22.2059 + 19 -225.551397 0.340E-03 0.680255 0.348E-02 0.013265 0.360E-04 23.2603 + 21 -225.551502 0.295E-03 0.681931 0.317E-02 0.013266 0.304E-04 24.5318 + 23 -225.551508 0.267E-03 0.682006 0.280E-02 0.013267 0.285E-04 25.5424 + 25 -225.551434 0.256E-03 0.681528 0.262E-02 0.013255 0.282E-04 26.6434 + 27 -225.551604 0.263E-03 0.683014 0.244E-02 0.013276 0.318E-04 28.0589 + 29 -225.551561 0.250E-03 0.682659 0.238E-02 0.013270 0.297E-04 29.8619 + 31 -225.551651 0.241E-03 0.683574 0.233E-02 0.013279 0.275E-04 31.1015 + 33 -225.551664 0.222E-03 0.683466 0.220E-02 0.013283 0.242E-04 32.3697 + 35 -225.551699 0.208E-03 0.683892 0.205E-02 0.013284 0.227E-04 33.7160 + 38 -225.551563 0.206E-03 0.682274 0.206E-02 0.013275 0.220E-04 34.9562 + 41 -225.551587 0.186E-03 0.682406 0.183E-02 0.013279 0.208E-04 36.3988 + 43 -225.551547 0.180E-03 0.681900 0.178E-02 0.013276 0.199E-04 37.9995 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.327586704770217E-002 + ------- + +.. >>>>> [ RES MEM : 3.925926 GB ] [ VIRT MEM : 15.387787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.933853 s ] [ CPU TIME: 12171.933916 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.925926 GB ] [ VIRT MEM : 15.387787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.936036 s ] [ CPU TIME: 12172.215732 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8728651313549498 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.45944111 +# PT2 -0.09210613 0.00016511 +# rPT2 -0.09089937 0.00016295 +# +# E+PT2 -225.55154724 0.00016511 +# E+rPT2 -225.55034047 0.00016295 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.644196034667221E-003 + E = -225.459441108134 + Variance = 0.681951173147340 +/- 1.645957673945873E-003 + PT norm = 0.115220948823129 +/- 7.948797689049731E-005 + PT2 = -9.210613463105015E-002 +/- 1.651133753891996E-004 + rPT2 = -9.089936672370590E-002 +/- 1.629500718992516E-004 + E+PT2 = -225.551547242765 +/- 1.651133753891996E-004 + E+rPT2 = -225.550340474858 +/- 1.629500718992516E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.101996155344 + Vee = 238.913899671409 + Vecp = 0.000000000000000E+000 + T = 225.224305804588 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1047 -225.60794930 + -0.1235 -225.60597812 + -0.1503 -225.60083583 + -0.1844 -225.59603455 + -0.2245 -225.59285445 + -0.2667 -225.58949507 + -0.3134 -225.58497225 + =========== =================== + +* Number of unique alpha determinants 25521 +* Number of unique beta determinants 25521 + +.. >>>>> [ RES MEM : 3.924595 GB ] [ VIRT MEM : 15.379887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 102.268628 s ] [ CPU TIME: 12340.027323 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3635937944054604 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4594411081 0.003644 0.296E-02 + 1 -225.4763006116 0.002711 0.249E-03 + 2 -225.4767750365 0.002792 0.434E-04 + 3 -225.4768528240 0.002814 0.312E-05 + 4 -225.4768651052 0.002813 0.376E-06 + 5 -225.4768669844 0.002817 0.565E-07 + 6 -225.4768672614 0.002818 0.920E-08 + 7 -225.4768673064 0.002818 0.155E-08 + 8 -225.4768673137 0.002818 0.267E-09 + 9 -225.4768673150 0.002818 0.457E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.971031 GB ] [ VIRT MEM : 15.486935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.040856 s ] [ CPU TIME: 13079.476758 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.812420 GB ] [ VIRT MEM : 15.272079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.057525 s ] [ CPU TIME: 13081.628389 s ] <<<<< .. + +* Energy of state 1 -225.4768673150382 +* S^2 of state 1 0.2818300206838018E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.798889 GB ] [ VIRT MEM : 15.264259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.531847 s ] [ CPU TIME: 13168.526514 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.800518 GB ] [ VIRT MEM : 15.264259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.585504 s ] [ CPU TIME: 13175.396913 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -225.4768673150382 + +.. >>>>> [ RES MEM : 3.808453 GB ] [ VIRT MEM : 15.271957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.633023 s ] [ CPU TIME: 13181.478654 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.808632 GB ] [ VIRT MEM : 15.271957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.635622 s ] [ CPU TIME: 13181.811777 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 +* Number of tasks 189781 +* Number of fragmented tasks 6966 +* Number of threads for PT2 128 +* Memory (Gb) 3.151720127202570 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.558349 0.276E-03 0.627710 0.892E-02 0.011129 0.610E-04 19.0246 + 4 -225.557880 0.676E-03 0.620894 0.104E-01 0.011120 0.404E-04 22.9446 + 5 -225.558342 0.693E-03 0.629443 0.118E-01 0.011109 0.339E-04 26.8773 + 6 -225.558638 0.637E-03 0.629831 0.945E-02 0.011176 0.777E-04 31.1159 + 7 -225.558705 0.538E-03 0.630443 0.794E-02 0.011185 0.658E-04 33.9729 + 8 -225.558701 0.498E-03 0.631429 0.728E-02 0.011173 0.535E-04 37.1871 + 9 -225.558169 0.691E-03 0.625528 0.889E-02 0.011132 0.577E-04 40.4801 + 11 -225.558009 0.557E-03 0.623122 0.703E-02 0.011128 0.443E-04 42.7870 + 12 -225.557963 0.510E-03 0.622535 0.643E-02 0.011123 0.407E-04 45.3151 + 14 -225.558289 0.446E-03 0.626702 0.556E-02 0.011143 0.360E-04 48.4089 + 15 -225.558507 0.438E-03 0.628754 0.511E-02 0.011163 0.425E-04 50.3868 + 17 -225.558253 0.396E-03 0.626203 0.449E-02 0.011137 0.384E-04 51.6524 + 18 -225.558212 0.375E-03 0.625993 0.423E-02 0.011129 0.369E-04 53.9911 + 19 -225.558088 0.376E-03 0.624734 0.420E-02 0.011117 0.371E-04 56.2151 + 20 -225.558079 0.342E-03 0.625084 0.379E-02 0.011111 0.356E-04 58.5982 + 22 -225.558123 0.314E-03 0.626022 0.355E-02 0.011109 0.323E-04 60.2683 + 23 -225.558152 0.316E-03 0.626359 0.352E-02 0.011112 0.334E-04 61.3262 + 24 -225.558210 0.308E-03 0.627088 0.344E-02 0.011116 0.322E-04 62.7396 + 25 -225.558162 0.311E-03 0.626488 0.333E-02 0.011112 0.336E-04 64.3055 + 27 -225.558300 0.319E-03 0.627437 0.324E-02 0.011132 0.367E-04 66.8534 + 28 -225.558447 0.379E-03 0.628481 0.378E-02 0.011153 0.420E-04 68.9212 + 29 -225.558461 0.380E-03 0.628483 0.378E-02 0.011156 0.416E-04 70.6325 + 30 -225.558445 0.367E-03 0.628191 0.366E-02 0.011156 0.402E-04 72.9955 + 32 -225.558542 0.343E-03 0.629290 0.342E-02 0.011163 0.379E-04 74.9202 + 33 -225.558527 0.333E-03 0.628937 0.334E-02 0.011164 0.367E-04 76.2409 + 34 -225.558421 0.340E-03 0.628105 0.334E-02 0.011150 0.384E-04 78.1721 + 36 -225.558466 0.314E-03 0.628294 0.313E-02 0.011158 0.348E-04 80.0098 + 38 -225.558436 0.305E-03 0.627958 0.297E-02 0.011155 0.348E-04 81.0831 + 40 -225.558346 0.291E-03 0.626809 0.285E-02 0.011150 0.327E-04 82.8664 + 41 -225.558399 0.279E-03 0.627364 0.278E-02 0.011154 0.308E-04 84.2782 + 42 -225.558350 0.277E-03 0.626832 0.277E-02 0.011150 0.304E-04 85.8618 + 43 -225.558356 0.270E-03 0.626903 0.270E-02 0.011149 0.297E-04 87.3400 + 45 -225.558405 0.258E-03 0.627543 0.259E-02 0.011152 0.283E-04 88.7532 + 47 -225.558368 0.249E-03 0.627314 0.249E-02 0.011147 0.273E-04 90.7618 + 49 -225.558354 0.224E-03 0.627106 0.222E-02 0.011146 0.251E-04 92.3161 + 51 -225.558392 0.220E-03 0.627392 0.216E-02 0.011151 0.250E-04 94.1049 + 53 -225.558377 0.216E-03 0.627132 0.213E-02 0.011152 0.241E-04 95.3226 + 55 -225.558431 0.203E-03 0.627525 0.206E-02 0.011159 0.219E-04 96.9205 + 58 -225.558437 0.196E-03 0.627602 0.202E-02 0.011160 0.206E-04 98.4060 + 61 -225.558499 0.190E-03 0.628123 0.194E-02 0.011168 0.201E-04 99.9225 + 63 -225.558549 0.183E-03 0.628671 0.187E-02 0.011172 0.195E-04 101.5658 + 67 -225.558516 0.175E-03 0.628288 0.179E-02 0.011169 0.187E-04 102.6126 + 69 -225.558471 0.169E-03 0.627917 0.173E-02 0.011163 0.182E-04 104.0327 + 71 -225.558517 0.173E-03 0.628343 0.176E-02 0.011168 0.185E-04 105.6240 + 74 -225.558509 0.171E-03 0.628272 0.175E-02 0.011167 0.181E-04 107.0516 + 76 -225.558444 0.173E-03 0.627733 0.177E-02 0.011159 0.183E-04 108.5794 + 78 -225.558424 0.169E-03 0.627410 0.174E-02 0.011159 0.179E-04 109.9250 + 80 -225.558460 0.167E-03 0.627843 0.173E-02 0.011162 0.177E-04 111.0654 + 83 -225.558469 0.168E-03 0.627893 0.172E-02 0.011164 0.177E-04 112.4096 + 85 -225.558459 0.166E-03 0.627773 0.170E-02 0.011163 0.176E-04 113.8967 + 87 -225.558427 0.164E-03 0.627434 0.168E-02 0.011160 0.173E-04 115.6649 + 91 -225.558449 0.164E-03 0.627806 0.167E-02 0.011161 0.173E-04 117.6514 + 93 -225.558442 0.161E-03 0.627831 0.165E-02 0.011158 0.168E-04 118.7413 + 95 -225.558441 0.157E-03 0.627872 0.161E-02 0.011158 0.165E-04 119.8064 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.115757771875510E-002 + ------- + +.. >>>>> [ RES MEM : 5.348789 GB ] [ VIRT MEM : 16.809441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.345014 s ] [ CPU TIME: 28574.311512 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.348789 GB ] [ VIRT MEM : 16.809441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.353025 s ] [ CPU TIME: 28575.337488 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8882926977202177 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47686732 +# PT2 -0.08157332 0.00015744 +# rPT2 -0.08067320 0.00015570 +# +# E+PT2 -225.55844064 0.00015744 +# E+rPT2 -225.55754052 0.00015570 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.818300206838018E-003 + E = -225.476867315038 + Variance = 0.627872010794765 +/- 1.614658587147871E-003 + PT norm = 0.105629435853625 +/- 7.826916759676270E-005 + PT2 = -8.157332244262146E-002 +/- 1.574371385995149E-004 + rPT2 = -8.067320488924860E-002 +/- 1.556999048107858E-004 + E+PT2 = -225.558440637481 +/- 1.574371385995149E-004 + E+rPT2 = -225.557540519927 +/- 1.556999048107858E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.081820093221 + Vee = 238.863668034575 + Vecp = 0.000000000000000E+000 + T = 225.236935172395 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0909 -225.61434098 + -0.1047 -225.61078987 + -0.1235 -225.60816765 + -0.1503 -225.60349520 + -0.1844 -225.59886408 + -0.2245 -225.59553999 + -0.2667 -225.59221583 + =========== =================== + +* Number of unique alpha determinants 43336 +* Number of unique beta determinants 43334 + +.. >>>>> [ RES MEM : 3.925552 GB ] [ VIRT MEM : 15.371960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.490658 s ] [ CPU TIME: 28838.879824 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6865957416594028 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4768673150 0.002818 0.219E-02 + 1 -225.4906408542 0.002439 0.233E-03 + 2 -225.4910181450 0.002521 0.303E-04 + 3 -225.4910849003 0.002552 0.277E-05 + 4 -225.4910972964 0.002555 0.436E-06 + 5 -225.4910997302 0.002558 0.830E-07 + 6 -225.4911001687 0.002560 0.149E-07 + 7 -225.4911002452 0.002560 0.251E-08 + 8 -225.4911002573 0.002560 0.440E-09 + 9 -225.4911002594 0.002560 0.794E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.232235 GB ] [ VIRT MEM : 15.801659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.494731 s ] [ CPU TIME: 30632.496631 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.914864 GB ] [ VIRT MEM : 15.371960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.521890 s ] [ CPU TIME: 30635.973441 s ] <<<<< .. + +* Energy of state 1 -225.4911002594333 +* S^2 of state 1 0.2560258124904036E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.897572 GB ] [ VIRT MEM : 15.358261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.280769 s ] [ CPU TIME: 30769.928536 s ] <<<<< .. + +* Number of generators 327672 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.900620 GB ] [ VIRT MEM : 15.358261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.377322 s ] [ CPU TIME: 30782.286717 s ] <<<<< .. + +* Number of selectors 327672 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -225.4911002594333 + +.. >>>>> [ RES MEM : 3.942009 GB ] [ VIRT MEM : 15.395374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.496814 s ] [ CPU TIME: 30797.579498 s ] <<<<< .. + +* Number of generators 327672 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.943298 GB ] [ VIRT MEM : 15.395374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.502375 s ] [ CPU TIME: 30798.293583 s ] <<<<< .. + +* Number of selectors 327672 +* pt2_n_tasks_max 33 +* Number of tasks 369088 +* Number of fragmented tasks 7631 +* Number of threads for PT2 128 +* Memory (Gb) 6.295645957589150 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.562646 0.173E-02 0.563612 0.204E-01 0.009469 0.144E-03 43.2669 + 4 -225.563312 0.142E-02 0.568654 0.156E-01 0.009556 0.136E-03 51.9462 + 5 -225.563322 0.102E-02 0.567068 0.116E-01 0.009584 0.991E-04 60.5427 + 6 -225.563416 0.793E-03 0.568664 0.927E-02 0.009586 0.752E-04 68.9042 + 7 -225.563333 0.696E-03 0.568985 0.786E-02 0.009560 0.745E-04 74.6531 + 8 -225.563299 0.597E-03 0.568485 0.674E-02 0.009557 0.650E-04 82.4317 + 9 -225.563243 0.555E-03 0.567497 0.624E-02 0.009559 0.565E-04 89.1280 + 10 -225.563274 0.481E-03 0.567630 0.543E-02 0.009567 0.483E-04 90.5177 + 11 -225.563252 0.434E-03 0.567779 0.490E-02 0.009559 0.442E-04 92.4934 + 12 -225.563750 0.627E-03 0.572994 0.688E-02 0.009608 0.600E-04 97.0926 + 13 -225.563573 0.604E-03 0.570949 0.666E-02 0.009593 0.570E-04 99.7431 + 14 -225.563489 0.578E-03 0.570195 0.637E-02 0.009582 0.548E-04 104.0098 + 15 -225.563545 0.548E-03 0.571108 0.608E-02 0.009582 0.510E-04 107.3184 + 17 -225.563605 0.459E-03 0.571679 0.505E-02 0.009589 0.429E-04 109.5108 + 18 -225.563422 0.470E-03 0.569993 0.506E-02 0.009569 0.455E-04 112.8445 + 19 -225.563495 0.439E-03 0.570704 0.461E-02 0.009576 0.439E-04 118.1234 + 20 -225.563421 0.423E-03 0.570238 0.440E-02 0.009565 0.430E-04 122.8284 + 22 -225.563113 0.441E-03 0.566806 0.449E-02 0.009539 0.460E-04 125.3483 + 23 -225.563285 0.456E-03 0.568576 0.465E-02 0.009556 0.472E-04 127.3060 + 24 -225.563285 0.437E-03 0.568589 0.445E-02 0.009556 0.452E-04 130.1166 + 25 -225.563260 0.402E-03 0.568560 0.410E-02 0.009550 0.419E-04 131.9785 + 26 -225.563213 0.389E-03 0.568060 0.397E-02 0.009546 0.405E-04 133.3492 + 27 -225.563239 0.375E-03 0.568332 0.383E-02 0.009548 0.391E-04 138.7508 + 28 -225.563249 0.376E-03 0.568726 0.374E-02 0.009544 0.406E-04 142.6425 + 29 -225.563350 0.368E-03 0.569605 0.369E-02 0.009556 0.398E-04 146.2805 + 30 -225.563311 0.358E-03 0.569015 0.361E-02 0.009555 0.385E-04 149.6535 + 31 -225.563200 0.362E-03 0.567853 0.364E-02 0.009545 0.390E-04 150.9563 + 32 -225.563144 0.355E-03 0.567174 0.359E-02 0.009541 0.380E-04 154.2013 + 34 -225.563178 0.334E-03 0.567764 0.344E-02 0.009542 0.354E-04 158.5265 + 35 -225.563196 0.325E-03 0.568060 0.335E-02 0.009541 0.343E-04 159.8141 + 36 -225.563256 0.305E-03 0.568454 0.318E-02 0.009550 0.323E-04 161.9888 + 37 -225.563291 0.299E-03 0.568905 0.313E-02 0.009552 0.315E-04 163.2300 + 39 -225.563454 0.293E-03 0.570689 0.309E-02 0.009565 0.309E-04 165.6034 + 40 -225.563506 0.286E-03 0.571085 0.294E-02 0.009573 0.310E-04 167.3930 + 41 -225.563452 0.277E-03 0.570499 0.286E-02 0.009568 0.298E-04 169.5547 + 42 -225.563456 0.270E-03 0.570319 0.280E-02 0.009572 0.293E-04 172.0793 + 43 -225.563480 0.255E-03 0.570503 0.266E-02 0.009575 0.277E-04 174.5748 + 45 -225.563467 0.236E-03 0.570417 0.246E-02 0.009573 0.253E-04 177.0789 + 47 -225.563400 0.241E-03 0.569969 0.248E-02 0.009563 0.257E-04 180.0887 + 48 -225.563422 0.232E-03 0.570029 0.238E-02 0.009568 0.249E-04 181.3258 + 50 -225.563451 0.225E-03 0.570142 0.230E-02 0.009573 0.245E-04 183.5728 + 51 -225.563550 0.210E-03 0.570819 0.218E-02 0.009588 0.222E-04 184.9898 + 52 -225.563565 0.207E-03 0.570899 0.214E-02 0.009591 0.219E-04 187.5054 + 54 -225.563538 0.205E-03 0.570611 0.211E-02 0.009588 0.218E-04 188.5955 + 56 -225.563543 0.204E-03 0.570938 0.212E-02 0.009586 0.216E-04 190.0824 + 58 -225.563529 0.191E-03 0.570834 0.203E-02 0.009584 0.200E-04 191.6639 + 61 -225.563472 0.194E-03 0.570277 0.204E-02 0.009578 0.204E-04 193.2173 + 63 -225.563506 0.192E-03 0.570554 0.200E-02 0.009582 0.203E-04 195.4884 + 67 -225.563385 0.191E-03 0.569574 0.195E-02 0.009567 0.206E-04 196.9968 + 68 -225.563380 0.188E-03 0.569491 0.193E-02 0.009567 0.203E-04 198.0738 + 69 -225.563386 0.186E-03 0.569504 0.190E-02 0.009568 0.200E-04 199.3589 + 71 -225.563449 0.183E-03 0.570223 0.186E-02 0.009573 0.199E-04 201.1879 + 74 -225.563486 0.181E-03 0.570613 0.185E-02 0.009577 0.195E-04 203.6255 + 76 -225.563491 0.179E-03 0.570613 0.183E-02 0.009578 0.194E-04 205.1063 + 77 -225.563489 0.173E-03 0.570620 0.178E-02 0.009578 0.185E-04 206.8497 + 79 -225.563443 0.172E-03 0.570116 0.177E-02 0.009573 0.183E-04 208.0999 + 80 -225.563446 0.170E-03 0.570186 0.175E-02 0.009573 0.181E-04 209.6743 + 82 -225.563439 0.166E-03 0.570144 0.172E-02 0.009572 0.177E-04 211.3460 + 84 -225.563473 0.170E-03 0.570509 0.175E-02 0.009575 0.179E-04 212.9872 + 86 -225.563475 0.168E-03 0.570467 0.172E-02 0.009576 0.175E-04 215.3529 + 89 -225.563427 0.160E-03 0.570202 0.166E-02 0.009568 0.165E-04 217.4132 + 91 -225.563452 0.157E-03 0.570386 0.163E-02 0.009572 0.163E-04 219.4600 + 92 -225.563436 0.157E-03 0.570245 0.161E-02 0.009570 0.162E-04 220.6399 + 94 -225.563399 0.155E-03 0.569856 0.160E-02 0.009567 0.161E-04 221.8649 + 96 -225.563447 0.154E-03 0.570337 0.160E-02 0.009572 0.158E-04 223.4341 + 98 -225.563460 0.151E-03 0.570436 0.157E-02 0.009574 0.155E-04 225.2714 + 101 -225.563436 0.151E-03 0.570247 0.156E-02 0.009571 0.155E-04 226.4291 + 103 -225.563454 0.149E-03 0.570406 0.154E-02 0.009573 0.154E-04 228.0048 + 104 -225.563473 0.144E-03 0.570547 0.147E-02 0.009575 0.151E-04 229.4804 + 105 -225.563465 0.143E-03 0.570473 0.146E-02 0.009574 0.150E-04 231.0806 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.574201758998712E-003 + ------- + +.. >>>>> [ RES MEM : 6.250080 GB ] [ VIRT MEM : 17.910984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.970347 s ] [ CPU TIME: 60447.627877 s ] <<<<< .. + +* Number of generators 327672 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.250080 GB ] [ VIRT MEM : 17.910984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 481.988630 s ] [ CPU TIME: 60449.966420 s ] <<<<< .. + +* Number of selectors 327672 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9014626980886790 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.49110026 +# PT2 -0.07236444 0.00014259 +# rPT2 -0.07167817 0.00014124 +# +# E+PT2 -225.56346469 0.00014259 +# E+rPT2 -225.56277843 0.00014124 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.560258124904036E-003 + E = -225.491100259433 + Variance = 0.570472987750024 +/- 1.458394548110668E-003 + PT norm = 9.784785004791220E-002 +/- 7.652286285081757E-005 + PT2 = -7.236443501121936E-002 +/- 1.425889505487591E-004 + rPT2 = -7.167817371436150E-002 +/- 1.412367216796189E-004 + E+PT2 = -225.563464694445 +/- 1.425889505487591E-004 + E+rPT2 = -225.562778433148 +/- 1.412367216796189E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.069344660390 + Vee = 238.820827565857 + Vecp = 0.000000000000000E+000 + T = 225.253067263887 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0807 -225.60451748 + -0.0909 -225.60946017 + -0.1047 -225.60941364 + -0.1235 -225.60809450 + -0.1503 -225.60451986 + -0.1844 -225.60046324 + -0.2245 -225.59730162 + =========== =================== + +* Number of unique alpha determinants 72064 +* Number of unique beta determinants 72061 + +.. >>>>> [ RES MEM : 3.426807 GB ] [ VIRT MEM : 14.845268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.919411 s ] [ CPU TIME: 61083.404013 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.296371493488550 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4911002594 0.002560 0.177E-02 + 1 -225.5031639260 0.002419 0.215E-03 + 2 -225.5034759794 0.002515 0.229E-04 + 3 -225.5035322923 0.002558 0.217E-05 + 4 -225.5035432257 0.002567 0.389E-06 + 5 -225.5035455866 0.002572 0.873E-07 + 6 -225.5035460797 0.002574 0.177E-07 + 7 -225.5035461760 0.002574 0.315E-08 + 8 -225.5035461923 0.002574 0.553E-09 + 9 -225.5035461952 0.002574 0.102E-09 + 10 -225.5035461957 0.002574 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.052628 GB ] [ VIRT MEM : 15.664318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.401452 s ] [ CPU TIME: 65498.398910 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.388538 GB ] [ VIRT MEM : 14.804932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 523.475699 s ] [ CPU TIME: 65507.885256 s ] <<<<< .. + +* Energy of state 1 -225.5035461956886 +* S^2 of state 1 0.2573621191459455E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.376297 GB ] [ VIRT MEM : 14.803783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.560782 s ] [ CPU TIME: 65650.575899 s ] <<<<< .. + +* Number of generators 655350 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.374374 GB ] [ VIRT MEM : 14.790688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.868740 s ] [ CPU TIME: 65689.991991 s ] <<<<< .. + +* Number of selectors 655350 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -225.5035461956886 + +.. >>>>> [ RES MEM : 3.432137 GB ] [ VIRT MEM : 14.851418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.064854 s ] [ CPU TIME: 65715.092995 s ] <<<<< .. + +* Number of generators 655350 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.432137 GB ] [ VIRT MEM : 14.851418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.075191 s ] [ CPU TIME: 65716.418269 s ] <<<<< .. + +* Number of selectors 655350 +* pt2_n_tasks_max 66 +* Number of tasks 735491 +* Number of fragmented tasks 8209 +* Number of threads for PT2 128 +* Memory (Gb) 12.58356435038149 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.569314 0.433E-03 0.534108 0.502E-02 0.008413 0.582E-04 99.9518 + 4 -225.569061 0.361E-03 0.529481 0.555E-02 0.008417 0.395E-04 120.4118 + 5 -225.569638 0.688E-03 0.533487 0.616E-02 0.008501 0.953E-04 138.0770 + 6 -225.569754 0.615E-03 0.536160 0.619E-02 0.008508 0.812E-04 156.6558 + 7 -225.569641 0.511E-03 0.533988 0.566E-02 0.008512 0.658E-04 169.1695 + 8 -225.569450 0.483E-03 0.531519 0.551E-02 0.008499 0.582E-04 186.6354 + 9 -225.569117 0.523E-03 0.529083 0.538E-02 0.008449 0.691E-04 203.0996 + 10 -225.568833 0.575E-03 0.527447 0.531E-02 0.008400 0.809E-04 208.9525 + 11 -225.569142 0.588E-03 0.529978 0.534E-02 0.008441 0.811E-04 213.4791 + 12 -225.569132 0.535E-03 0.530065 0.486E-02 0.008435 0.741E-04 223.3698 + 13 -225.569250 0.523E-03 0.532038 0.496E-02 0.008436 0.717E-04 227.8469 + 14 -225.569307 0.480E-03 0.533159 0.477E-02 0.008433 0.617E-04 239.0671 + 15 -225.569270 0.452E-03 0.532935 0.458E-02 0.008428 0.569E-04 246.3838 + 17 -225.569326 0.387E-03 0.533715 0.391E-02 0.008426 0.499E-04 250.8738 + 18 -225.569324 0.365E-03 0.533251 0.372E-02 0.008433 0.474E-04 258.4695 + 19 -225.569170 0.406E-03 0.531422 0.431E-02 0.008421 0.482E-04 270.7860 + 20 -225.569365 0.433E-03 0.533133 0.444E-02 0.008446 0.521E-04 283.3521 + 21 -225.569346 0.412E-03 0.532318 0.425E-02 0.008452 0.494E-04 284.5008 + 22 -225.569151 0.439E-03 0.530116 0.462E-02 0.008436 0.498E-04 289.2992 + 23 -225.569034 0.436E-03 0.528881 0.459E-02 0.008426 0.487E-04 293.3686 + 24 -225.568996 0.417E-03 0.528105 0.443E-02 0.008427 0.460E-04 300.5116 + 25 -225.568957 0.402E-03 0.527352 0.431E-02 0.008428 0.441E-04 303.5940 + 26 -225.568783 0.407E-03 0.526077 0.429E-02 0.008403 0.447E-04 306.3526 + 27 -225.568731 0.395E-03 0.525469 0.418E-02 0.008397 0.433E-04 317.7145 + 28 -225.568790 0.385E-03 0.526293 0.411E-02 0.008400 0.418E-04 327.1177 + 29 -225.568730 0.368E-03 0.525835 0.395E-02 0.008392 0.397E-04 335.7085 + 30 -225.568633 0.369E-03 0.524779 0.396E-02 0.008382 0.396E-04 343.6059 + 31 -225.568746 0.372E-03 0.526081 0.408E-02 0.008391 0.380E-04 347.3895 + 32 -225.568749 0.360E-03 0.526013 0.395E-02 0.008394 0.369E-04 356.6816 + 33 -225.568727 0.350E-03 0.525930 0.386E-02 0.008389 0.358E-04 359.8773 + 34 -225.568591 0.366E-03 0.524706 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0.193E-02 0.008382 0.186E-04 537.6295 + 100 -225.568653 0.181E-03 0.524912 0.190E-02 0.008385 0.183E-04 540.0375 + 101 -225.568634 0.180E-03 0.524779 0.189E-02 0.008382 0.183E-04 542.0882 + 103 -225.568629 0.176E-03 0.524743 0.185E-02 0.008381 0.180E-04 544.9920 + 104 -225.568620 0.175E-03 0.524617 0.184E-02 0.008381 0.178E-04 548.7078 + 105 -225.568626 0.173E-03 0.524685 0.182E-02 0.008381 0.176E-04 552.0164 + 107 -225.568666 0.176E-03 0.525122 0.185E-02 0.008385 0.179E-04 553.7134 + 109 -225.568642 0.173E-03 0.524846 0.183E-02 0.008383 0.177E-04 555.4242 + 110 -225.568676 0.175E-03 0.525230 0.185E-02 0.008386 0.178E-04 556.6272 + 111 -225.568687 0.174E-03 0.525317 0.184E-02 0.008388 0.177E-04 559.2282 + 112 -225.568716 0.175E-03 0.525638 0.185E-02 0.008390 0.177E-04 560.8492 + 113 -225.568726 0.174E-03 0.525749 0.184E-02 0.008391 0.176E-04 562.8539 + 114 -225.568744 0.173E-03 0.525937 0.183E-02 0.008393 0.175E-04 565.5138 + 115 -225.568750 0.172E-03 0.526024 0.184E-02 0.008394 0.173E-04 568.0380 + 117 -225.568726 0.170E-03 0.525718 0.182E-02 0.008392 0.171E-04 569.6197 + 119 -225.568727 0.167E-03 0.525735 0.179E-02 0.008392 0.168E-04 571.4385 + 120 -225.568736 0.166E-03 0.525775 0.178E-02 0.008393 0.167E-04 574.6907 + 121 -225.568723 0.165E-03 0.525642 0.177E-02 0.008392 0.166E-04 575.8527 + 123 -225.568730 0.165E-03 0.525790 0.175E-02 0.008392 0.165E-04 581.2802 + 124 -225.568728 0.163E-03 0.525809 0.174E-02 0.008391 0.164E-04 584.5693 + 125 -225.568734 0.162E-03 0.525882 0.173E-02 0.008391 0.162E-04 587.2323 + 126 -225.568758 0.163E-03 0.526121 0.173E-02 0.008394 0.163E-04 590.5917 + 127 -225.568766 0.161E-03 0.526143 0.172E-02 0.008395 0.162E-04 592.3725 + 128 -225.568763 0.160E-03 0.526111 0.170E-02 0.008395 0.161E-04 594.7414 + 131 -225.568780 0.154E-03 0.526283 0.165E-02 0.008397 0.154E-04 597.4210 + 134 -225.568799 0.155E-03 0.526466 0.165E-02 0.008399 0.156E-04 601.4949 + 135 -225.568790 0.155E-03 0.526373 0.164E-02 0.008398 0.155E-04 602.9932 + 136 -225.568768 0.154E-03 0.526090 0.164E-02 0.008397 0.154E-04 604.8123 + 137 -225.568772 0.153E-03 0.526125 0.163E-02 0.008397 0.153E-04 607.9760 + 138 -225.568785 0.152E-03 0.526252 0.162E-02 0.008399 0.152E-04 611.8056 + 141 -225.568768 0.149E-03 0.526021 0.160E-02 0.008398 0.149E-04 613.3699 + 142 -225.568785 0.149E-03 0.526216 0.160E-02 0.008399 0.149E-04 615.6050 + 143 -225.568814 0.148E-03 0.526520 0.159E-02 0.008402 0.147E-04 618.9415 + 144 -225.568794 0.149E-03 0.526327 0.159E-02 0.008400 0.147E-04 620.9010 + 146 -225.568774 0.148E-03 0.526131 0.159E-02 0.008398 0.147E-04 623.0230 + 147 -225.568752 0.149E-03 0.525901 0.159E-02 0.008395 0.148E-04 625.9919 + 148 -225.568749 0.148E-03 0.525852 0.158E-02 0.008395 0.147E-04 627.5548 + 149 -225.568741 0.147E-03 0.525760 0.157E-02 0.008395 0.146E-04 629.6234 + 151 -225.568737 0.146E-03 0.525687 0.157E-02 0.008395 0.144E-04 631.7986 + 152 -225.568757 0.147E-03 0.525900 0.157E-02 0.008397 0.144E-04 635.0705 + 153 -225.568737 0.147E-03 0.525694 0.158E-02 0.008395 0.145E-04 637.8959 + 154 -225.568730 0.146E-03 0.525656 0.157E-02 0.008394 0.144E-04 639.6345 + 155 -225.568739 0.146E-03 0.525758 0.156E-02 0.008395 0.144E-04 642.4437 + 156 -225.568757 0.146E-03 0.525958 0.156E-02 0.008396 0.144E-04 644.3701 + 157 -225.568769 0.145E-03 0.526072 0.156E-02 0.008398 0.143E-04 645.8616 + 158 -225.568746 0.142E-03 0.525848 0.154E-02 0.008395 0.140E-04 647.0763 + 159 -225.568746 0.141E-03 0.525863 0.153E-02 0.008395 0.139E-04 648.8109 + 160 -225.568745 0.141E-03 0.525856 0.152E-02 0.008395 0.138E-04 651.4940 + 163 -225.568723 0.139E-03 0.525612 0.150E-02 0.008393 0.137E-04 655.7889 + 165 -225.568711 0.137E-03 0.525465 0.149E-02 0.008392 0.133E-04 657.9576 + 167 -225.568706 0.138E-03 0.525418 0.149E-02 0.008391 0.134E-04 659.5377 + 168 -225.568696 0.137E-03 0.525309 0.149E-02 0.008390 0.134E-04 661.5525 + 169 -225.568682 0.137E-03 0.525179 0.148E-02 0.008389 0.134E-04 663.6425 + 170 -225.568671 0.137E-03 0.525049 0.148E-02 0.008388 0.133E-04 666.6270 + 171 -225.568683 0.137E-03 0.525151 0.148E-02 0.008389 0.133E-04 668.9139 + 172 -225.568678 0.136E-03 0.525106 0.147E-02 0.008389 0.132E-04 671.8930 + 174 -225.568695 0.135E-03 0.525235 0.146E-02 0.008391 0.132E-04 674.4970 + 175 -225.568698 0.134E-03 0.525247 0.145E-02 0.008391 0.132E-04 677.2946 + 176 -225.568705 0.135E-03 0.525340 0.145E-02 0.008392 0.133E-04 678.3886 + 177 -225.568724 0.135E-03 0.525533 0.145E-02 0.008394 0.133E-04 680.3169 + 180 -225.568745 0.135E-03 0.525757 0.144E-02 0.008396 0.133E-04 681.3349 + 181 -225.568743 0.134E-03 0.525727 0.144E-02 0.008396 0.132E-04 684.2417 + 182 -225.568743 0.133E-03 0.525740 0.143E-02 0.008395 0.131E-04 686.6769 + 184 -225.568726 0.130E-03 0.525619 0.140E-02 0.008393 0.127E-04 687.7983 + 185 -225.568724 0.129E-03 0.525601 0.139E-02 0.008393 0.126E-04 688.9430 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.394128611817295E-003 + ------- + +.. >>>>> [ RES MEM : 3.434135 GB ] [ VIRT MEM : 14.920208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1221.297717 s ] [ CPU TIME: 153630.578639 s ] <<<<< .. + +* Number of generators 655350 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.382645 GB ] [ VIRT MEM : 14.835251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1221.406310 s ] [ CPU TIME: 153644.480872 s ] <<<<< .. + +* Number of selectors 655350 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9117876483255406 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.50354620 +# PT2 -0.06518770 0.00012892 +# rPT2 -0.06464506 0.00012785 +# +# E+PT2 -225.56873389 0.00012892 +# E+rPT2 -225.56819125 0.00012785 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.573621191459455E-003 + E = -225.503546195689 + Variance = 0.525690358483248 +/- 1.390036493836243E-003 + PT norm = 9.161947725138632E-002 +/- 6.889168037786283E-005 + PT2 = -6.518769723569086E-002 +/- 1.289194745307815E-004 + rPT2 = -6.464505830218391E-002 +/- 1.278463161108004E-004 + E+PT2 = -225.568733892924 +/- 1.289194745307815E-004 + E+rPT2 = -225.568191253991 +/- 1.278463161108004E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.072663757628 + Vee = 238.790369870273 + Vecp = 0.000000000000000E+000 + T = 225.274398120454 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0717 -225.61794333 + -0.0807 -225.61063068 + -0.0909 -225.61120374 + -0.1047 -225.61050737 + -0.1235 -225.60912008 + -0.1503 -225.60590722 + -0.1844 -225.60213066 + =========== =================== + +* Number of unique alpha determinants 117721 +* Number of unique beta determinants 117729 + +.. >>>>> [ RES MEM : 2.874405 GB ] [ VIRT MEM : 14.618618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1230.994321 s ] [ CPU TIME: 154852.971948 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.454032815992832 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5035461957 0.002574 0.156E-02 + 1 -225.5147647491 0.002505 0.209E-03 + 2 -225.5150527291 0.002608 0.187E-04 + 3 -225.5151029978 0.002656 0.191E-05 + 4 -225.5151132658 0.002667 0.392E-06 + 5 -225.5151157665 0.002670 0.984E-07 + 6 -225.5151163393 0.002672 0.210E-07 + 7 -225.5151164585 0.002672 0.396E-08 + 8 -225.5151164798 0.002672 0.752E-09 + 9 -225.5151164839 0.002672 0.151E-09 + 10 -225.5151164846 0.002672 0.321E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.349358 GB ] [ VIRT MEM : 16.493778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1316.276084 s ] [ CPU TIME: 165692.867438 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.021198 GB ] [ VIRT MEM : 14.775017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1316.420202 s ] [ CPU TIME: 165711.313318 s ] <<<<< .. + +* Energy of state 1 -225.5151164846360 +* S^2 of state 1 0.2672184675924834E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.807823 GB ] [ VIRT MEM : 14.557953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1324.742160 s ] [ CPU TIME: 165890.559138 s ] <<<<< .. + +* Number of generators 1310708 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.697506 GB ] [ VIRT MEM : 14.424728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1325.282828 s ] [ CPU TIME: 165959.511803 s ] <<<<< .. + +* Number of selectors 1310708 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -225.5151164846360 + +.. >>>>> [ RES MEM : 2.900692 GB ] [ VIRT MEM : 14.642635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1325.688717 s ] [ CPU TIME: 166011.464244 s ] <<<<< .. + +* Number of generators 1310708 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.910324 GB ] [ VIRT MEM : 14.653381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1325.709741 s ] [ CPU TIME: 166014.154849 s ] <<<<< .. + +* Number of selectors 1310708 +* pt2_n_tasks_max 132 +* Number of tasks 1446053 +* Number of fragmented tasks 8755 +* Number of threads for PT2 128 +* Memory (Gb) 25.15940120503306 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.575199 0.397E-03 0.502217 0.455E-02 0.007454 0.631E-04 481.6029 + 4 -225.573989 0.130E-02 0.486441 0.170E-01 0.007384 0.813E-04 578.9316 + 5 -225.573256 0.126E-02 0.477998 0.157E-01 0.007324 0.895E-04 667.7187 + 6 -225.573634 0.105E-02 0.482788 0.133E-01 0.007362 0.786E-04 759.0058 + 7 -225.573358 0.942E-03 0.479423 0.117E-01 0.007338 0.742E-04 832.2960 + 8 -225.573354 0.809E-03 0.478881 0.101E-01 0.007342 0.632E-04 918.3615 + 9 -225.573899 0.926E-03 0.484174 0.105E-01 0.007400 0.862E-04 993.6899 + 10 -225.574013 0.836E-03 0.484923 0.934E-02 0.007415 0.793E-04 1008.3357 + 11 -225.573885 0.756E-03 0.483410 0.845E-02 0.007405 0.717E-04 1024.9794 + 12 -225.573771 0.695E-03 0.481879 0.776E-02 0.007398 0.666E-04 1072.1615 + 13 -225.573678 0.645E-03 0.481398 0.714E-02 0.007382 0.633E-04 1091.0204 + 14 -225.574094 0.732E-03 0.485828 0.800E-02 0.007420 0.704E-04 1139.5927 + 15 -225.573991 0.689E-03 0.484516 0.755E-02 0.007414 0.658E-04 1170.9430 + 16 -225.574209 0.661E-03 0.486346 0.708E-02 0.007441 0.657E-04 1174.1195 + 17 -225.574160 0.622E-03 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0.146E-04 3024.8443 + 213 -225.573158 0.152E-03 0.476923 0.165E-02 0.007319 0.146E-04 3028.2248 + 214 -225.573163 0.151E-03 0.476964 0.164E-02 0.007319 0.145E-04 3034.1365 + 215 -225.573151 0.151E-03 0.476834 0.164E-02 0.007318 0.145E-04 3042.2369 + 216 -225.573165 0.151E-03 0.476970 0.164E-02 0.007320 0.145E-04 3049.8531 + 217 -225.573181 0.151E-03 0.477130 0.164E-02 0.007321 0.145E-04 3053.3630 + 218 -225.573188 0.150E-03 0.477213 0.163E-02 0.007322 0.145E-04 3062.1108 + 220 -225.573185 0.149E-03 0.477177 0.162E-02 0.007321 0.144E-04 3068.2931 + 221 -225.573189 0.148E-03 0.477230 0.161E-02 0.007322 0.143E-04 3076.7062 + 223 -225.573190 0.148E-03 0.477297 0.160E-02 0.007321 0.142E-04 3078.0500 + 224 -225.573190 0.147E-03 0.477291 0.159E-02 0.007321 0.142E-04 3087.9003 + 226 -225.573187 0.147E-03 0.477268 0.159E-02 0.007321 0.142E-04 3094.1850 + 227 -225.573173 0.146E-03 0.477151 0.159E-02 0.007319 0.141E-04 3099.0902 + 228 -225.573167 0.146E-03 0.477091 0.158E-02 0.007319 0.140E-04 3106.3638 + 229 -225.573164 0.145E-03 0.477071 0.157E-02 0.007318 0.140E-04 3115.7710 + 230 -225.573158 0.145E-03 0.477008 0.157E-02 0.007318 0.139E-04 3120.3549 + 231 -225.573166 0.144E-03 0.477096 0.156E-02 0.007318 0.139E-04 3125.1379 + 232 -225.573180 0.144E-03 0.477241 0.156E-02 0.007320 0.139E-04 3132.3811 + 234 -225.573171 0.143E-03 0.477143 0.156E-02 0.007319 0.138E-04 3137.6418 + 235 -225.573163 0.143E-03 0.477072 0.155E-02 0.007318 0.138E-04 3141.3827 + 236 -225.573167 0.142E-03 0.477122 0.154E-02 0.007318 0.137E-04 3143.1198 + 237 -225.573156 0.142E-03 0.477006 0.154E-02 0.007317 0.137E-04 3145.3441 + 239 -225.573138 0.140E-03 0.476812 0.152E-02 0.007316 0.135E-04 3149.8740 + 241 -225.573119 0.140E-03 0.476602 0.152E-02 0.007314 0.134E-04 3155.4691 + 242 -225.573113 0.139E-03 0.476558 0.151E-02 0.007313 0.134E-04 3159.0604 + 243 -225.573112 0.139E-03 0.476553 0.151E-02 0.007313 0.134E-04 3160.6806 + 244 -225.573112 0.138E-03 0.476537 0.150E-02 0.007313 0.133E-04 3169.5903 + 245 -225.573107 0.138E-03 0.476498 0.150E-02 0.007313 0.133E-04 3171.8376 + 247 -225.573116 0.139E-03 0.476577 0.151E-02 0.007314 0.134E-04 3176.7051 + 248 -225.573116 0.138E-03 0.476561 0.150E-02 0.007314 0.133E-04 3183.4542 + 250 -225.573091 0.138E-03 0.476287 0.150E-02 0.007311 0.133E-04 3187.7137 + 251 -225.573085 0.138E-03 0.476222 0.150E-02 0.007311 0.133E-04 3197.8129 + 253 -225.573096 0.137E-03 0.476333 0.149E-02 0.007312 0.132E-04 3201.5349 + 254 -225.573102 0.137E-03 0.476396 0.149E-02 0.007313 0.132E-04 3206.0016 + 255 -225.573105 0.137E-03 0.476447 0.148E-02 0.007313 0.131E-04 3211.3719 + 256 -225.573100 0.136E-03 0.476385 0.148E-02 0.007313 0.131E-04 3213.2603 + 257 -225.573095 0.136E-03 0.476345 0.147E-02 0.007312 0.131E-04 3221.3240 + 258 -225.573095 0.135E-03 0.476365 0.147E-02 0.007312 0.130E-04 3229.3434 + 259 -225.573097 0.135E-03 0.476393 0.146E-02 0.007312 0.130E-04 3233.9972 + 260 -225.573101 0.134E-03 0.476444 0.146E-02 0.007312 0.129E-04 3240.9222 + 261 -225.573090 0.134E-03 0.476317 0.146E-02 0.007311 0.129E-04 3242.4028 + 263 -225.573091 0.133E-03 0.476341 0.145E-02 0.007311 0.128E-04 3251.1095 + 264 -225.573093 0.133E-03 0.476375 0.144E-02 0.007311 0.128E-04 3259.0824 + 265 -225.573108 0.133E-03 0.476526 0.144E-02 0.007313 0.128E-04 3262.2856 + 266 -225.573121 0.133E-03 0.476645 0.144E-02 0.007314 0.128E-04 3269.5820 + 267 -225.573120 0.131E-03 0.476615 0.143E-02 0.007314 0.127E-04 3273.5083 + 268 -225.573121 0.131E-03 0.476624 0.142E-02 0.007314 0.126E-04 3276.8618 + 269 -225.573126 0.131E-03 0.476685 0.142E-02 0.007315 0.126E-04 3279.3730 + 270 -225.573119 0.130E-03 0.476621 0.141E-02 0.007314 0.125E-04 3285.9057 + 271 -225.573126 0.130E-03 0.476685 0.141E-02 0.007315 0.125E-04 3291.2148 + 272 -225.573123 0.129E-03 0.476667 0.140E-02 0.007314 0.125E-04 3299.5178 + 274 -225.573128 0.129E-03 0.476736 0.140E-02 0.007315 0.124E-04 3300.9216 + 275 -225.573122 0.128E-03 0.476680 0.139E-02 0.007314 0.124E-04 3307.2524 + 276 -225.573118 0.128E-03 0.476635 0.139E-02 0.007314 0.123E-04 3312.5256 + 277 -225.573117 0.127E-03 0.476617 0.138E-02 0.007314 0.123E-04 3315.6773 + 278 -225.573106 0.127E-03 0.476504 0.138E-02 0.007313 0.123E-04 3320.2684 + 280 -225.573102 0.126E-03 0.476439 0.137E-02 0.007312 0.122E-04 3322.9091 + 281 -225.573102 0.126E-03 0.476434 0.137E-02 0.007312 0.121E-04 3326.9616 + 282 -225.573106 0.126E-03 0.476468 0.136E-02 0.007313 0.121E-04 3328.7403 + 283 -225.573100 0.124E-03 0.476386 0.135E-02 0.007312 0.119E-04 3329.9605 + 284 -225.573096 0.124E-03 0.476347 0.135E-02 0.007312 0.119E-04 3336.7571 + 285 -225.573095 0.124E-03 0.476341 0.134E-02 0.007312 0.119E-04 3338.0783 + 286 -225.573088 0.123E-03 0.476269 0.134E-02 0.007311 0.118E-04 3340.9609 + 287 -225.573089 0.123E-03 0.476293 0.134E-02 0.007311 0.118E-04 3345.2463 + 288 -225.573090 0.122E-03 0.476304 0.133E-02 0.007311 0.118E-04 3348.4191 + 289 -225.573085 0.122E-03 0.476249 0.133E-02 0.007311 0.117E-04 3352.0500 + 290 -225.573100 0.123E-03 0.476419 0.134E-02 0.007312 0.118E-04 3356.1634 + 291 -225.573093 0.122E-03 0.476339 0.133E-02 0.007311 0.117E-04 3357.2908 + 292 -225.573091 0.122E-03 0.476320 0.133E-02 0.007311 0.117E-04 3362.5461 + 293 -225.573080 0.122E-03 0.476199 0.133E-02 0.007310 0.117E-04 3369.6477 + 294 -225.573093 0.122E-03 0.476327 0.133E-02 0.007312 0.117E-04 3376.9179 + 296 -225.573110 0.123E-03 0.476534 0.134E-02 0.007313 0.118E-04 3380.4436 + 297 -225.573105 0.122E-03 0.476478 0.133E-02 0.007313 0.117E-04 3384.6899 + 298 -225.573101 0.122E-03 0.476429 0.133E-02 0.007312 0.117E-04 3390.6080 + 299 -225.573105 0.122E-03 0.476479 0.133E-02 0.007312 0.117E-04 3394.7377 + 300 -225.573108 0.121E-03 0.476502 0.132E-02 0.007313 0.116E-04 3398.6231 + 302 -225.573119 0.121E-03 0.476620 0.132E-02 0.007314 0.116E-04 3401.1439 + 303 -225.573113 0.121E-03 0.476547 0.132E-02 0.007313 0.116E-04 3402.2197 + 304 -225.573110 0.121E-03 0.476536 0.131E-02 0.007313 0.115E-04 3405.7148 + 306 -225.573115 0.120E-03 0.476577 0.131E-02 0.007313 0.115E-04 3414.7346 + 307 -225.573113 0.120E-03 0.476553 0.131E-02 0.007313 0.115E-04 3418.6616 + 308 -225.573113 0.120E-03 0.476541 0.130E-02 0.007313 0.115E-04 3421.6024 + 310 -225.573104 0.119E-03 0.476438 0.130E-02 0.007313 0.114E-04 3431.4104 + 311 -225.573112 0.119E-03 0.476513 0.130E-02 0.007313 0.114E-04 3435.5641 + 312 -225.573113 0.119E-03 0.476535 0.129E-02 0.007313 0.114E-04 3441.5683 + 314 -225.573099 0.118E-03 0.476374 0.129E-02 0.007312 0.114E-04 3443.9568 + 316 -225.573100 0.118E-03 0.476371 0.129E-02 0.007312 0.113E-04 3451.5438 + 317 -225.573113 0.119E-03 0.476482 0.129E-02 0.007314 0.114E-04 3457.6430 + 318 -225.573119 0.119E-03 0.476576 0.129E-02 0.007314 0.114E-04 3459.1514 + 319 -225.573117 0.118E-03 0.476549 0.129E-02 0.007314 0.113E-04 3463.4920 + 320 -225.573113 0.118E-03 0.476535 0.129E-02 0.007313 0.114E-04 3468.2789 + 322 -225.573122 0.118E-03 0.476626 0.128E-02 0.007314 0.113E-04 3474.4518 + 323 -225.573121 0.117E-03 0.476624 0.128E-02 0.007314 0.113E-04 3478.9129 + 325 -225.573118 0.117E-03 0.476589 0.127E-02 0.007314 0.112E-04 3481.3369 + 326 -225.573108 0.117E-03 0.476489 0.127E-02 0.007313 0.112E-04 3482.3572 + 327 -225.573117 0.117E-03 0.476558 0.127E-02 0.007314 0.112E-04 3486.2259 + 328 -225.573127 0.117E-03 0.476664 0.127E-02 0.007315 0.112E-04 3493.5411 + 329 -225.573134 0.117E-03 0.476735 0.127E-02 0.007316 0.112E-04 3498.6183 + 330 -225.573132 0.116E-03 0.476709 0.126E-02 0.007315 0.112E-04 3500.2382 + 331 -225.573133 0.116E-03 0.476721 0.126E-02 0.007316 0.112E-04 3503.9112 + 332 -225.573134 0.116E-03 0.476730 0.125E-02 0.007316 0.111E-04 3507.9709 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.317629319416913E-003 + ------- + +.. >>>>> [ RES MEM : 3.853794 GB ] [ VIRT MEM : 15.429142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4839.656186 s ] [ CPU TIME: 613825.418624 s ] <<<<< .. + +* Number of generators 1310708 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.853794 GB ] [ VIRT MEM : 15.429142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4839.707283 s ] [ CPU TIME: 613831.958053 s ] <<<<< .. + +* Number of selectors 1310708 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9218632411082478 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.51511648 +# PT2 -0.05803778 0.00011720 +# rPT2 -0.05761617 0.00011635 +# +# E+PT2 -225.57315426 0.00011720 +# E+rPT2 -225.57273265 0.00011635 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.672184675924834E-003 + E = -225.515116484636 + Variance = 0.476933540445535 +/- 1.270350406345560E-003 + PT norm = 8.554314302980054E-002 +/- 6.591660975893797E-005 + PT2 = -5.803777963489284E-002 +/- 1.172000539650347E-004 + rPT2 = -5.761616589010304E-002 +/- 1.163486576167833E-004 + E+PT2 = -225.573154264271 +/- 1.172000539650347E-004 + E+rPT2 = -225.572732650526 +/- 1.163486576167833E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.084233938674 + Vee = 238.766041428724 + Vecp = 0.000000000000000E+000 + T = 225.298726454101 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0646 -225.60995869 + -0.0717 -225.61366313 + -0.0807 -225.61112142 + -0.0909 -225.61133441 + -0.1047 -225.61078088 + -0.1235 -225.60961176 + -0.1503 -225.60683085 + =========== =================== + +* Number of unique alpha determinants 192484 +* Number of unique beta determinants 192475 + +.. >>>>> [ RES MEM : 3.087368 GB ] [ VIRT MEM : 15.082150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4864.024836 s ] [ CPU TIME: 616881.315651 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.682354379445314 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5151164846 0.002672 0.144E-02 + 1 -225.5258459277 0.002600 0.180E-03 + 2 -225.5261108028 0.002707 0.158E-04 + 3 -225.5261547869 0.002755 0.176E-05 + 4 -225.5261641987 0.002766 0.385E-06 + 5 -225.5261666851 0.002769 0.104E-06 + 6 -225.5261673051 0.002771 0.232E-07 + 7 -225.5261674421 0.002771 0.475E-08 + 8 -225.5261674683 0.002771 0.979E-09 + 9 -225.5261674736 0.002771 0.208E-09 + 10 -225.5261674747 0.002771 0.466E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.842979 GB ] [ VIRT MEM : 18.623550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5098.096334 s ] [ CPU TIME: 646345.275125 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.108559 GB ] [ VIRT MEM : 15.100098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5098.371710 s ] [ CPU TIME: 646363.945137 s ] <<<<< .. + +* Energy of state 1 -225.5261674747138 +* S^2 of state 1 0.2771213862608311E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.093521 GB ] [ VIRT MEM : 15.100098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5112.076690 s ] [ CPU TIME: 646564.089234 s ] <<<<< .. + +* Number of generators 2621414 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.149139 GB ] [ VIRT MEM : 15.147942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5112.794388 s ] [ CPU TIME: 646649.880206 s ] <<<<< .. + +* Number of selectors 2621414 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -225.5261674747138 + +.. >>>>> [ RES MEM : 3.540199 GB ] [ VIRT MEM : 15.562023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5113.586029 s ] [ CPU TIME: 646751.209501 s ] <<<<< .. + +* Number of generators 2621414 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.559734 GB ] [ VIRT MEM : 15.581558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5113.630484 s ] [ CPU TIME: 646756.899368 s ] <<<<< .. + +* Number of selectors 2621414 +* pt2_n_tasks_max 263 +* Number of tasks 2858530 +* Number of fragmented tasks 9254 +* Number of threads for PT2 128 +* Memory (Gb) 32.34714106388390 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.579425 0.219E-02 0.449842 0.261E-01 0.006541 0.196E-03 1515.5501 + 4 -225.578502 0.181E-02 0.440715 0.204E-01 0.006449 0.168E-03 1810.9524 + 5 -225.577513 0.173E-02 0.429926 0.193E-01 0.006352 0.165E-03 2078.1811 + 6 -225.578044 0.150E-02 0.435915 0.167E-01 0.006397 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-225.577678 0.106E-03 0.431318 0.115E-02 0.006369 0.101E-04 10773.1493 + 521 -225.577670 0.106E-03 0.431237 0.115E-02 0.006368 0.101E-04 10778.4808 + 522 -225.577665 0.106E-03 0.431187 0.115E-02 0.006367 0.101E-04 10782.1430 + 525 -225.577666 0.106E-03 0.431210 0.115E-02 0.006367 0.101E-04 10788.2665 + 526 -225.577673 0.106E-03 0.431290 0.115E-02 0.006368 0.101E-04 10794.6384 + 528 -225.577691 0.106E-03 0.431475 0.115E-02 0.006370 0.101E-04 10798.9980 + 529 -225.577696 0.106E-03 0.431536 0.115E-02 0.006370 0.101E-04 10801.0903 + 530 -225.577701 0.106E-03 0.431582 0.115E-02 0.006371 0.100E-04 10807.8243 + 531 -225.577705 0.105E-03 0.431624 0.115E-02 0.006371 0.100E-04 10819.5396 + 533 -225.577699 0.105E-03 0.431566 0.114E-02 0.006370 0.100E-04 10821.8163 + 534 -225.577696 0.105E-03 0.431535 0.114E-02 0.006370 0.100E-04 10833.3094 + 535 -225.577693 0.105E-03 0.431500 0.114E-02 0.006370 0.100E-04 10838.3229 + 536 -225.577693 0.105E-03 0.431506 0.114E-02 0.006370 0.998E-05 10844.0276 + 539 -225.577696 0.104E-03 0.431526 0.113E-02 0.006370 0.994E-05 10856.9282 + 540 -225.577699 0.104E-03 0.431561 0.113E-02 0.006370 0.992E-05 10858.9502 + 541 -225.577707 0.104E-03 0.431658 0.114E-02 0.006371 0.993E-05 10870.2408 + 544 -225.577712 0.104E-03 0.431716 0.113E-02 0.006371 0.990E-05 10885.3440 + 545 -225.577710 0.104E-03 0.431683 0.113E-02 0.006371 0.988E-05 10889.2251 + 546 -225.577714 0.104E-03 0.431721 0.113E-02 0.006372 0.987E-05 10892.4692 + 547 -225.577713 0.104E-03 0.431712 0.113E-02 0.006372 0.986E-05 10898.1375 + 548 -225.577714 0.103E-03 0.431723 0.112E-02 0.006372 0.984E-05 10910.2612 + 551 -225.577702 0.103E-03 0.431594 0.112E-02 0.006371 0.983E-05 10912.1824 + 552 -225.577703 0.103E-03 0.431601 0.112E-02 0.006371 0.981E-05 10917.8375 + 553 -225.577703 0.103E-03 0.431595 0.112E-02 0.006371 0.979E-05 10922.4897 + 554 -225.577700 0.103E-03 0.431564 0.112E-02 0.006371 0.978E-05 10926.9432 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.370874320484163E-003 + ------- + +.. >>>>> [ RES MEM : 4.497334 GB ] [ VIRT MEM : 16.190777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16052.763666 s ] [ CPU TIME: 2042211.729763 s ] <<<<< .. + +* Number of generators 2621414 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.498219 GB ] [ VIRT MEM : 16.190777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16052.819535 s ] [ CPU TIME: 2042218.882627 s ] <<<<< .. + +* Number of selectors 2621414 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9309859696131740 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.52616747 +# PT2 -0.05153608 0.00010266 +# rPT2 -0.05120983 0.00010201 +# +# E+PT2 -225.57770356 0.00010266 +# E+rPT2 -225.57737731 0.00010201 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.771213862608311E-003 + E = -225.526167474714 + Variance = 0.431593360277827 +/- 1.116119561828265E-003 + PT norm = 7.981775692466034E-002 +/- 6.116988862686125E-005 + PT2 = -5.153608323475544E-002 +/- 1.026613117168986E-004 + rPT2 = -5.120983183217950E-002 +/- 1.020114098455175E-004 + E+PT2 = -225.577703557949 +/- 1.026613117168986E-004 + E+rPT2 = -225.577377306546 +/- 1.020114098455175E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.098714574922 + Vee = 238.744108748341 + Vecp = 0.000000000000000E+000 + T = 225.324088780654 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0576 -225.61450494 + -0.0646 -225.61226766 + -0.0717 -225.61356187 + -0.0807 -225.61193281 + -0.0909 -225.61184198 + -0.1047 -225.61127629 + -0.1235 -225.61020443 + =========== =================== + +* Number of unique alpha determinants 318977 +* Number of unique beta determinants 318963 + +.. >>>>> [ RES MEM : 4.844917 GB ] [ VIRT MEM : 17.371162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16126.510184 s ] [ CPU TIME: 2051310.116830 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.018182791769505 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5261674747 0.002771 0.135E-02 + 1 -225.5365272682 0.002616 0.182E-03 + 2 -225.5367903372 0.002723 0.154E-04 + 3 -225.5368325011 0.002769 0.161E-05 + 4 -225.5368412924 0.002779 0.363E-06 + 5 -225.5368436689 0.002780 0.102E-06 + 6 -225.5368443153 0.002782 0.258E-07 + 7 -225.5368444769 0.002783 0.606E-08 + 8 -225.5368445119 0.002784 0.138E-08 + 9 -225.5368445196 0.002784 0.324E-09 + 10 -225.5368445213 0.002784 0.795E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.676159 GB ] [ VIRT MEM : 24.799911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16851.216159 s ] [ CPU TIME: 2141563.568417 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.207363 GB ] [ VIRT MEM : 17.753021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16851.720305 s ] [ CPU TIME: 2141577.964292 s ] <<<<< .. + +* Energy of state 1 -225.5368445213226 +* S^2 of state 1 0.2783785944306439E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.763153 GB ] [ VIRT MEM : 17.280323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16883.307566 s ] [ CPU TIME: 2141881.079021 s ] <<<<< .. + +* Number of generators 5242861 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.970161 GB ] [ VIRT MEM : 17.491268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16884.793367 s ] [ CPU TIME: 2142017.159588 s ] <<<<< .. + +* Number of selectors 5242861 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -225.5368445213226 + +.. >>>>> [ RES MEM : 5.849377 GB ] [ VIRT MEM : 18.434658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16886.423884 s ] [ CPU TIME: 2142217.397509 s ] <<<<< .. + +* Number of generators 5242861 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.888447 GB ] [ VIRT MEM : 18.477631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16886.496058 s ] [ CPU TIME: 2142221.522291 s ] <<<<< .. + +* Number of selectors 5242861 +* pt2_n_tasks_max 525 +* Number of tasks 5650216 +* Number of fragmented tasks 9769 +* Number of threads for PT2 128 +* Memory (Gb) 32.65035636525601 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.582015 0.234E-02 0.384145 0.259E-01 0.005489 0.204E-03 4040.9274 + 4 -225.581549 0.166E-02 0.380375 0.179E-01 0.005427 0.153E-03 4865.0117 + 5 -225.582848 0.186E-02 0.393750 0.196E-01 0.005559 0.182E-03 5622.5486 + 6 -225.582498 0.153E-02 0.389153 0.163E-01 0.005538 0.146E-03 6409.7719 + 7 -225.581736 0.151E-02 0.381352 0.159E-01 0.005461 0.147E-03 6981.7641 + 8 -225.582028 0.132E-02 0.384543 0.141E-01 0.005487 0.128E-03 7730.5935 + 9 -225.581686 0.121E-02 0.380791 0.130E-01 0.005455 0.116E-03 8402.9566 + 10 -225.581437 0.111E-02 0.377840 0.120E-01 0.005436 0.105E-03 8498.9526 + 11 -225.581415 0.994E-03 0.377670 0.107E-01 0.005435 0.935E-04 8619.5894 + 12 -225.581356 0.906E-03 0.376946 0.980E-02 0.005430 0.850E-04 9033.4336 + 13 -225.581439 0.824E-03 0.378965 0.910E-02 0.005424 0.778E-04 9163.6991 + 14 -225.581359 0.759E-03 0.378161 0.837E-02 0.005416 0.718E-04 9486.2841 + 15 -225.581461 0.713E-03 0.379120 0.784E-02 0.005428 0.678E-04 9791.0099 + 16 -225.581507 0.667E-03 0.379882 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0.102E-03 0.386919 0.113E-02 0.005468 0.959E-05 32015.7803 + 761 -225.582023 0.102E-03 0.386925 0.113E-02 0.005468 0.957E-05 32029.4673 + 762 -225.582021 0.102E-03 0.386910 0.113E-02 0.005468 0.956E-05 32031.3388 + 763 -225.582021 0.102E-03 0.386910 0.113E-02 0.005468 0.955E-05 32036.2203 + 764 -225.582023 0.102E-03 0.386944 0.113E-02 0.005468 0.954E-05 32054.7911 + 766 -225.582026 0.102E-03 0.386968 0.113E-02 0.005468 0.952E-05 32061.6201 + 767 -225.582026 0.102E-03 0.386974 0.112E-02 0.005468 0.951E-05 32069.5198 + 768 -225.582021 0.102E-03 0.386912 0.112E-02 0.005468 0.951E-05 32081.3044 + 769 -225.582018 0.102E-03 0.386874 0.112E-02 0.005468 0.950E-05 32093.1679 + 770 -225.582016 0.101E-03 0.386852 0.112E-02 0.005467 0.949E-05 32111.5767 + 771 -225.582017 0.101E-03 0.386860 0.112E-02 0.005468 0.948E-05 32113.6454 + 772 -225.582014 0.101E-03 0.386832 0.112E-02 0.005467 0.947E-05 32131.6593 + 773 -225.582016 0.101E-03 0.386854 0.112E-02 0.005467 0.946E-05 32134.6617 + 774 -225.582016 0.101E-03 0.386853 0.112E-02 0.005467 0.945E-05 32145.5398 + 775 -225.582013 0.101E-03 0.386827 0.112E-02 0.005467 0.944E-05 32163.2259 + 776 -225.582008 0.101E-03 0.386775 0.112E-02 0.005467 0.944E-05 32168.1044 + 777 -225.582003 0.101E-03 0.386722 0.112E-02 0.005466 0.944E-05 32170.9701 + 778 -225.581999 0.101E-03 0.386679 0.111E-02 0.005466 0.944E-05 32181.6746 + 780 -225.581996 0.101E-03 0.386639 0.111E-02 0.005466 0.942E-05 32184.5630 + 781 -225.581994 0.100E-03 0.386615 0.111E-02 0.005465 0.941E-05 32194.0306 + 782 -225.581992 0.100E-03 0.386592 0.111E-02 0.005465 0.940E-05 32206.9229 + 785 -225.581990 0.100E-03 0.386561 0.111E-02 0.005465 0.936E-05 32211.9093 + 786 -225.581990 0.999E-04 0.386561 0.110E-02 0.005465 0.935E-05 32233.1342 + 787 -225.581986 0.998E-04 0.386508 0.110E-02 0.005465 0.934E-05 32237.9144 + 788 -225.581987 0.997E-04 0.386529 0.110E-02 0.005465 0.933E-05 32242.4856 + 789 -225.581991 0.997E-04 0.386565 0.110E-02 0.005465 0.933E-05 32257.4818 + 791 -225.581989 0.995E-04 0.386540 0.110E-02 0.005465 0.931E-05 32258.7041 + 792 -225.581986 0.994E-04 0.386502 0.110E-02 0.005465 0.930E-05 32262.4968 + 793 -225.581982 0.993E-04 0.386457 0.110E-02 0.005464 0.930E-05 32272.2969 + 794 -225.581979 0.992E-04 0.386424 0.110E-02 0.005464 0.929E-05 32284.0866 + 795 -225.581976 0.992E-04 0.386379 0.110E-02 0.005464 0.928E-05 32297.7990 + 796 -225.581973 0.991E-04 0.386347 0.110E-02 0.005464 0.927E-05 32307.3192 + 797 -225.581970 0.990E-04 0.386317 0.110E-02 0.005463 0.927E-05 32311.8490 + 798 -225.581970 0.989E-04 0.386312 0.109E-02 0.005463 0.926E-05 32315.8800 + 799 -225.581971 0.988E-04 0.386331 0.109E-02 0.005463 0.924E-05 32333.2888 + 800 -225.581973 0.987E-04 0.386343 0.109E-02 0.005464 0.924E-05 32358.5126 + 802 -225.581976 0.986E-04 0.386385 0.109E-02 0.005464 0.923E-05 32362.5615 + 803 -225.581974 0.985E-04 0.386357 0.109E-02 0.005464 0.922E-05 32370.3603 + 804 -225.581983 0.988E-04 0.386447 0.109E-02 0.005465 0.925E-05 32384.1506 + 805 -225.581993 0.992E-04 0.386544 0.109E-02 0.005466 0.930E-05 32394.6087 + 806 -225.581994 0.991E-04 0.386571 0.109E-02 0.005466 0.929E-05 32397.2205 + 807 -225.581994 0.989E-04 0.386577 0.109E-02 0.005466 0.928E-05 32408.6851 + 808 -225.581993 0.988E-04 0.386566 0.109E-02 0.005466 0.927E-05 32415.4219 + 809 -225.581992 0.987E-04 0.386563 0.109E-02 0.005465 0.926E-05 32418.8810 + 810 -225.581988 0.987E-04 0.386521 0.109E-02 0.005465 0.925E-05 32423.4789 + 811 -225.581990 0.986E-04 0.386540 0.109E-02 0.005465 0.924E-05 32433.0377 + 814 -225.581986 0.982E-04 0.386495 0.108E-02 0.005465 0.921E-05 32439.5194 + 815 -225.581987 0.981E-04 0.386512 0.108E-02 0.005465 0.920E-05 32441.1186 + 816 -225.581985 0.980E-04 0.386491 0.108E-02 0.005465 0.919E-05 32444.4908 + 817 -225.581991 0.981E-04 0.386540 0.108E-02 0.005465 0.921E-05 32464.4013 + 818 -225.581990 0.980E-04 0.386532 0.108E-02 0.005465 0.919E-05 32468.4322 + 819 -225.581991 0.978E-04 0.386545 0.108E-02 0.005465 0.918E-05 32484.2726 + 821 -225.581988 0.976E-04 0.386519 0.108E-02 0.005465 0.916E-05 32489.9927 + 822 -225.581993 0.977E-04 0.386569 0.108E-02 0.005466 0.917E-05 32492.8491 + 823 -225.581996 0.976E-04 0.386599 0.108E-02 0.005466 0.916E-05 32494.9922 + 824 -225.581998 0.975E-04 0.386635 0.108E-02 0.005466 0.915E-05 32508.7740 + 826 -225.581984 0.967E-04 0.386474 0.107E-02 0.005465 0.909E-05 32513.9188 + 827 -225.581986 0.966E-04 0.386504 0.106E-02 0.005465 0.908E-05 32516.8650 + 828 -225.581984 0.965E-04 0.386483 0.106E-02 0.005465 0.907E-05 32532.3854 + 831 -225.581989 0.964E-04 0.386546 0.106E-02 0.005465 0.906E-05 32539.3783 + 832 -225.581992 0.963E-04 0.386588 0.106E-02 0.005465 0.905E-05 32557.8720 + 833 -225.581987 0.963E-04 0.386531 0.106E-02 0.005465 0.905E-05 32584.3799 + 835 -225.581986 0.962E-04 0.386518 0.106E-02 0.005465 0.904E-05 32596.3103 + 836 -225.581987 0.961E-04 0.386525 0.106E-02 0.005465 0.903E-05 32611.1287 + 839 -225.581985 0.958E-04 0.386503 0.106E-02 0.005465 0.900E-05 32614.2014 + 840 -225.581982 0.957E-04 0.386467 0.106E-02 0.005464 0.900E-05 32618.7942 + 841 -225.581986 0.957E-04 0.386511 0.106E-02 0.005465 0.900E-05 32621.6935 + 842 -225.581985 0.956E-04 0.386498 0.105E-02 0.005465 0.899E-05 32638.2663 + 843 -225.581982 0.956E-04 0.386464 0.105E-02 0.005464 0.898E-05 32646.4752 + 844 -225.581987 0.956E-04 0.386524 0.105E-02 0.005465 0.898E-05 32648.9346 + 845 -225.581988 0.955E-04 0.386521 0.105E-02 0.005465 0.897E-05 32663.0184 + 847 -225.581983 0.953E-04 0.386475 0.105E-02 0.005465 0.896E-05 32666.7355 + 848 -225.581980 0.953E-04 0.386439 0.105E-02 0.005464 0.895E-05 32670.8012 + 849 -225.581983 0.952E-04 0.386479 0.105E-02 0.005465 0.895E-05 32688.4454 + 851 -225.581983 0.950E-04 0.386474 0.105E-02 0.005464 0.893E-05 32703.2920 + 852 -225.581982 0.949E-04 0.386458 0.105E-02 0.005464 0.892E-05 32712.0240 + 854 -225.581976 0.948E-04 0.386392 0.104E-02 0.005464 0.890E-05 32713.8385 + 855 -225.581974 0.947E-04 0.386374 0.104E-02 0.005464 0.890E-05 32717.3474 + 856 -225.581977 0.946E-04 0.386409 0.104E-02 0.005464 0.889E-05 32723.0735 + 857 -225.581978 0.945E-04 0.386420 0.104E-02 0.005464 0.888E-05 32736.9849 + 858 -225.581980 0.944E-04 0.386434 0.104E-02 0.005464 0.887E-05 32740.2023 + 859 -225.581979 0.943E-04 0.386426 0.104E-02 0.005464 0.886E-05 32748.1244 + 861 -225.581978 0.941E-04 0.386402 0.104E-02 0.005464 0.884E-05 32762.4307 + 862 -225.581974 0.941E-04 0.386355 0.104E-02 0.005464 0.884E-05 32769.6238 + 863 -225.581973 0.940E-04 0.386347 0.104E-02 0.005464 0.883E-05 32772.7376 + 864 -225.581971 0.939E-04 0.386326 0.104E-02 0.005464 0.882E-05 32777.3759 + 865 -225.581967 0.939E-04 0.386281 0.104E-02 0.005463 0.882E-05 32786.7876 + 866 -225.581963 0.938E-04 0.386234 0.103E-02 0.005463 0.882E-05 32797.2027 + 867 -225.581966 0.938E-04 0.386259 0.103E-02 0.005463 0.881E-05 32801.3996 + 868 -225.581963 0.937E-04 0.386226 0.103E-02 0.005463 0.880E-05 32812.5923 + 870 -225.581970 0.938E-04 0.386294 0.103E-02 0.005464 0.882E-05 32822.7123 + 871 -225.581968 0.937E-04 0.386285 0.103E-02 0.005463 0.882E-05 32823.9386 + 872 -225.581973 0.937E-04 0.386324 0.103E-02 0.005464 0.882E-05 32843.0397 + 873 -225.581971 0.937E-04 0.386300 0.103E-02 0.005464 0.881E-05 32847.5661 + 874 -225.581969 0.936E-04 0.386273 0.103E-02 0.005464 0.880E-05 32848.8084 + 875 -225.581966 0.935E-04 0.386242 0.103E-02 0.005463 0.880E-05 32862.0397 + 878 -225.581963 0.933E-04 0.386221 0.103E-02 0.005463 0.878E-05 32867.2479 + 879 -225.581964 0.932E-04 0.386230 0.103E-02 0.005463 0.877E-05 32888.0148 + 880 -225.581963 0.931E-04 0.386208 0.103E-02 0.005463 0.876E-05 32891.0347 + 881 -225.581961 0.930E-04 0.386188 0.102E-02 0.005463 0.875E-05 32897.4930 + 882 -225.581963 0.929E-04 0.386218 0.102E-02 0.005463 0.874E-05 32901.8026 + 883 -225.581961 0.929E-04 0.386187 0.102E-02 0.005463 0.874E-05 32916.2508 + 884 -225.581957 0.928E-04 0.386144 0.102E-02 0.005463 0.873E-05 32920.3460 + 885 -225.581956 0.927E-04 0.386142 0.102E-02 0.005462 0.872E-05 32937.5372 + 887 -225.581960 0.929E-04 0.386191 0.102E-02 0.005463 0.873E-05 32945.5744 + 888 -225.581963 0.928E-04 0.386220 0.102E-02 0.005463 0.873E-05 32963.4900 + 889 -225.581961 0.927E-04 0.386197 0.102E-02 0.005463 0.872E-05 32972.3765 + 890 -225.581963 0.926E-04 0.386206 0.102E-02 0.005463 0.872E-05 32975.3468 + 891 -225.581961 0.926E-04 0.386182 0.102E-02 0.005463 0.871E-05 32988.6052 + 892 -225.581962 0.925E-04 0.386195 0.102E-02 0.005463 0.870E-05 32999.8757 + 893 -225.581963 0.924E-04 0.386209 0.102E-02 0.005463 0.869E-05 33018.6833 + 896 -225.581959 0.921E-04 0.386159 0.102E-02 0.005463 0.867E-05 33041.8569 + 898 -225.581953 0.920E-04 0.386089 0.101E-02 0.005462 0.865E-05 33048.6298 + 899 -225.581950 0.920E-04 0.386065 0.101E-02 0.005462 0.865E-05 33055.3265 + 900 -225.581953 0.919E-04 0.386092 0.101E-02 0.005462 0.864E-05 33065.7760 + 901 -225.581947 0.916E-04 0.386026 0.101E-02 0.005462 0.860E-05 33070.8055 + 902 -225.581947 0.915E-04 0.386026 0.101E-02 0.005462 0.859E-05 33077.4674 + 903 -225.581946 0.914E-04 0.386016 0.101E-02 0.005462 0.858E-05 33091.6353 + 905 -225.581948 0.912E-04 0.386048 0.101E-02 0.005462 0.856E-05 33097.5498 + 906 -225.581945 0.912E-04 0.386018 0.101E-02 0.005461 0.856E-05 33118.0751 + 909 -225.581933 0.912E-04 0.385894 0.101E-02 0.005460 0.856E-05 33123.1396 + 910 -225.581931 0.911E-04 0.385870 0.101E-02 0.005460 0.855E-05 33128.6377 + 911 -225.581932 0.910E-04 0.385880 0.100E-02 0.005460 0.854E-05 33145.2489 + 912 -225.581929 0.909E-04 0.385852 0.100E-02 0.005460 0.853E-05 33146.8423 + 913 -225.581927 0.908E-04 0.385832 0.100E-02 0.005460 0.853E-05 33148.8332 + 914 -225.581929 0.908E-04 0.385846 0.100E-02 0.005460 0.852E-05 33152.2407 + 915 -225.581925 0.908E-04 0.385798 0.100E-02 0.005459 0.852E-05 33157.5630 + 916 -225.581924 0.907E-04 0.385786 0.100E-02 0.005459 0.851E-05 33170.2437 + 918 -225.581925 0.905E-04 0.385802 0.999E-03 0.005459 0.849E-05 33180.2162 + 919 -225.581924 0.904E-04 0.385791 0.998E-03 0.005459 0.848E-05 33196.1458 + 920 -225.581923 0.903E-04 0.385780 0.997E-03 0.005459 0.847E-05 33201.6698 + 921 -225.581923 0.902E-04 0.385773 0.996E-03 0.005459 0.847E-05 33206.1869 + 922 -225.581925 0.901E-04 0.385792 0.995E-03 0.005459 0.846E-05 33209.2836 + 923 -225.581919 0.902E-04 0.385735 0.995E-03 0.005459 0.846E-05 33222.5682 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.458927396062507E-003 + ------- + +.. >>>>> [ RES MEM : 8.781895 GB ] [ VIRT MEM : 20.754795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50128.770283 s ] [ CPU TIME: 6376657.654819 s ] <<<<< .. + +* Number of generators 5242861 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.855709 GB ] [ VIRT MEM : 20.836510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50128.891074 s ] [ CPU TIME: 6376657.775462 s ] <<<<< .. + +* Number of selectors 5242861 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9399318313106597 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.53684452 +# PT2 -0.04507466 0.00009018 +# rPT2 -0.04482994 0.00008969 +# +# E+PT2 -225.58191919 0.00009018 +# E+rPT2 -225.58167446 0.00008969 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.783785944306439E-003 + E = -225.536844521323 + Variance = 0.385735154292808 +/- 9.951914097401202E-004 + PT norm = 7.388455451623503E-002 +/- 5.727462350601582E-005 + PT2 = -4.507466385644377E-002 +/- 9.017935500919440E-005 + rPT2 = -4.482994046626861E-002 +/- 8.968974520196551E-005 + E+PT2 = -225.581919185179 +/- 9.017935500919440E-005 + E+rPT2 = -225.581674461789 +/- 8.968974520196551E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.113725622400 + Vee = 238.723517917202 + Vecp = 0.000000000000000E+000 + T = 225.349013612663 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0512 -225.61186952 + -0.0576 -225.61308120 + -0.0646 -225.61235164 + -0.0717 -225.61314430 + -0.0807 -225.61214326 + -0.0909 -225.61202279 + -0.1047 -225.61154056 + =========== =================== + +* Number of unique alpha determinants 538052 +* Number of unique beta determinants 538106 + +.. >>>>> [ RES MEM : 7.322552 GB ] [ VIRT MEM : 20.372028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50539.659860 s ] [ CPU TIME: 6423336.681591 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.51212645694613 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5368445213 0.002784 0.126E-02 + 1 -225.5467427103 0.002542 0.167E-03 + 2 -225.5470018840 0.002645 0.149E-04 + 3 -225.5470419503 0.002686 0.156E-05 + 4 -225.5470505268 0.002694 0.350E-06 + 5 -225.5470528662 0.002692 0.102E-06 + 6 -225.5470535206 0.002693 0.289E-07 + 7 -225.5470537065 0.002694 0.783E-08 + 8 -225.5470537536 0.002694 0.203E-08 + 9 -225.5470537652 0.002694 0.531E-09 + 10 -225.5470537681 0.002694 0.142E-09 + 11 -225.5470537689 0.002695 0.396E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.667843 GB ] [ VIRT MEM : 34.379848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54787.292162 s ] [ CPU TIME: 6916028.138316 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.183411 GB ] [ VIRT MEM : 20.200142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54788.315604 s ] [ CPU TIME: 6916037.003313 s ] <<<<< .. + +* Energy of state 1 -225.5470537689119 +* S^2 of state 1 0.2694507031559234E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.174553 GB ] [ VIRT MEM : 20.200142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54845.500359 s ] [ CPU TIME: 6916604.819086 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.454571 GB ] [ VIRT MEM : 18.505932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54848.993336 s ] [ CPU TIME: 6916803.020259 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5470537689119 + +.. >>>>> [ RES MEM : 8.106705 GB ] [ VIRT MEM : 20.248138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54854.183820 s ] [ CPU TIME: 6917354.095925 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.106705 GB ] [ VIRT MEM : 20.248138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54854.407246 s ] [ CPU TIME: 6917354.319230 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 638 +* Number of tasks 10977775 +* Number of fragmented tasks 10285 +* Number of threads for PT2 128 +* Memory (Gb) 33.22952973637730 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.583396 0.200E-02 0.313749 0.223E-01 0.004358 0.174E-03 8051.5417 + 4 -225.584791 0.202E-02 0.328063 0.216E-01 0.004498 0.190E-03 9668.4103 + 5 -225.585284 0.161E-02 0.333941 0.175E-01 0.004544 0.151E-03 11087.2938 + 6 -225.585525 0.133E-02 0.337098 0.146E-01 0.004558 0.124E-03 12580.3221 + 7 -225.586269 0.136E-02 0.344436 0.144E-01 0.004636 0.132E-03 13602.1166 + 8 -225.585905 0.122E-02 0.339980 0.131E-01 0.004610 0.117E-03 15051.1349 + 9 -225.585833 0.107E-02 0.339913 0.115E-01 0.004595 0.104E-03 16448.9560 + 10 -225.585877 0.963E-03 0.339679 0.103E-01 0.004606 0.936E-04 16739.0124 + 11 -225.585723 0.882E-03 0.338047 0.941E-02 0.004592 0.858E-04 16972.3186 + 12 -225.585375 0.881E-03 0.334150 0.949E-02 0.004560 0.848E-04 17736.2704 + 13 -225.585070 0.867E-03 0.331068 0.927E-02 0.004528 0.844E-04 17994.8439 + 14 -225.585270 0.827E-03 0.332952 0.878E-02 0.004550 0.811E-04 18746.3400 + 15 -225.585379 0.777E-03 0.334137 0.825E-02 0.004559 0.761E-04 19444.0585 + 16 -225.585385 0.726E-03 0.334642 0.774E-02 0.004556 0.708E-04 19533.6815 + 17 -225.585297 0.687E-03 0.333891 0.730E-02 0.004546 0.672E-04 19726.8911 + 18 -225.585043 0.702E-03 0.331029 0.750E-02 0.004523 0.682E-04 20082.4112 + 19 -225.585141 0.671E-03 0.332123 0.717E-02 0.004532 0.650E-04 21014.7725 + 20 -225.584980 0.653E-03 0.330219 0.703E-02 0.004518 0.627E-04 21946.5349 + 21 -225.585112 0.635E-03 0.331225 0.676E-02 0.004535 0.619E-04 22043.0458 + 22 -225.584916 0.637E-03 0.329181 0.677E-02 0.004515 0.623E-04 22304.0277 + 23 -225.584745 0.632E-03 0.327383 0.672E-02 0.004498 0.618E-04 22520.9605 + 24 -225.584873 0.618E-03 0.328581 0.654E-02 0.004511 0.607E-04 22865.1864 + 25 -225.584866 0.593E-03 0.328389 0.628E-02 0.004512 0.582E-04 23093.1863 + 26 -225.584798 0.576E-03 0.327964 0.606E-02 0.004503 0.569E-04 23256.6605 + 27 -225.584968 0.580E-03 0.330229 0.626E-02 0.004516 0.562E-04 24110.6893 + 28 -225.584984 0.561E-03 0.330248 0.605E-02 0.004518 0.544E-04 24852.5294 + 29 -225.584964 0.541E-03 0.329842 0.585E-02 0.004519 0.525E-04 25382.1840 + 30 -225.584883 0.529E-03 0.329006 0.571E-02 0.004510 0.514E-04 26023.2343 + 31 -225.584935 0.514E-03 0.329727 0.557E-02 0.004514 0.498E-04 26250.4980 + 32 -225.584907 0.501E-03 0.329423 0.541E-02 0.004510 0.486E-04 26759.8078 + 33 -225.584854 0.488E-03 0.328781 0.529E-02 0.004505 0.474E-04 26977.6320 + 34 -225.584752 0.485E-03 0.327611 0.526E-02 0.004497 0.468E-04 27659.2358 + 35 -225.584727 0.471E-03 0.327345 0.511E-02 0.004495 0.453E-04 27887.8463 + 36 -225.584748 0.458E-03 0.327498 0.497E-02 0.004498 0.442E-04 28114.9187 + 37 -225.584761 0.449E-03 0.327744 0.486E-02 0.004498 0.434E-04 28283.4849 + 38 -225.584815 0.440E-03 0.328382 0.477E-02 0.004502 0.424E-04 28426.7114 + 39 -225.584762 0.432E-03 0.327746 0.469E-02 0.004498 0.415E-04 28767.5998 + 40 -225.584964 0.467E-03 0.329966 0.509E-02 0.004517 0.447E-04 28979.9820 + 41 -225.584996 0.458E-03 0.330335 0.498E-02 0.004519 0.439E-04 29436.7734 + 42 -225.584962 0.448E-03 0.330177 0.486E-02 0.004513 0.433E-04 29828.1160 + 43 -225.584981 0.440E-03 0.330361 0.477E-02 0.004515 0.426E-04 30343.6904 + 44 -225.584959 0.430E-03 0.330083 0.466E-02 0.004514 0.416E-04 30470.0786 + 45 -225.585016 0.423E-03 0.330467 0.457E-02 0.004522 0.412E-04 30758.8134 + 46 -225.585180 0.446E-03 0.332379 0.487E-02 0.004536 0.426E-04 30837.8245 + 47 -225.585283 0.449E-03 0.333478 0.490E-02 0.004546 0.429E-04 31234.5908 + 48 -225.585309 0.440E-03 0.333729 0.480E-02 0.004548 0.421E-04 31423.8345 + 49 -225.585227 0.439E-03 0.332744 0.481E-02 0.004542 0.417E-04 31705.1197 + 50 -225.585228 0.430E-03 0.332710 0.470E-02 0.004543 0.411E-04 31958.6124 + 51 -225.585270 0.424E-03 0.333206 0.464E-02 0.004546 0.404E-04 32185.1625 + 52 -225.585281 0.415E-03 0.333215 0.454E-02 0.004549 0.396E-04 32377.0353 + 53 -225.585287 0.407E-03 0.333400 0.446E-02 0.004548 0.389E-04 32513.1343 + 54 -225.585418 0.422E-03 0.334688 0.458E-02 0.004561 0.403E-04 32734.2076 + 55 -225.585433 0.414E-03 0.334943 0.450E-02 0.004562 0.396E-04 32867.2741 + 56 -225.585497 0.412E-03 0.335606 0.447E-02 0.004569 0.394E-04 32917.9455 + 57 -225.585603 0.422E-03 0.336774 0.457E-02 0.004578 0.405E-04 32923.9681 + 58 -225.585607 0.415E-03 0.336613 0.450E-02 0.004581 0.399E-04 33128.7551 + 59 -225.585616 0.408E-03 0.336759 0.442E-02 0.004581 0.392E-04 33130.8087 + 60 -225.585721 0.412E-03 0.337837 0.447E-02 0.004591 0.394E-04 33230.7006 + 61 -225.585676 0.408E-03 0.337265 0.443E-02 0.004588 0.389E-04 33369.6654 + 62 -225.585880 0.450E-03 0.339783 0.504E-02 0.004604 0.417E-04 33490.5538 + 63 -225.585907 0.444E-03 0.340016 0.496E-02 0.004607 0.411E-04 33679.8881 + 64 -225.585929 0.438E-03 0.340170 0.489E-02 0.004610 0.406E-04 33717.4976 + 65 -225.585905 0.430E-03 0.339868 0.481E-02 0.004608 0.397E-04 33781.2211 + 67 -225.585970 0.424E-03 0.340686 0.473E-02 0.004613 0.394E-04 33900.8307 + 68 -225.586027 0.422E-03 0.341313 0.470E-02 0.004619 0.392E-04 34035.0153 + 69 -225.586046 0.416E-03 0.341461 0.464E-02 0.004621 0.387E-04 34191.3220 + 70 -225.586110 0.415E-03 0.342171 0.463E-02 0.004627 0.386E-04 34216.3445 + 71 -225.586084 0.410E-03 0.341974 0.456E-02 0.004624 0.382E-04 34414.2689 + 72 -225.586058 0.406E-03 0.341611 0.452E-02 0.004623 0.377E-04 34430.9544 + 73 -225.586106 0.403E-03 0.342015 0.448E-02 0.004628 0.376E-04 34516.0236 + 74 -225.586124 0.398E-03 0.342234 0.442E-02 0.004630 0.371E-04 34706.8009 + 75 -225.586140 0.393E-03 0.342386 0.436E-02 0.004632 0.367E-04 34780.9450 + 76 -225.586091 0.391E-03 0.341820 0.434E-02 0.004627 0.365E-04 34869.9200 + 77 -225.586096 0.386E-03 0.341889 0.429E-02 0.004628 0.360E-04 35057.8352 + 78 -225.586089 0.380E-03 0.341837 0.422E-02 0.004627 0.356E-04 35227.7969 + 79 -225.586160 0.382E-03 0.342724 0.426E-02 0.004632 0.356E-04 35235.5497 + 80 -225.586194 0.379E-03 0.342930 0.421E-02 0.004637 0.355E-04 35430.1532 + 81 -225.586238 0.377E-03 0.343403 0.419E-02 0.004641 0.353E-04 35504.2849 + 82 -225.586226 0.372E-03 0.343360 0.414E-02 0.004640 0.349E-04 35644.0918 + 83 -225.586198 0.369E-03 0.343066 0.410E-02 0.004637 0.345E-04 35680.7782 + 84 -225.586227 0.365E-03 0.343359 0.406E-02 0.004640 0.341E-04 35815.8040 + 85 -225.586240 0.361E-03 0.343437 0.401E-02 0.004642 0.337E-04 35915.5907 + 86 -225.586185 0.361E-03 0.342793 0.401E-02 0.004637 0.336E-04 36083.0762 + 87 -225.586192 0.357E-03 0.342909 0.397E-02 0.004637 0.332E-04 36236.5387 + 88 -225.586206 0.353E-03 0.343036 0.393E-02 0.004639 0.329E-04 36245.4081 + 89 -225.586202 0.349E-03 0.343064 0.388E-02 0.004638 0.325E-04 36371.3474 + 90 -225.586183 0.346E-03 0.342922 0.385E-02 0.004635 0.323E-04 36396.2763 + 91 -225.586207 0.343E-03 0.343432 0.384E-02 0.004635 0.319E-04 36589.8560 + 92 -225.586157 0.343E-03 0.342910 0.383E-02 0.004630 0.320E-04 36692.4761 + 93 -225.586167 0.339E-03 0.343024 0.379E-02 0.004630 0.316E-04 36814.9886 + 94 -225.586113 0.340E-03 0.342482 0.379E-02 0.004625 0.317E-04 36842.2192 + 95 -225.586112 0.336E-03 0.342494 0.375E-02 0.004625 0.314E-04 36894.4900 + 96 -225.586139 0.334E-03 0.342729 0.372E-02 0.004628 0.312E-04 37028.2753 + 97 -225.586130 0.331E-03 0.342664 0.368E-02 0.004627 0.309E-04 37193.3901 + 98 -225.586138 0.327E-03 0.342753 0.365E-02 0.004628 0.306E-04 37260.0621 + 99 -225.586192 0.329E-03 0.343402 0.367E-02 0.004633 0.306E-04 37280.8455 + 100 -225.586155 0.327E-03 0.343031 0.365E-02 0.004629 0.306E-04 37368.0895 + 101 -225.586130 0.325E-03 0.342761 0.362E-02 0.004626 0.304E-04 37412.1886 + 102 -225.586147 0.322E-03 0.342999 0.360E-02 0.004627 0.301E-04 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0.340914 0.909E-03 0.004614 0.761E-05 72563.9430 + 1289 -225.585979 0.817E-04 0.340916 0.908E-03 0.004614 0.760E-05 72574.2970 + 1290 -225.585981 0.816E-04 0.340932 0.908E-03 0.004615 0.760E-05 72596.3224 + 1293 -225.585985 0.815E-04 0.340975 0.907E-03 0.004615 0.759E-05 72611.0945 + 1294 -225.585987 0.815E-04 0.341005 0.906E-03 0.004615 0.759E-05 72615.2725 + 1295 -225.585984 0.815E-04 0.340974 0.906E-03 0.004615 0.759E-05 72640.6662 + 1297 -225.585986 0.814E-04 0.340981 0.905E-03 0.004615 0.758E-05 72649.1491 + 1298 -225.585983 0.814E-04 0.340953 0.905E-03 0.004615 0.758E-05 72658.6475 + 1299 -225.585987 0.814E-04 0.341003 0.905E-03 0.004615 0.758E-05 72668.4614 + 1300 -225.585984 0.814E-04 0.340970 0.905E-03 0.004615 0.758E-05 72686.7728 + 1301 -225.585984 0.813E-04 0.340967 0.905E-03 0.004615 0.757E-05 72695.2398 + 1302 -225.585982 0.813E-04 0.340953 0.904E-03 0.004615 0.757E-05 72705.0571 + 1303 -225.585988 0.814E-04 0.341015 0.905E-03 0.004615 0.758E-05 72726.1467 + 1304 -225.585988 0.813E-04 0.341025 0.905E-03 0.004615 0.757E-05 72731.4192 + 1305 -225.585988 0.813E-04 0.341013 0.904E-03 0.004615 0.756E-05 72740.8956 + 1306 -225.585989 0.812E-04 0.341036 0.904E-03 0.004615 0.756E-05 72747.8745 + 1307 -225.585986 0.812E-04 0.341002 0.904E-03 0.004615 0.756E-05 72771.1277 + 1311 -225.585989 0.810E-04 0.341023 0.901E-03 0.004615 0.754E-05 72784.7632 + 1312 -225.585988 0.810E-04 0.341007 0.901E-03 0.004615 0.754E-05 72792.3475 + 1313 -225.585988 0.809E-04 0.341017 0.900E-03 0.004615 0.753E-05 72819.8678 + 1316 -225.585988 0.808E-04 0.341018 0.898E-03 0.004615 0.752E-05 72827.1549 + 1317 -225.585988 0.807E-04 0.341023 0.898E-03 0.004615 0.751E-05 72829.5110 + 1318 -225.585987 0.807E-04 0.341015 0.897E-03 0.004615 0.751E-05 72872.2487 + 1321 -225.585992 0.806E-04 0.341054 0.896E-03 0.004615 0.750E-05 72878.7280 + 1322 -225.585988 0.806E-04 0.341017 0.896E-03 0.004615 0.750E-05 72886.3899 + 1323 -225.585990 0.805E-04 0.341040 0.895E-03 0.004615 0.750E-05 72891.8065 + 1324 -225.585987 0.805E-04 0.341006 0.895E-03 0.004615 0.750E-05 72918.3195 + 1326 -225.585986 0.804E-04 0.341000 0.894E-03 0.004615 0.749E-05 72919.4436 + 1327 -225.585987 0.804E-04 0.341009 0.894E-03 0.004615 0.748E-05 72924.9927 + 1328 -225.585985 0.803E-04 0.340982 0.893E-03 0.004615 0.748E-05 72944.8773 + 1329 -225.585985 0.803E-04 0.340984 0.893E-03 0.004615 0.747E-05 72963.3744 + 1330 -225.585982 0.803E-04 0.340955 0.892E-03 0.004615 0.747E-05 72973.0098 + 1331 -225.585978 0.803E-04 0.340915 0.893E-03 0.004614 0.748E-05 72979.5938 + 1332 -225.585975 0.803E-04 0.340876 0.893E-03 0.004614 0.748E-05 72986.2770 + 1333 -225.585974 0.803E-04 0.340865 0.892E-03 0.004614 0.747E-05 73008.0500 + 1335 -225.585973 0.802E-04 0.340857 0.891E-03 0.004614 0.746E-05 73011.6013 + 1336 -225.585973 0.801E-04 0.340860 0.891E-03 0.004614 0.746E-05 73018.5048 + 1337 -225.585973 0.800E-04 0.340855 0.890E-03 0.004614 0.745E-05 73055.9479 + 1339 -225.585972 0.799E-04 0.340839 0.889E-03 0.004614 0.744E-05 73057.4384 + 1340 -225.585973 0.799E-04 0.340850 0.888E-03 0.004614 0.744E-05 73062.8486 + 1341 -225.585973 0.798E-04 0.340855 0.888E-03 0.004614 0.743E-05 73075.3127 + 1342 -225.585972 0.798E-04 0.340843 0.887E-03 0.004614 0.743E-05 73103.1971 + 1345 -225.585973 0.800E-04 0.340849 0.888E-03 0.004614 0.745E-05 73113.5622 + 1346 -225.585973 0.799E-04 0.340862 0.888E-03 0.004614 0.744E-05 73124.0084 + 1347 -225.585970 0.799E-04 0.340827 0.888E-03 0.004613 0.745E-05 73144.7231 + 1349 -225.585970 0.798E-04 0.340832 0.887E-03 0.004613 0.743E-05 73156.1463 + 1350 -225.585968 0.797E-04 0.340809 0.886E-03 0.004613 0.743E-05 73167.2453 + 1351 -225.585969 0.797E-04 0.340815 0.886E-03 0.004613 0.742E-05 73194.3922 + 1354 -225.585972 0.796E-04 0.340846 0.884E-03 0.004614 0.742E-05 73205.3131 + 1355 -225.585968 0.796E-04 0.340809 0.884E-03 0.004613 0.742E-05 73209.5625 + 1356 -225.585965 0.796E-04 0.340774 0.885E-03 0.004613 0.742E-05 73221.0839 + 1357 -225.585964 0.795E-04 0.340762 0.884E-03 0.004613 0.741E-05 73240.1101 + 1360 -225.585974 0.797E-04 0.340862 0.885E-03 0.004614 0.742E-05 73249.9829 + 1361 -225.585971 0.796E-04 0.340831 0.885E-03 0.004614 0.742E-05 73257.3470 + 1362 -225.585970 0.796E-04 0.340818 0.884E-03 0.004613 0.742E-05 73292.4936 + 1365 -225.585962 0.795E-04 0.340739 0.884E-03 0.004613 0.741E-05 73295.4225 + 1366 -225.585962 0.795E-04 0.340735 0.883E-03 0.004613 0.741E-05 73309.5921 + 1367 -225.585962 0.794E-04 0.340738 0.882E-03 0.004613 0.740E-05 73318.7821 + 1368 -225.585960 0.794E-04 0.340711 0.882E-03 0.004612 0.740E-05 73337.3417 + 1369 -225.585959 0.793E-04 0.340700 0.882E-03 0.004612 0.739E-05 73341.1605 + 1370 -225.585958 0.793E-04 0.340694 0.881E-03 0.004612 0.739E-05 73348.7753 + 1371 -225.585958 0.792E-04 0.340697 0.880E-03 0.004612 0.738E-05 73365.5156 + 1372 -225.585956 0.792E-04 0.340676 0.880E-03 0.004612 0.738E-05 73378.8700 + 1373 -225.585955 0.791E-04 0.340661 0.879E-03 0.004612 0.737E-05 73385.2769 + 1374 -225.585957 0.791E-04 0.340678 0.879E-03 0.004612 0.737E-05 73391.3416 + 1375 -225.585957 0.790E-04 0.340679 0.878E-03 0.004612 0.737E-05 73421.0490 + 1377 -225.585957 0.789E-04 0.340683 0.877E-03 0.004612 0.736E-05 73423.3905 + 1378 -225.585956 0.789E-04 0.340676 0.876E-03 0.004612 0.735E-05 73438.6592 + 1379 -225.585958 0.789E-04 0.340701 0.876E-03 0.004612 0.735E-05 73448.5092 + 1380 -225.585961 0.789E-04 0.340733 0.876E-03 0.004613 0.735E-05 73467.3093 + 1382 -225.585965 0.788E-04 0.340766 0.875E-03 0.004613 0.734E-05 73481.9774 + 1383 -225.585966 0.787E-04 0.340780 0.875E-03 0.004613 0.734E-05 73491.4290 + 1384 -225.585968 0.787E-04 0.340810 0.875E-03 0.004613 0.734E-05 73511.8134 + 1386 -225.585958 0.778E-04 0.340687 0.865E-03 0.004612 0.725E-05 73523.1597 + 1387 -225.585962 0.779E-04 0.340725 0.866E-03 0.004613 0.725E-05 73530.4385 + 1388 -225.585964 0.778E-04 0.340752 0.865E-03 0.004613 0.725E-05 73537.5570 + 1389 -225.585962 0.778E-04 0.340735 0.865E-03 0.004613 0.724E-05 73557.6182 + 1390 -225.585961 0.777E-04 0.340715 0.864E-03 0.004613 0.724E-05 73576.1724 + 1393 -225.585959 0.776E-04 0.340697 0.863E-03 0.004613 0.722E-05 73581.2999 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.612556374612358E-003 + ------- + +.. >>>>> [ RES MEM : 9.303932 GB ] [ VIRT MEM : 21.814705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128474.976721 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.303932 GB ] [ VIRT MEM : 21.814705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128475.211221 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9483934180588721 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.54705377 +# PT2 -0.03890544 0.00007759 +# rPT2 -0.03872681 0.00007724 +# +# E+PT2 -225.58595921 0.00007759 +# E+rPT2 -225.58578058 0.00007724 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.694507031559234E-003 + E = -225.547053768912 + Variance = 0.340697190003722 +/- 8.628211215258210E-004 + PT norm = 6.791580357039412E-002 +/- 5.318950008890614E-005 + PT2 = -3.890544039706778E-002 +/- 7.759435567711336E-005 + rPT2 = -3.872681079904822E-002 +/- 7.723809062981592E-005 + E+PT2 = -225.585959209309 +/- 7.759435567711336E-005 + E+rPT2 = -225.585780579711 +/- 7.723809062981592E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.127008946658 + Vee = 238.703122011158 + Vecp = 0.000000000000000E+000 + T = 225.372483595376 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0448 -225.61183555 + -0.0512 -225.61185146 + -0.0576 -225.61253491 + -0.0646 -225.61224276 + -0.0717 -225.61280366 + -0.0807 -225.61216950 + -0.0909 -225.61207327 + =========== =================== + +* Number of unique alpha determinants 921979 +* Number of unique beta determinants 922283 + +.. >>>>> [ RES MEM : 12.501091 GB ] [ VIRT MEM : 26.987747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130398.865182 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.21614618599415 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5470537689 0.002695 0.116E-02 + 1 -225.5563414955 0.002365 0.148E-03 + 2 -225.5565939012 0.002460 0.152E-04 + 3 -225.5566327886 0.002495 0.162E-05 + 4 -225.5566416559 0.002500 0.366E-06 + 5 -225.5566440986 0.002497 0.105E-06 + 6 -225.5566447765 0.002497 0.321E-07 + 7 -225.5566449861 0.002497 0.995E-08 + 8 -225.5566450477 0.002497 0.292E-08 + 9 -225.5566450648 0.002497 0.836E-09 + 10 -225.5566450695 0.002497 0.228E-09 + 11 -225.5566450708 0.002497 0.636E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.330532 GB ] [ VIRT MEM : 55.175262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150523.190938 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.361725 GB ] [ VIRT MEM : 26.815868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150525.201107 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -225.5566450707792 +* S^2 of state 1 0.2497470970520328E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.354328 GB ] [ VIRT MEM : 26.815868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150634.017616 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971462 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.406860 GB ] [ VIRT MEM : 24.161045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150641.042854 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971462 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5566450707792 + +.. >>>>> [ RES MEM : 14.705128 GB ] [ VIRT MEM : 27.645439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150650.775308 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971462 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.705128 GB ] [ VIRT MEM : 27.645439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150651.261710 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971462 +* pt2_n_tasks_max 638 +* Number of tasks 21478934 +* Number of fragmented tasks 10928 +* Number of threads for PT2 128 +* Memory (Gb) 34.37288797177374 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.586959 0.127E-02 0.265677 0.152E-01 0.003597 0.107E-03 2134.1162 + 4 -225.587478 0.103E-02 0.270715 0.116E-01 0.003649 0.925E-04 2397.5145 + 5 -225.588552 0.139E-02 0.284255 0.170E-01 0.003727 0.109E-03 2634.2674 + 6 -225.589108 0.126E-02 0.290425 0.151E-01 0.003776 0.101E-03 2875.8106 + 7 -225.589314 0.108E-02 0.293620 0.131E-01 0.003786 0.855E-04 3052.7730 + 8 -225.589733 0.103E-02 0.297822 0.121E-01 0.003827 0.854E-04 3270.2818 + 9 -225.589915 0.921E-03 0.299434 0.107E-01 0.003846 0.780E-04 3475.7826 + 10 -225.589433 0.960E-03 0.293935 0.111E-01 0.003802 0.835E-04 3525.0255 + 11 -225.589486 0.867E-03 0.294339 0.100E-01 0.003809 0.754E-04 3552.3092 + 12 -225.589405 0.791E-03 0.292973 0.923E-02 0.003806 0.682E-04 3686.7434 + 13 -225.589351 0.728E-03 0.292446 0.849E-02 0.003802 0.628E-04 3709.5545 + 14 -225.589254 0.680E-03 0.291354 0.792E-02 0.003794 0.586E-04 3841.2828 + 15 -225.589273 0.633E-03 0.290827 0.739E-02 0.003802 0.551E-04 3952.3197 + 17 -225.589480 0.623E-03 0.293763 0.734E-02 0.003814 0.533E-04 3989.4358 + 18 -225.589507 0.588E-03 0.294138 0.693E-02 0.003816 0.503E-04 4063.0655 + 19 -225.589475 0.558E-03 0.293815 0.657E-02 0.003813 0.479E-04 4222.4893 + 20 -225.589563 0.537E-03 0.295015 0.635E-02 0.003818 0.458E-04 4379.9157 + 21 -225.589746 0.544E-03 0.296716 0.628E-02 0.003838 0.482E-04 4391.9912 + 22 -225.589502 0.574E-03 0.294004 0.658E-02 0.003816 0.513E-04 4459.0749 + 23 -225.589299 0.586E-03 0.291760 0.668E-02 0.003797 0.525E-04 4479.3003 + 24 -225.589396 0.568E-03 0.292751 0.647E-02 0.003806 0.510E-04 4547.3564 + 25 -225.589443 0.547E-03 0.293526 0.625E-02 0.003808 0.489E-04 4583.6822 + 26 -225.589217 0.573E-03 0.290931 0.655E-02 0.003789 0.510E-04 4610.0074 + 27 -225.589111 0.562E-03 0.289754 0.641E-02 0.003780 0.501E-04 4750.6235 + 28 -225.589113 0.542E-03 0.289755 0.618E-02 0.003781 0.483E-04 4880.2698 + 29 -225.589256 0.543E-03 0.291570 0.626E-02 0.003792 0.480E-04 4967.2162 + 30 -225.589181 0.530E-03 0.290532 0.613E-02 0.003787 0.466E-04 5103.0435 + 31 -225.589145 0.514E-03 0.290063 0.594E-02 0.003784 0.452E-04 5124.8372 + 32 -225.589055 0.505E-03 0.289213 0.581E-02 0.003775 0.448E-04 5230.8711 + 33 -225.589124 0.495E-03 0.289921 0.568E-02 0.003782 0.441E-04 5250.8143 + 34 -225.589045 0.487E-03 0.289027 0.558E-02 0.003776 0.436E-04 5383.0458 + 35 -225.589120 0.479E-03 0.289758 0.547E-02 0.003784 0.432E-04 5402.8968 + 36 -225.589150 0.466E-03 0.290289 0.533E-02 0.003785 0.419E-04 5464.3059 + 37 -225.589118 0.454E-03 0.290032 0.519E-02 0.003781 0.410E-04 5492.5055 + 38 -225.589182 0.447E-03 0.290548 0.508E-02 0.003790 0.407E-04 5494.4950 + 39 -225.589171 0.435E-03 0.290393 0.495E-02 0.003789 0.397E-04 5552.4665 + 40 -225.589133 0.425E-03 0.289781 0.485E-02 0.003787 0.387E-04 5574.5674 + 41 -225.589156 0.417E-03 0.290056 0.474E-02 0.003789 0.381E-04 5663.3677 + 42 -225.589179 0.407E-03 0.290356 0.464E-02 0.003790 0.372E-04 5721.7063 + 43 -225.589184 0.398E-03 0.290607 0.453E-02 0.003788 0.363E-04 5821.1774 + 44 -225.589224 0.392E-03 0.291068 0.447E-02 0.003792 0.359E-04 5831.6645 + 45 -225.589228 0.384E-03 0.291019 0.437E-02 0.003794 0.351E-04 5865.5945 + 46 -225.589235 0.375E-03 0.290967 0.428E-02 0.003796 0.344E-04 5895.3981 + 47 -225.589293 0.371E-03 0.291429 0.420E-02 0.003803 0.343E-04 5961.5461 + 48 -225.589353 0.368E-03 0.291920 0.414E-02 0.003809 0.343E-04 5983.8821 + 49 -225.589356 0.361E-03 0.292058 0.406E-02 0.003809 0.336E-04 6039.2385 + 50 -225.589412 0.358E-03 0.292734 0.404E-02 0.003813 0.331E-04 6061.2001 + 51 -225.589436 0.351E-03 0.293060 0.397E-02 0.003815 0.325E-04 6132.6260 + 53 -225.589461 0.342E-03 0.293390 0.386E-02 0.003817 0.317E-04 6168.4282 + 54 -225.589459 0.336E-03 0.293400 0.379E-02 0.003816 0.311E-04 6204.7279 + 55 -225.589471 0.330E-03 0.293579 0.372E-02 0.003818 0.307E-04 6269.5038 + 58 -225.589608 0.330E-03 0.295228 0.371E-02 0.003828 0.310E-04 6291.8335 + 61 -225.589608 0.318E-03 0.295188 0.358E-02 0.003829 0.297E-04 6339.7146 + 62 -225.589539 0.319E-03 0.294379 0.360E-02 0.003823 0.297E-04 6350.4372 + 63 -225.589503 0.316E-03 0.293932 0.357E-02 0.003820 0.294E-04 6380.6531 + 67 -225.589538 0.339E-03 0.294579 0.393E-02 0.003821 0.308E-04 6422.2646 diff --git a/output/imidazole.nofci.out b/output/imidazole.nofci.out new file mode 100644 index 0000000..9d054b1 --- /dev/null +++ b/output/imidazole.nofci.out @@ -0,0 +1,6290 @@ +Master : irene4318 +Slaves : irene4334,irene4320,irene4327,irene4341,irene4351,irene4326,irene4340,irene4331,irene4330 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform imidazole + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 09:54:23 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : imidazole + + +Task server running : tcp://10.131.1.177:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.022874 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016281 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105494 s ] [ CPU TIME: 0.260941 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.235407 s ] [ CPU TIME: 16.760533 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255939 s ] [ CPU TIME: 19.369107 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016476 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.298992 s ] [ CPU TIME: 24.838079 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.422391 s ] [ CPU TIME: 40.506530 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.469444 s ] [ CPU TIME: 46.482924 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016666 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.479250 s ] [ CPU TIME: 47.728097 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.511393 s ] [ CPU TIME: 51.777833 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.589329 s ] [ CPU TIME: 61.655217 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.666201 s ] [ CPU TIME: 71.380824 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.667410 s ] [ CPU TIME: 71.535479 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017021 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.742440 s ] [ CPU TIME: 81.057667 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.825930 s ] [ CPU TIME: 87.100324 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.828569 s ] [ CPU TIME: 87.439921 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.105663 s ] [ CPU TIME: 122.631800 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.183919 s ] [ CPU TIME: 132.560544 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.407109 s ] [ CPU TIME: 160.907646 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0026 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5517294 + cpu time : 373.244698000000 s + wall time : 3.20420098304749 s ( x 116.486044406931 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.106617 GB ] [ VIRT MEM : 8.901108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.504595 s ] [ CPU TIME: 398.121915 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.626945 GB ] [ VIRT MEM : 11.246254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.729918 s ] [ CPU TIME: 411.570333 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.626945 GB ] [ VIRT MEM : 11.246254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.730842 s ] [ CPU TIME: 411.691248 s ] <<<<< .. + + 11.57895 % in 2.14723801612854 s 72.1165771484375 MB + Molecular integrals provided: + Size of MO map 72.1185989379883 MB + Number of MO integrals: 4410353 + cpu time : 245.629197000000 s + wall time : 2.59027004241943 s ( x 94.8276407391759 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.170891 s ] [ CPU TIME: 653.534046 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.258798 s ] [ CPU TIME: 664.700055 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.311310 s ] [ CPU TIME: 667.553732 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.322300 GB ] [ VIRT MEM : 9.168976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.312155 s ] [ CPU TIME: 667.554184 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.325172 GB ] [ VIRT MEM : 9.171963 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.315628 s ] [ CPU TIME: 667.556868 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.325920 GB ] [ VIRT MEM : 9.175873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.410259 s ] [ CPU TIME: 667.557784 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.325920 GB ] [ VIRT MEM : 9.175873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.410871 s ] [ CPU TIME: 667.558029 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.613824 s ] [ CPU TIME: 693.279179 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.614594 s ] [ CPU TIME: 693.351782 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.919937 GB ] [ VIRT MEM : 11.296120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.618963 s ] [ CPU TIME: 693.740862 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.926914 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.639101 s ] [ CPU TIME: 696.302098 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927055 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.680984 s ] [ CPU TIME: 701.664829 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927055 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.681615 s ] [ CPU TIME: 701.746088 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.724747 s ] [ CPU TIME: 707.266244 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.725641 s ] [ CPU TIME: 707.379994 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.725901 s ] [ CPU TIME: 707.413572 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043495712126 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927818 GB ] [ VIRT MEM : 11.356228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.726593 s ] [ CPU TIME: 707.502012 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.933506 GB ] [ VIRT MEM : 11.359215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.734535 s ] [ CPU TIME: 708.512686 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.359348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.118380 s ] [ CPU TIME: 755.252332 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.119621 s ] [ CPU TIME: 755.370994 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.120402 s ] [ CPU TIME: 755.471276 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.121187 s ] [ CPU TIME: 755.571105 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.121942 s ] [ CPU TIME: 755.667606 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.122573 s ] [ CPU TIME: 755.748390 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.123289 s ] [ CPU TIME: 755.839092 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.124041 s ] [ CPU TIME: 755.934267 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.124909 s ] [ CPU TIME: 756.045408 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934391 GB ] [ VIRT MEM : 11.362335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.125736 s ] [ CPU TIME: 756.151461 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.982677 GB ] [ VIRT MEM : 11.432716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.138315 s ] [ CPU TIME: 757.699778 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 0.982922 GB ] [ VIRT MEM : 11.432716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.138699 s ] [ CPU TIME: 757.750640 s ] <<<<< .. + +* Energy of state 1 -224.8330585831649 +* S^2 of state 1 0.000000000000000 +Starting slaves +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.500381 s ] [ CPU TIME: 876.994702 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.508806 s ] [ CPU TIME: 876.995248 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.513679 s ] [ CPU TIME: 877.549220 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 0.983047 GB ] [ VIRT MEM : 11.432903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.514933 s ] [ CPU TIME: 877.710119 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 0.983425 GB ] [ VIRT MEM : 11.435890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.515620 s ] [ CPU TIME: 877.799643 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.983650 GB ] [ VIRT MEM : 11.438972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.516688 s ] [ CPU TIME: 877.935635 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8330585831649 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988621 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.313889 s ] [ CPU TIME: 903.025334 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.403224 s ] [ CPU TIME: 903.114108 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.403995 s ] [ CPU TIME: 903.114367 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.405075 s ] [ CPU TIME: 903.114615 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.988888 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.405604 s ] [ CPU TIME: 903.114853 s ] <<<<< .. + + Overlap of perturbed states: + 0.476560220334221 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3467327423884252E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.83305858 +# PT2 -0.98205089 0.00000000 +# rPT2 -0.66509369 0.00000000 +# +# E+PT2 -225.81510947 0.00000000 +# E+rPT2 -225.49815228 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.833058583165 + Variance = 2.46317469971404 +/- 0.000000000000000E+000 + PT norm = 0.690333412442293 +/- 0.000000000000000E+000 + PT2 = -0.982050889211802 +/- 0.000000000000000E+000 + rPT2 = -0.665093692548153 +/- 0.000000000000000E+000 + E+PT2 = -225.815109472377 +/- 0.000000000000000E+000 + E+rPT2 = -225.498152275713 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989185 GB ] [ VIRT MEM : 11.442467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.626531 s ] [ CPU TIME: 903.335764 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.904840845089 + Vee = 239.816013158686 + Vecp = 0.000000000000000E+000 + T = 224.751419532025 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.000046 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.035502 s ] [ CPU TIME: 937.863833 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.051837 s ] [ CPU TIME: 939.932669 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.112863 s ] [ CPU TIME: 947.678169 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.000050 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.542261 s ] [ CPU TIME: 999.163702 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.001751 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.546344 s ] [ CPU TIME: 999.685297 s ] <<<<< .. + +* Energy of state 1 -224.8584541484985 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.001953 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.879769 s ] [ CPU TIME: 1110.910844 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.001953 GB ] [ VIRT MEM : 11.489388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.880375 s ] [ CPU TIME: 1110.992571 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8584541484985 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.414186108794929 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3422081296093418E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.85845415 +# PT2 -0.92184491 0.00000000 +# rPT2 -0.65185544 0.00000000 +# +# E+PT2 -225.78029906 0.00000000 +# E+rPT2 -225.51030959 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -224.858454148499 + Variance = 2.41445424215946 +/- 0.000000000000000E+000 + PT norm = 0.643572924224543 +/- 0.000000000000000E+000 + PT2 = -0.921844906951455 +/- 0.000000000000000E+000 + rPT2 = -0.651855439123912 +/- 0.000000000000000E+000 + E+PT2 = -225.780299055450 +/- 0.000000000000000E+000 + E+rPT2 = -225.510309587622 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -852.973024455549 + Vee = 239.809152086355 + Vecp = 0.000000000000000E+000 + T = 224.801068649483 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6651 -226.10893915 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.011097 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.917159 s ] [ CPU TIME: 1204.911628 s ] <<<<< .. + +* Energy of state 1 -224.8732889079502 +* S^2 of state 1 0.1437557162496529E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.011185 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.756376 s ] [ CPU TIME: 1275.746730 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 1.011185 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.756815 s ] [ CPU TIME: 1275.801606 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8732889079502 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.376950054165075 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5575730627500373E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.87328891 +# PT2 -0.88452073 0.00000000 +# rPT2 -0.64237677 0.00000000 +# +# E+PT2 -225.75780964 0.00000000 +# E+rPT2 -225.51566568 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.437557162496529E-002 + E = -224.873288907950 + Variance = 2.38044835422552 +/- 0.000000000000000E+000 + PT norm = 0.613962583684931 +/- 0.000000000000000E+000 + PT2 = -0.884520733141761 +/- 0.000000000000000E+000 + rPT2 = -0.642376773555594 +/- 0.000000000000000E+000 + E+PT2 = -225.757809641092 +/- 0.000000000000000E+000 + E+rPT2 = -225.515665681506 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.008500503914 + Vee = 239.800067689752 + Vecp = 0.000000000000000E+000 + T = 224.830794335000 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6519 -225.87865246 + -0.6651 -226.01768465 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.015053 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.927964 s ] [ CPU TIME: 1391.294505 s ] <<<<< .. + +* Energy of state 1 -224.8867943962452 +* S^2 of state 1 0.1857281322685556E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.015625 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.060399 s ] [ CPU TIME: 1527.828108 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 12 + +.. >>>>> [ RES MEM : 1.015732 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.061189 s ] [ CPU TIME: 1527.904772 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.8867943962452 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.353356965754439 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7532063133569838E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.88679440 +# PT2 -0.85461593 0.00000000 +# rPT2 -0.63147858 0.00000000 +# +# E+PT2 -225.74141033 0.00000000 +# E+rPT2 -225.51827297 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.857281322685556E-002 + E = -224.886794396245 + Variance = 2.34629307520625 +/- 0.000000000000000E+000 + PT norm = 0.594438361610721 +/- 0.000000000000000E+000 + PT2 = -0.854615929663996 +/- 0.000000000000000E+000 + rPT2 = -0.631478576081059 +/- 0.000000000000000E+000 + E+PT2 = -225.741410325909 +/- 0.000000000000000E+000 + E+rPT2 = -225.518272972326 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.038165068379 + Vee = 239.790124865221 + Vecp = 0.000000000000000E+000 + T = 224.856896235700 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6424 -225.66934826 + -0.6519 -225.76319602 + -0.6651 -225.90174606 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.018826 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.577832 s ] [ CPU TIME: 1636.604218 s ] <<<<< .. + +* Energy of state 1 -224.9020763694807 +* S^2 of state 1 0.8884258820889184E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.018932 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.309187 s ] [ CPU TIME: 1803.609876 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 21 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.018932 GB ] [ VIRT MEM : 11.538532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.310283 s ] [ CPU TIME: 1803.702939 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9020763694807 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.330939491748871 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9741147349799677E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.90207637 +# PT2 -0.82279532 0.00000000 +# rPT2 -0.61820641 0.00000000 +# +# E+PT2 -225.72487169 0.00000000 +# E+rPT2 -225.52028278 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.884258820889184E-003 + E = -224.902076369481 + Variance = 2.30596626437622 +/- 0.000000000000000E+000 + PT norm = 0.575273406085203 +/- 0.000000000000000E+000 + PT2 = -0.822795320353056 +/- 0.000000000000000E+000 + rPT2 = -0.618206406417389 +/- 0.000000000000000E+000 + E+PT2 = -225.724871689834 +/- 0.000000000000000E+000 + E+rPT2 = -225.520282775898 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.057812825532 + Vee = 239.771789692257 + Vecp = 0.000000000000000E+000 + T = 224.879597192582 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6315 -225.61389772 + -0.6424 -225.63765459 + -0.6519 -225.69691281 + -0.6651 -225.80594648 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.023521 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.750691 s ] [ CPU TIME: 1940.549884 s ] <<<<< .. + +* Energy of state 1 -224.9206693264162 +* S^2 of state 1 0.9667712431128394E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.023586 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.255042 s ] [ CPU TIME: 2000.667593 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 35 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.023586 GB ] [ VIRT MEM : 11.696777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.255521 s ] [ CPU TIME: 2000.730724 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9206693264162 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.307300156160248 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1242253241242804 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.92066933 +# PT2 -0.78626837 0.00000000 +# rPT2 -0.60144441 0.00000000 +# +# E+PT2 -225.70693770 0.00000000 +# E+rPT2 -225.52211374 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 9.667712431128394E-003 + E = -224.920669326416 + Variance = 2.25484939625107 +/- 0.000000000000000E+000 + PT norm = 0.554346602912156 +/- 0.000000000000000E+000 + PT2 = -0.786268372323681 +/- 0.000000000000000E+000 + rPT2 = -0.601444410924786 +/- 0.000000000000000E+000 + E+PT2 = -225.706937698740 +/- 0.000000000000000E+000 + E+rPT2 = -225.522113737341 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.071387383837 + Vee = 239.747791500602 + Vecp = 0.000000000000000E+000 + T = 224.898576985606 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6182 -225.58781126 + -0.6315 -225.59863535 + -0.6424 -225.61526296 + -0.6519 -225.65403918 + -0.6651 -225.73334174 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.027210 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.359086 s ] [ CPU TIME: 2112.351924 s ] <<<<< .. + +* Energy of state 1 -224.9449242482953 +* S^2 of state 1 0.1488374172293700E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.027267 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.711632 s ] [ CPU TIME: 2193.969177 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 60 +* Number of unique alpha determinants 60 + +.. >>>>> [ RES MEM : 1.027267 GB ] [ VIRT MEM : 11.874664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.714344 s ] [ CPU TIME: 2194.318204 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9449242482953 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.280385160592994 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1586180898824242 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.94492425 +# PT2 -0.74415428 0.00000000 +# rPT2 -0.58119564 0.00000000 +# +# E+PT2 -225.68907852 0.00000000 +# E+rPT2 -225.52611989 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.488374172293700E-002 + E = -224.944924248295 + Variance = 2.19443242434038 +/- 0.000000000000000E+000 + PT norm = 0.529514079692877 +/- 0.000000000000000E+000 + PT2 = -0.744154275887411 +/- 0.000000000000000E+000 + rPT2 = -0.581195642366525 +/- 0.000000000000000E+000 + E+PT2 = -225.689078524183 +/- 0.000000000000000E+000 + E+rPT2 = -225.526119890662 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.082583871138 + Vee = 239.714744069997 + Vecp = 0.000000000000000E+000 + T = 224.918565981633 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6014 -225.64110757 + -0.6182 -225.61833705 + -0.6315 -225.61444801 + -0.6424 -225.62001656 + -0.6519 -225.64232410 + -0.6651 -225.69522543 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.037518 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.707191 s ] [ CPU TIME: 2313.875978 s ] <<<<< .. + +* Energy of state 1 -224.9751083730523 +* S^2 of state 1 0.2177262082266313E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.037624 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.882772 s ] [ CPU TIME: 2379.823734 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 105 +* Number of unique alpha determinants 105 + +.. >>>>> [ RES MEM : 1.037624 GB ] [ VIRT MEM : 12.088131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.883422 s ] [ CPU TIME: 2379.908495 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -224.9751083730523 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.251151559701138 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2011422780076934 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -224.97510837 +# PT2 -0.69443719 0.00000000 +# rPT2 -0.55503843 0.00000000 +# +# E+PT2 -225.66954556 0.00000000 +# E+rPT2 -225.53014680 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.177262082266313E-002 + E = -224.975108373052 + Variance = 2.11547546231505 +/- 0.000000000000000E+000 + PT norm = 0.501150236656772 +/- 0.000000000000000E+000 + PT2 = -0.694437191684253 +/- 0.000000000000000E+000 + rPT2 = -0.555038425440746 +/- 0.000000000000000E+000 + E+PT2 = -225.669545564737 +/- 0.000000000000000E+000 + E+rPT2 = -225.530146798493 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.083076472650 + Vee = 239.665218342286 + Vecp = 0.000000000000000E+000 + T = 224.938400186099 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5812 -225.61559506 + -0.6014 -225.62586522 + -0.6182 -225.61935589 + -0.6315 -225.61700023 + -0.6424 -225.61978930 + -0.6519 -225.63352319 + -0.6651 -225.66876068 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.060459 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.031122 s ] [ CPU TIME: 2567.510753 s ] <<<<< .. + +* Energy of state 1 -225.0127213620173 +* S^2 of state 1 0.2762372790207369E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.060604 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.632379 s ] [ CPU TIME: 2637.795937 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 186 +* Number of unique alpha determinants 187 + +.. >>>>> [ RES MEM : 1.060711 GB ] [ VIRT MEM : 12.621525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.633182 s ] [ CPU TIME: 2637.901502 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0127213620173 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.221120322209713 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2535076347795185 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.01272136 +# PT2 -0.63776378 0.00000000 +# rPT2 -0.52227759 0.00000000 +# +# E+PT2 -225.65048514 0.00000000 +# E+rPT2 -225.53499895 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.762372790207369E-002 + E = -225.012721362017 + Variance = 2.01705856405695 +/- 0.000000000000000E+000 + PT norm = 0.470234326915543 +/- 0.000000000000000E+000 + PT2 = -0.637763780243582 +/- 0.000000000000000E+000 + rPT2 = -0.522277591031732 +/- 0.000000000000000E+000 + E+PT2 = -225.650485142261 +/- 0.000000000000000E+000 + E+rPT2 = -225.534998953049 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.082749490082 + Vee = 239.603065298864 + Vecp = 0.000000000000000E+000 + T = 224.962613257988 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5550 -225.61235265 + -0.5812 -225.61367618 + -0.6014 -225.61921961 + -0.6182 -225.61720956 + -0.6315 -225.61622841 + -0.6424 -225.61802763 + -0.6519 -225.62685855 + =========== =================== + +* Number of unique alpha determinants 315 +* Number of unique beta determinants 317 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.065037 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.965036 s ] [ CPU TIME: 2751.011200 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.965888 s ] [ CPU TIME: 2751.121517 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.966578 s ] [ CPU TIME: 2751.211775 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.967346 s ] [ CPU TIME: 2751.308207 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.065128 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.968499 s ] [ CPU TIME: 2751.454889 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.065308 GB ] [ VIRT MEM : 12.621532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.968759 s ] [ CPU TIME: 2751.489509 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3600381314754486E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.0127213620 0.027624 0.207E-01 + 1 -225.0565260377 0.033973 0.260E-03 + 2 -225.0568929739 0.034571 0.561E-05 + 3 -225.0569017132 0.034564 0.983E-07 + 4 -225.0569018755 0.034559 0.159E-08 + 5 -225.0569018782 0.034557 0.273E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.066479 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.983634 s ] [ CPU TIME: 2753.388157 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.066479 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.983941 s ] [ CPU TIME: 2753.427973 s ] <<<<< .. + +* Energy of state 1 -225.0569018782337 +* S^2 of state 1 0.3455749965533716E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.066654 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.049900 s ] [ CPU TIME: 2761.314210 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 62 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.066654 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.055454 s ] [ CPU TIME: 2762.024113 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.0569018782337 + +.. >>>>> [ RES MEM : 1.066822 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.057406 s ] [ CPU TIME: 2762.274276 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 62 + +.. >>>>> [ RES MEM : 1.066822 GB ] [ VIRT MEM : 12.622589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.062537 s ] [ CPU TIME: 2762.928635 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3234658986330032E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 7 -225.630286 0.232E-03 1.898730 0.129E-02 0.188799 0.669E-04 1.0110 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.188851709001952 + ------- + +.. >>>>> [ RES MEM : 1.084442 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.343195 s ] [ CPU TIME: 2922.946172 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 62 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.084442 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.348842 s ] [ CPU TIME: 2923.669420 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3147379589585204 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.05690188 +# PT2 -0.57345259 0.00008001 +# rPT2 -0.48235838 0.00006730 +# +# E+PT2 -225.63035446 0.00008001 +# E+rPT2 -225.53926026 0.00006730 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.455749965533716E-002 + E = -225.056901878234 + Variance = 1.89826538632055 +/- 5.775621884125534E-004 + PT norm = 0.434570718067787 +/- 2.454060122803664E-005 + PT2 = -0.573452586362295 +/- 8.001466760269446E-005 + rPT2 = -0.482358381638457 +/- 6.730416165180704E-005 + E+PT2 = -225.630354464596 +/- 8.001466760269446E-005 + E+rPT2 = -225.539260259872 +/- 6.730416165180704E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.076639595977 + Vee = 239.529575910573 + Vecp = 0.000000000000000E+000 + T = 224.985812235958 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5223 -225.59075119 + -0.5550 -225.59964356 + -0.5812 -225.60404741 + -0.6014 -225.60915202 + -0.6182 -225.60972829 + -0.6315 -225.61016505 + -0.6424 -225.61197381 + =========== =================== + +* Number of unique alpha determinants 540 +* Number of unique beta determinants 540 + +.. >>>>> [ RES MEM : 1.087902 GB ] [ VIRT MEM : 12.638290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.708502 s ] [ CPU TIME: 3000.648637 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6563801318407059E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.0569018782 0.034558 0.228E-01 + 1 -225.1088463346 0.040845 0.140E-02 + 2 -225.1094568334 0.039262 0.549E-04 + 3 -225.1095138955 0.039554 0.597E-06 + 4 -225.1095150318 0.039549 0.137E-07 + 5 -225.1095150575 0.039542 0.376E-09 + 6 -225.1095150582 0.039541 0.927E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.090679 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.744105 s ] [ CPU TIME: 3005.191361 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.090679 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.744395 s ] [ CPU TIME: 3005.231789 s ] <<<<< .. + +* Energy of state 1 -225.1095150581637 +* S^2 of state 1 0.3954098698249007E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.090973 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.949437 s ] [ CPU TIME: 3093.209529 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 78 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.090973 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.953700 s ] [ CPU TIME: 3093.753900 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.1095150581637 + +.. >>>>> [ RES MEM : 1.091034 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.956252 s ] [ CPU TIME: 3094.080973 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 78 + +.. >>>>> [ RES MEM : 1.091034 GB ] [ VIRT MEM : 12.640747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.959753 s ] [ CPU TIME: 3094.527432 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5690069943666458E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.610125 0.676E-03 1.749398 0.253E-02 0.155427 0.204E-03 1.6782 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.155513673394876 + ------- + +.. >>>>> [ RES MEM : 1.141956 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.943523 s ] [ CPU TIME: 3343.713770 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 78 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.141956 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.948312 s ] [ CPU TIME: 3344.333023 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3873755261677098 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.10951506 +# PT2 -0.50100115 0.00014400 +# rPT2 -0.43357440 0.00012462 +# +# E+PT2 -225.61051621 0.00014400 +# E+rPT2 -225.54308946 0.00012462 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.954098698249007E-002 + E = -225.109515058164 + Variance = 1.75123593656979 +/- 7.931012447649879E-004 + PT norm = 0.394352219969504 +/- 4.273738297156372E-005 + PT2 = -0.501001150582820 +/- 1.439981884412247E-004 + rPT2 = -0.433574402551974 +/- 1.246183336092951E-004 + E+PT2 = -225.610516208747 +/- 1.439981884412247E-004 + E+rPT2 = -225.543089460716 +/- 1.246183336092951E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.069133881672 + Vee = 239.443139288794 + Vecp = 0.000000000000000E+000 + T = 225.012129963502 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4824 -225.57712202 + -0.5223 -225.58261939 + -0.5550 -225.58931948 + -0.5812 -225.59396175 + -0.6014 -225.59858649 + -0.6182 -225.60035284 + -0.6315 -225.60164420 + =========== =================== + +* Number of unique alpha determinants 963 +* Number of unique beta determinants 963 + +.. >>>>> [ RES MEM : 1.144005 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.530849 s ] [ CPU TIME: 3452.187313 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1236991584300995E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.1095150582 0.039541 0.235E-01 + 1 -225.1678637644 0.040891 0.160E-02 + 2 -225.1686421592 0.038926 0.545E-04 + 3 -225.1687097411 0.039056 0.749E-06 + 4 -225.1687112838 0.039048 0.192E-07 + 5 -225.1687113232 0.039040 0.449E-09 + 6 -225.1687113241 0.039039 0.111E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.149147 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.575541 s ] [ CPU TIME: 3457.902929 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.149147 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.575833 s ] [ CPU TIME: 3457.938713 s ] <<<<< .. + +* Energy of state 1 -225.1687113241112 +* S^2 of state 1 0.3903904699851534E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.149189 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.963271 s ] [ CPU TIME: 3579.507549 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 93 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.149189 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.966562 s ] [ CPU TIME: 3579.928675 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -225.1687113241112 + +.. >>>>> [ RES MEM : 1.149685 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.969136 s ] [ CPU TIME: 3580.258347 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 93 + +.. >>>>> [ RES MEM : 1.149685 GB ] [ VIRT MEM : 12.698181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.970974 s ] [ CPU TIME: 3580.493127 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1060084119439125 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.596713 0.710E-03 1.590018 0.535E-02 0.124484 0.638E-04 3.4025 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.124500473854656 + ------- + +.. >>>>> [ RES MEM : 1.253906 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.794852 s ] [ CPU TIME: 4067.024065 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 93 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.253906 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.796747 s ] [ CPU TIME: 4067.269590 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4668266101826304 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.16871132 +# PT2 -0.42813326 0.00010129 +# rPT2 -0.38073196 0.00009008 +# +# E+PT2 -225.59684459 0.00010129 +# E+rPT2 -225.54944328 0.00009008 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.903904699851534E-002 + E = -225.168711324111 + Variance = 1.59112187440824 +/- 6.832391085958350E-004 + PT norm = 0.352846246762887 +/- 3.267161640768524E-005 + PT2 = -0.428133264766616 +/- 1.012927947195858E-004 + rPT2 = -0.380731955851495 +/- 9.007803649238667E-005 + E+PT2 = -225.596844588878 +/- 1.012927947195858E-004 + E+rPT2 = -225.549443279963 +/- 9.007803649238667E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.057782626133 + Vee = 239.347671546706 + Vecp = 0.000000000000000E+000 + T = 225.037050184103 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4336 -225.59522280 + -0.4824 -225.58735967 + -0.5223 -225.58707051 + -0.5550 -225.58980852 + -0.5812 -225.59247287 + -0.6014 -225.59552454 + -0.6182 -225.59697598 + =========== =================== + +* Number of unique alpha determinants 1734 +* Number of unique beta determinants 1734 + +.. >>>>> [ RES MEM : 1.255051 GB ] [ VIRT MEM : 12.807804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.589516 s ] [ CPU TIME: 4174.910624 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2358847483992577E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.1687113241 0.039039 0.230E-01 + 1 -225.2311191301 0.034702 0.128E-02 + 2 -225.2319253536 0.033309 0.568E-04 + 3 -225.2320003002 0.033363 0.919E-06 + 4 -225.2320021924 0.033330 0.241E-07 + 5 -225.2320022443 0.033322 0.623E-09 + 6 -225.2320022457 0.033322 0.189E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.262577 GB ] [ VIRT MEM : 12.817593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.650085 s ] [ CPU TIME: 4182.659732 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.260216 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.650737 s ] [ CPU TIME: 4182.746980 s ] <<<<< .. + +* Energy of state 1 -225.2320022456651 +* S^2 of state 1 0.3332160415725297E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.260334 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.960665 s ] [ CPU TIME: 4329.150624 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.260334 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.965019 s ] [ CPU TIME: 4329.567029 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -225.2320022456651 + +.. >>>>> [ RES MEM : 1.261841 GB ] [ VIRT MEM : 12.812698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.968867 s ] [ CPU TIME: 4330.059471 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.258133 GB ] [ VIRT MEM : 12.808788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.970492 s ] [ CPU TIME: 4330.269526 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10598 +* Number of fragmented tasks 358 +* Number of threads for PT2 128 +* Memory (Gb) 0.2042894691228866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.588912 0.111E-02 1.421304 0.804E-02 0.096436 0.127E-03 3.1372 + 23 -225.588486 0.316E-03 1.418952 0.151E-02 0.096380 0.733E-04 4.2093 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.635690796396075E-002 + ------- + +.. >>>>> [ RES MEM : 1.519108 GB ] [ VIRT MEM : 13.062233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.652341 s ] [ CPU TIME: 4926.508898 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.519108 GB ] [ VIRT MEM : 13.062233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.653498 s ] [ CPU TIME: 4926.659922 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5495755482248297 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.23200225 +# PT2 -0.35640934 0.00029015 +# rPT2 -0.32508515 0.00026465 +# +# E+PT2 -225.58841159 0.00029015 +# E+rPT2 -225.55708739 0.00026465 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.332160415725297E-002 + E = -225.232002245665 + Variance = 1.41880303217083 +/- 1.370979754120338E-003 + PT norm = 0.310414091116948 +/- 1.071063956474522E-004 + PT2 = -0.356409344572308 +/- 2.901502987798180E-004 + rPT2 = -0.325085145159704 +/- 2.646494920332602E-004 + E+PT2 = -225.588411590237 +/- 2.901502987798180E-004 + E+rPT2 = -225.557087390825 +/- 2.646494920332602E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.069291968699 + Vee = 239.261703083672 + Vecp = 0.000000000000000E+000 + T = 225.071237068149 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3807 -225.60174380 + -0.4336 -225.59890507 + -0.4824 -225.59361344 + -0.5223 -225.59197901 + -0.5550 -225.59277053 + -0.5812 -225.59404905 + -0.6014 -225.59586825 + =========== =================== + +* Number of unique alpha determinants 3087 +* Number of unique beta determinants 3087 + +.. >>>>> [ RES MEM : 1.521122 GB ] [ VIRT MEM : 13.058323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.759745 s ] [ CPU TIME: 5068.331941 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4503354430198669E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.2320022457 0.033322 0.212E-01 + 1 -225.2945275453 0.028703 0.894E-03 + 2 -225.2953375193 0.027990 0.225E-04 + 3 -225.2953747691 0.027885 0.650E-06 + 4 -225.2953760269 0.027866 0.188E-07 + 5 -225.2953760662 0.027864 0.531E-09 + 6 -225.2953760674 0.027864 0.158E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.535736 GB ] [ VIRT MEM : 13.084709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.896850 s ] [ CPU TIME: 5085.869776 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.528481 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.898050 s ] [ CPU TIME: 5086.031536 s ] <<<<< .. + +* Energy of state 1 -225.2953760673774 +* S^2 of state 1 0.2786381756846970E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.528702 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.214986 s ] [ CPU TIME: 5201.897369 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.528702 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.220828 s ] [ CPU TIME: 5202.642343 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -225.2953760673774 + +.. >>>>> [ RES MEM : 1.530651 GB ] [ VIRT MEM : 13.069069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.225293 s ] [ CPU TIME: 5203.217734 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.526958 GB ] [ VIRT MEM : 13.065159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.226883 s ] [ CPU TIME: 5203.420392 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21420 +* Number of fragmented tasks 470 +* Number of threads for PT2 128 +* Memory (Gb) 0.4007848486304283 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.584269 0.294E-02 1.241220 0.102E-01 0.072091 0.785E-03 4.4337 + 23 -225.584519 0.519E-03 1.242742 0.254E-02 0.072104 0.123E-03 5.4416 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.209017068787697E-002 + ------- + +.. >>>>> [ RES MEM : 1.872944 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.122582 s ] [ CPU TIME: 5954.645767 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.872944 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.123819 s ] [ CPU TIME: 5954.804266 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6304309712587235 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.29537607 +# PT2 -0.28911155 0.00041958 +# rPT2 -0.26967093 0.00039136 +# +# E+PT2 -225.58448762 0.00041958 +# E+rPT2 -225.56504700 0.00039136 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.786381756846970E-002 + E = -225.295376067377 + Variance = 1.24279503686227 +/- 2.143329637185015E-003 + PT norm = 0.268496127882465 +/- 1.780904241980648E-004 + PT2 = -0.289111553206237 +/- 4.195772790491351E-004 + rPT2 = -0.269670929844209 +/- 3.913637961813650E-004 + E+PT2 = -225.584487620584 +/- 4.195772790491351E-004 + E+rPT2 = -225.565046997222 +/- 3.913637961813650E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.055927280196 + Vee = 239.161543099546 + Vecp = 0.000000000000000E+000 + T = 225.094658542060 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3251 -225.60378208 + -0.3807 -225.60287616 + -0.4336 -225.60100141 + -0.4824 -225.59737265 + -0.5223 -225.59564522 + -0.5550 -225.59562722 + -0.5812 -225.59615716 + =========== =================== + +* Number of unique alpha determinants 5466 +* Number of unique beta determinants 5466 + +.. >>>>> [ RES MEM : 1.876488 GB ] [ VIRT MEM : 13.397675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.535478 s ] [ CPU TIME: 6065.236126 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8620728179812431E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.2953760674 0.027864 0.180E-01 + 1 -225.3540837393 0.021431 0.699E-03 + 2 -225.3549063266 0.020859 0.159E-04 + 3 -225.3549380278 0.020800 0.482E-06 + 4 -225.3549391250 0.020793 0.150E-07 + 5 -225.3549391603 0.020794 0.494E-09 + 6 -225.3549391615 0.020794 0.206E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.903069 GB ] [ VIRT MEM : 13.451397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.886086 s ] [ CPU TIME: 6110.112004 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.888447 GB ] [ VIRT MEM : 13.419163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.888453 s ] [ CPU TIME: 6110.417002 s ] <<<<< .. + +* Energy of state 1 -225.3549391614576 +* S^2 of state 1 0.2079382363695229E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.868443 GB ] [ VIRT MEM : 13.398556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.132658 s ] [ CPU TIME: 6281.333248 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.869305 GB ] [ VIRT MEM : 13.398556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.143077 s ] [ CPU TIME: 6282.419914 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -225.3549391614576 + +.. >>>>> [ RES MEM : 1.877220 GB ] [ VIRT MEM : 13.407196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.151968 s ] [ CPU TIME: 6283.559720 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.873558 GB ] [ VIRT MEM : 13.403461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.153697 s ] [ CPU TIME: 6283.783423 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 53230 +* Number of fragmented tasks 10509 +* Number of threads for PT2 128 +* Memory (Gb) 0.7937756076455116 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.584851 0.178E-02 1.064125 0.114E-01 0.052919 0.272E-03 5.0841 + 15 -225.584714 0.700E-03 1.064994 0.427E-02 0.052862 0.134E-03 6.1752 + 20 -225.584616 0.612E-03 1.064979 0.359E-02 0.052827 0.121E-03 7.4385 + 25 -225.584540 0.497E-03 1.065731 0.294E-02 0.052769 0.986E-04 8.4836 + 29 -225.584704 0.427E-03 1.066598 0.249E-02 0.052806 0.876E-04 9.7152 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.280626511966043E-002 + ------- + +.. >>>>> [ RES MEM : 2.589802 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.459884 s ] [ CPU TIME: 7595.580752 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.589802 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.461543 s ] [ CPU TIME: 7595.797439 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7042294464066203 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.35493916 +# PT2 -0.22974374 0.00041328 +# rPT2 -0.21822034 0.00039255 +# +# E+PT2 -225.58468290 0.00041328 +# E+rPT2 -225.57315950 0.00039255 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.079382363695229E-002 + E = -225.354939161458 + Variance = 1.06633367895614 +/- 2.420177146947748E-003 + PT norm = 0.229796138173948 +/- 1.840304448739882E-004 + PT2 = -0.229743740176088 +/- 4.132798249164103E-004 + rPT2 = -0.218220339095319 +/- 3.925506891521371E-004 + E+PT2 = -225.584682901634 +/- 4.132798249164103E-004 + E+rPT2 = -225.573159500553 +/- 3.925506891521371E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.076082433721 + Vee = 239.089979995962 + Vecp = 0.000000000000000E+000 + T = 225.126813705089 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2697 -225.60756753 + -0.3251 -225.60583080 + -0.3807 -225.60464108 + -0.4336 -225.60305801 + -0.4824 -225.60031916 + -0.5223 -225.59870975 + -0.5550 -225.59832728 + =========== =================== + +* Number of unique alpha determinants 10249 +* Number of unique beta determinants 10249 + +.. >>>>> [ RES MEM : 2.596260 GB ] [ VIRT MEM : 14.123314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.189977 s ] [ CPU TIME: 7713.557493 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1686859801411629 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.3549391615 0.020794 0.139E-01 + 1 -225.4048349568 0.012728 0.575E-03 + 2 -225.4056063511 0.012289 0.522E-04 + 3 -225.4056720630 0.012302 0.146E-05 + 4 -225.4056754413 0.012300 0.553E-07 + 5 -225.4056755755 0.012299 0.229E-08 + 6 -225.4056755812 0.012300 0.973E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.665009 GB ] [ VIRT MEM : 14.230747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.168367 s ] [ CPU TIME: 7838.584983 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.635773 GB ] [ VIRT MEM : 14.166286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.172296 s ] [ CPU TIME: 7839.090813 s ] <<<<< .. + +* Energy of state 1 -225.4056755811868 +* S^2 of state 1 0.1229955777415435E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.594414 GB ] [ VIRT MEM : 14.122082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.650215 s ] [ CPU TIME: 7995.047145 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.594414 GB ] [ VIRT MEM : 14.122082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.665633 s ] [ CPU TIME: 7996.808964 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -225.4056755811868 + +.. >>>>> [ RES MEM : 2.609791 GB ] [ VIRT MEM : 14.135605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.686419 s ] [ CPU TIME: 7999.469552 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.609791 GB ] [ VIRT MEM : 14.135605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.687914 s ] [ CPU TIME: 7999.662716 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 116962 +* Number of fragmented tasks 15460 +* Number of threads for PT2 128 +* Memory (Gb) 1.579757125675678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.588443 0.901E-03 0.919502 0.361E-02 0.038575 0.343E-03 6.3838 + 5 -225.587786 0.877E-03 0.911784 0.598E-02 0.038623 0.210E-03 8.7816 + 6 -225.587610 0.730E-03 0.910660 0.496E-02 0.038596 0.171E-03 10.7809 + 7 -225.586961 0.913E-03 0.906078 0.634E-02 0.038517 0.166E-03 11.9875 + 8 -225.586947 0.889E-03 0.906699 0.578E-02 0.038475 0.159E-03 13.4461 + 9 -225.586965 0.804E-03 0.907736 0.514E-02 0.038436 0.154E-03 15.0487 + 11 -225.586752 0.839E-03 0.906944 0.554E-02 0.038382 0.142E-03 16.6943 + 12 -225.586893 0.821E-03 0.907338 0.511E-02 0.038428 0.149E-03 17.8315 + 13 -225.587231 0.829E-03 0.910346 0.561E-02 0.038451 0.139E-03 18.8330 + 14 -225.587332 0.773E-03 0.910403 0.518E-02 0.038491 0.135E-03 20.1286 + 15 -225.587537 0.759E-03 0.911122 0.473E-02 0.038544 0.146E-03 21.3025 + 18 -225.587441 0.644E-03 0.910875 0.391E-02 0.038516 0.133E-03 23.4805 + 19 -225.587451 0.609E-03 0.910781 0.370E-02 0.038518 0.125E-03 24.8475 + 20 -225.587643 0.688E-03 0.912434 0.411E-02 0.038538 0.137E-03 26.3696 + 22 -225.587417 0.644E-03 0.911055 0.393E-02 0.038501 0.127E-03 27.4108 + 24 -225.587337 0.563E-03 0.910433 0.354E-02 0.038487 0.111E-03 29.0868 + 26 -225.587282 0.520E-03 0.910708 0.327E-02 0.038455 0.105E-03 30.3689 + 27 -225.587381 0.510E-03 0.911082 0.317E-02 0.038479 0.104E-03 31.7835 + 28 -225.587417 0.488E-03 0.911203 0.292E-02 0.038488 0.101E-03 33.1465 + 29 -225.587419 0.471E-03 0.911098 0.282E-02 0.038493 0.974E-04 34.3135 + 30 -225.587535 0.469E-03 0.912187 0.293E-02 0.038500 0.943E-04 35.4258 + 32 -225.587342 0.461E-03 0.911554 0.303E-02 0.038447 0.888E-04 37.3450 + 34 -225.587307 0.436E-03 0.911014 0.289E-02 0.038449 0.808E-04 39.3904 + 36 -225.587252 0.413E-03 0.910219 0.278E-02 0.038457 0.764E-04 41.0190 + 39 -225.587303 0.382E-03 0.909827 0.263E-02 0.038490 0.674E-04 42.7165 + 40 -225.587329 0.373E-03 0.909901 0.257E-02 0.038497 0.661E-04 43.7449 + 42 -225.587264 0.358E-03 0.909598 0.245E-02 0.038484 0.635E-04 45.7209 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.848414556266093E-002 + ------- + +.. >>>>> [ RES MEM : 3.917236 GB ] [ VIRT MEM : 15.432266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.467130 s ] [ CPU TIME: 13971.822946 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.917236 GB ] [ VIRT MEM : 15.432266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.469306 s ] [ CPU TIME: 13972.103854 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7653459110091247 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.40567558 +# PT2 -0.18158835 0.00035780 +# rPT2 -0.17485904 0.00034454 +# +# E+PT2 -225.58726393 0.00035780 +# E+rPT2 -225.58053463 0.00034454 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.229955777415435E-002 + E = -225.405675581187 + Variance = 0.909597694208189 +/- 2.452781015821639E-003 + PT norm = 0.196173763696018 +/- 1.619126261211176E-004 + PT2 = -0.181588345257172 +/- 3.577975919460181E-004 + rPT2 = -0.174859044341776 +/- 3.445383287504691E-004 + E+PT2 = -225.587263926444 +/- 3.577975919460181E-004 + E+rPT2 = -225.580534625529 +/- 3.445383287504691E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.092280195669 + Vee = 239.021189988576 + Vecp = 0.000000000000000E+000 + T = 225.161065054694 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2182 -225.61027560 + -0.2697 -225.60896210 + -0.3251 -225.60746732 + -0.3807 -225.60627370 + -0.4336 -225.60487645 + -0.4824 -225.60267877 + -0.5223 -225.60122764 + =========== =================== + +* Number of unique alpha determinants 19995 +* Number of unique beta determinants 19996 + +.. >>>>> [ RES MEM : 3.912437 GB ] [ VIRT MEM : 15.424366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172.122950 s ] [ CPU TIME: 14103.238913 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3345934338867664 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4056755812 0.012300 0.921E-02 + 1 -225.4414934832 0.006326 0.278E-03 + 2 -225.4421056073 0.006131 0.438E-04 + 3 -225.4421561415 0.006153 0.102E-05 + 4 -225.4421588579 0.006158 0.467E-07 + 5 -225.4421589814 0.006158 0.232E-08 + 6 -225.4421589875 0.006158 0.135E-09 + 7 -225.4421589879 0.006158 0.813E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.128010 GB ] [ VIRT MEM : 14.715050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.975058 s ] [ CPU TIME: 14340.457445 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.984055 GB ] [ VIRT MEM : 14.500195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.989985 s ] [ CPU TIME: 14342.383857 s ] <<<<< .. + +* Energy of state 1 -225.4421589878582 +* S^2 of state 1 0.6157978208868605E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.960880 GB ] [ VIRT MEM : 14.480644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.475134 s ] [ CPU TIME: 14501.047012 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.966305 GB ] [ VIRT MEM : 14.480644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.523067 s ] [ CPU TIME: 14505.636272 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -225.4421589878582 + +.. >>>>> [ RES MEM : 2.968269 GB ] [ VIRT MEM : 14.483509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.563969 s ] [ CPU TIME: 14510.869265 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.968327 GB ] [ VIRT MEM : 14.483509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.566475 s ] [ CPU TIME: 14511.192323 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 234930 +* Number of fragmented tasks 20360 +* Number of threads for PT2 128 +* Memory (Gb) 3.151720161736011 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.590278 0.279E-02 0.787660 0.162E-01 0.029432 0.594E-03 5.6745 + 22 -225.590573 0.598E-03 0.790483 0.404E-02 0.029458 0.103E-03 6.7103 + 27 -225.590431 0.538E-03 0.789409 0.353E-02 0.029436 0.955E-04 7.7253 + 32 -225.590478 0.492E-03 0.790139 0.333E-02 0.029432 0.839E-04 8.8886 + 39 -225.590001 0.435E-03 0.787456 0.291E-02 0.029343 0.750E-04 10.2821 + 43 -225.589846 0.424E-03 0.786854 0.275E-02 0.029304 0.740E-04 11.3518 + 52 -225.590101 0.378E-03 0.788849 0.253E-02 0.029335 0.633E-04 12.3771 + 62 -225.590111 0.343E-03 0.788503 0.228E-02 0.029350 0.564E-04 13.4680 + 74 -225.590276 0.290E-03 0.789757 0.199E-02 0.029371 0.476E-04 15.1149 + 82 -225.590279 0.257E-03 0.789953 0.181E-02 0.029367 0.422E-04 16.2310 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.936640242143287E-002 + ------- + +.. >>>>> [ RES MEM : 4.493492 GB ] [ VIRT MEM : 16.402401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.930069 s ] [ CPU TIME: 16672.301588 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.493492 GB ] [ VIRT MEM : 16.402401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.933810 s ] [ CPU TIME: 16672.779136 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8083315979884897 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.44215899 +# PT2 -0.14810788 0.00024629 +# rPT2 -0.14388256 0.00023927 +# +# E+PT2 -225.59026686 0.00024629 +# E+rPT2 -225.58604155 0.00023927 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.157978208868605E-003 + E = -225.442158987858 + Variance = 0.789801024605847 +/- 1.723807983738663E-003 + PT norm = 0.171366281460014 +/- 1.181146447093270E-004 + PT2 = -0.148107876758338 +/- 2.462914040695631E-004 + rPT2 = -0.143882563497250 +/- 2.392650503165820E-004 + E+PT2 = -225.590266864617 +/- 2.462914040695631E-004 + E+rPT2 = -225.586041551355 +/- 2.392650503165820E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.095650378809 + Vee = 238.966566964992 + Vecp = 0.000000000000000E+000 + T = 225.182574854746 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1749 -225.61162065 + -0.2182 -225.61089192 + -0.2697 -225.60982700 + -0.3251 -225.60856192 + -0.3807 -225.60746772 + -0.4336 -225.60623579 + -0.4824 -225.60440399 + =========== =================== + +* Number of unique alpha determinants 38495 +* Number of unique beta determinants 38497 + +.. >>>>> [ RES MEM : 3.108124 GB ] [ VIRT MEM : 14.640934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.292726 s ] [ CPU TIME: 16840.098160 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6611961498856544 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4421589879 0.006158 0.531E-02 + 1 -225.4635872953 0.003438 0.184E-03 + 2 -225.4640726631 0.003376 0.172E-04 + 3 -225.4641093498 0.003411 0.116E-05 + 4 -225.4641124459 0.003415 0.940E-07 + 5 -225.4641126890 0.003417 0.882E-08 + 6 -225.4641127122 0.003418 0.808E-09 + 7 -225.4641127143 0.003419 0.810E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.397274 GB ] [ VIRT MEM : 15.070633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.198910 s ] [ CPU TIME: 17340.561003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.109173 GB ] [ VIRT MEM : 14.640934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.226684 s ] [ CPU TIME: 17344.144826 s ] <<<<< .. + +* Energy of state 1 -225.4641127143292 +* S^2 of state 1 0.3418659616220826E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.095749 GB ] [ VIRT MEM : 14.626526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.781592 s ] [ CPU TIME: 17496.823955 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.096424 GB ] [ VIRT MEM : 14.626526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.853984 s ] [ CPU TIME: 17506.088188 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -225.4641127143292 + +.. >>>>> [ RES MEM : 3.096313 GB ] [ VIRT MEM : 14.626518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.925769 s ] [ CPU TIME: 17515.276586 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.097321 GB ] [ VIRT MEM : 14.626518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.930963 s ] [ CPU TIME: 17515.940650 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* Number of tasks 443967 +* Number of fragmented tasks 23584 +* Number of threads for PT2 128 +* Memory (Gb) 6.295646199323237 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.591001 0.154E-02 0.701634 0.115E-01 0.024092 0.290E-03 6.8289 + 9 -225.593804 0.103E-02 0.718940 0.637E-02 0.024590 0.191E-03 8.0980 + 13 -225.593186 0.782E-03 0.717305 0.487E-02 0.024421 0.143E-03 9.6173 + 15 -225.593064 0.752E-03 0.717317 0.483E-02 0.024379 0.133E-03 11.0059 + 19 -225.592935 0.604E-03 0.717243 0.376E-02 0.024344 0.113E-03 12.4510 + 22 -225.592744 0.536E-03 0.716108 0.341E-02 0.024311 0.102E-03 13.4879 + 24 -225.592780 0.492E-03 0.716190 0.323E-02 0.024319 0.938E-04 14.8989 + 28 -225.593060 0.447E-03 0.717664 0.292E-02 0.024372 0.868E-04 16.0861 + 30 -225.592991 0.420E-03 0.716983 0.276E-02 0.024369 0.811E-04 17.3755 + 34 -225.592847 0.408E-03 0.716647 0.265E-02 0.024327 0.775E-04 19.0936 + 37 -225.592853 0.387E-03 0.716784 0.251E-02 0.024326 0.712E-04 20.5552 + 42 -225.592807 0.359E-03 0.716145 0.235E-02 0.024329 0.643E-04 21.5770 + 45 -225.592738 0.351E-03 0.715805 0.234E-02 0.024317 0.614E-04 23.3570 + 50 -225.592864 0.347E-03 0.716521 0.230E-02 0.024341 0.606E-04 24.4552 + 54 -225.592798 0.339E-03 0.715984 0.221E-02 0.024334 0.601E-04 25.4596 + 60 -225.592869 0.332E-03 0.716119 0.219E-02 0.024354 0.585E-04 26.6389 + 67 -225.592749 0.304E-03 0.716008 0.204E-02 0.024317 0.531E-04 27.8604 + 71 -225.592911 0.306E-03 0.717140 0.202E-02 0.024341 0.539E-04 29.4216 + 80 -225.592929 0.290E-03 0.717562 0.198E-02 0.024333 0.477E-04 30.7971 + 85 -225.592793 0.293E-03 0.716884 0.195E-02 0.024306 0.494E-04 31.8563 + 91 -225.592578 0.299E-03 0.715502 0.199E-02 0.024271 0.499E-04 33.8228 + 104 -225.592694 0.284E-03 0.716315 0.185E-02 0.024286 0.480E-04 34.9289 + 112 -225.592777 0.271E-03 0.716775 0.175E-02 0.024301 0.465E-04 36.4056 + 120 -225.592802 0.265E-03 0.716903 0.167E-02 0.024307 0.465E-04 37.6942 + 125 -225.592848 0.259E-03 0.717195 0.163E-02 0.024314 0.455E-04 38.6986 + 134 -225.592795 0.242E-03 0.717009 0.152E-02 0.024301 0.426E-04 39.7462 + 138 -225.592776 0.238E-03 0.716792 0.151E-02 0.024302 0.417E-04 41.2659 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.430509743027433E-002 + ------- + +.. >>>>> [ RES MEM : 3.105350 GB ] [ VIRT MEM : 14.592999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.390935 s ] [ CPU TIME: 22943.198406 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.105350 GB ] [ VIRT MEM : 14.592999 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.419490 s ] [ CPU TIME: 22946.854481 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8334788288327706 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.46411271 +# PT2 -0.12867268 0.00022239 +# rPT2 -0.12561949 0.00021712 +# +# E+PT2 -225.59278540 0.00022239 +# E+rPT2 -225.58973220 0.00021712 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.418659616220826E-003 + E = -225.464112714329 + Variance = 0.716783979849596 +/- 1.417586666185446E-003 + PT norm = 0.155900921839078 +/- 1.252687447045389E-004 + PT2 = -0.128672684455121 +/- 2.223932988931598E-004 + rPT2 = -0.125619490499392 +/- 2.171162668731114E-004 + E+PT2 = -225.592785398784 +/- 2.223932988931598E-004 + E+rPT2 = -225.589732204829 +/- 2.171162668731114E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.085624531446 + Vee = 238.916682674971 + Vecp = 0.000000000000000E+000 + T = 225.200479570933 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1439 -225.61511775 + -0.1749 -225.61296245 + -0.2182 -225.61182278 + -0.2697 -225.61071227 + -0.3251 -225.60951643 + -0.3807 -225.60847302 + -0.4336 -225.60734255 + =========== =================== + +* Number of unique alpha determinants 66307 +* Number of unique beta determinants 66309 + +.. >>>>> [ RES MEM : 3.137943 GB ] [ VIRT MEM : 14.599579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.883027 s ] [ CPU TIME: 23328.792196 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.266163878142834 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4641127143 0.003419 0.314E-02 + 1 -225.4769639218 0.003114 0.237E-03 + 2 -225.4773369540 0.003159 0.192E-04 + 3 -225.4773855128 0.003231 0.210E-05 + 4 -225.4773910815 0.003248 0.246E-06 + 5 -225.4773916882 0.003254 0.268E-07 + 6 -225.4773917595 0.003258 0.298E-08 + 7 -225.4773917675 0.003259 0.400E-09 + 8 -225.4773917684 0.003259 0.502E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.813732 GB ] [ VIRT MEM : 15.543922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.677349 s ] [ CPU TIME: 24705.351741 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.208324 GB ] [ VIRT MEM : 14.684536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.726922 s ] [ CPU TIME: 24711.696663 s ] <<<<< .. + +* Energy of state 1 -225.4773917684472 +* S^2 of state 1 0.3259178311552511E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.207832 GB ] [ VIRT MEM : 14.682526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 275.249833 s ] [ CPU TIME: 24876.181665 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.089813 GB ] [ VIRT MEM : 14.551308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 275.408962 s ] [ CPU TIME: 24896.551375 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -225.4773917684472 + +.. >>>>> [ RES MEM : 3.175510 GB ] [ VIRT MEM : 14.642120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 275.595881 s ] [ CPU TIME: 24920.478530 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.175510 GB ] [ VIRT MEM : 14.642120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 275.604387 s ] [ CPU TIME: 24921.567969 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 +* Number of tasks 879316 +* Number of fragmented tasks 25490 +* Number of threads for PT2 128 +* Memory (Gb) 12.58356455758214 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.594637 0.158E-02 0.672869 0.107E-01 0.021414 0.238E-03 11.7428 + 5 -225.593899 0.842E-03 0.670892 0.483E-02 0.021188 0.181E-03 14.6541 + 6 -225.593760 0.693E-03 0.669536 0.415E-02 0.021189 0.146E-03 17.1594 + 7 -225.593254 0.785E-03 0.666382 0.479E-02 0.021094 0.157E-03 19.0370 + 8 -225.594306 0.128E-02 0.672541 0.760E-02 0.021276 0.229E-03 22.6700 + 9 -225.593909 0.119E-02 0.670064 0.714E-02 0.021211 0.211E-03 24.2662 + 11 -225.594414 0.106E-02 0.674513 0.695E-02 0.021266 0.178E-03 25.8693 + 12 -225.594363 0.964E-03 0.673450 0.642E-02 0.021282 0.163E-03 27.6447 + 14 -225.594551 0.928E-03 0.673691 0.588E-02 0.021346 0.162E-03 31.6402 + 16 -225.594470 0.808E-03 0.672928 0.513E-02 0.021335 0.140E-03 33.0421 + 18 -225.593763 0.843E-03 0.668330 0.541E-02 0.021226 0.141E-03 35.6400 + 20 -225.593869 0.795E-03 0.669272 0.503E-02 0.021236 0.135E-03 39.3711 + 21 -225.593517 0.836E-03 0.667381 0.515E-02 0.021170 0.145E-03 40.4275 + 23 -225.593329 0.766E-03 0.665904 0.471E-02 0.021145 0.135E-03 42.1842 + 24 -225.593567 0.772E-03 0.667483 0.478E-02 0.021182 0.135E-03 43.6881 + 27 -225.593771 0.698E-03 0.668718 0.430E-02 0.021213 0.122E-03 46.2166 + 28 -225.593551 0.695E-03 0.667482 0.427E-02 0.021172 0.123E-03 48.6338 + 29 -225.593520 0.671E-03 0.667543 0.412E-02 0.021160 0.120E-03 50.3293 + 30 -225.593406 0.658E-03 0.666584 0.410E-02 0.021147 0.116E-03 52.5764 + 32 -225.593810 0.685E-03 0.668401 0.416E-02 0.021235 0.123E-03 54.9319 + 33 -225.593645 0.684E-03 0.667282 0.418E-02 0.021211 0.121E-03 56.8886 + 35 -225.593487 0.665E-03 0.666504 0.400E-02 0.021180 0.120E-03 58.9560 + 36 -225.593477 0.646E-03 0.666466 0.389E-02 0.021177 0.117E-03 60.1982 + 37 -225.593477 0.627E-03 0.666137 0.381E-02 0.021188 0.113E-03 61.2173 + 41 -225.593564 0.582E-03 0.666895 0.353E-02 0.021197 0.106E-03 63.6805 + 42 -225.593469 0.571E-03 0.666460 0.349E-02 0.021175 0.104E-03 66.6493 + 43 -225.593425 0.560E-03 0.666136 0.342E-02 0.021167 0.102E-03 67.9129 + 45 -225.593473 0.543E-03 0.666522 0.330E-02 0.021171 0.982E-04 69.3769 + 47 -225.593546 0.530E-03 0.666931 0.322E-02 0.021183 0.949E-04 71.2424 + 48 -225.593504 0.520E-03 0.666563 0.317E-02 0.021179 0.929E-04 74.5115 + 52 -225.593691 0.483E-03 0.667375 0.291E-02 0.021220 0.875E-04 76.3797 + 53 -225.593680 0.474E-03 0.667520 0.286E-02 0.021213 0.862E-04 79.8986 + 60 -225.593770 0.442E-03 0.668390 0.269E-02 0.021216 0.786E-04 81.0331 + 62 -225.593911 0.439E-03 0.669098 0.265E-02 0.021243 0.786E-04 82.3394 + 63 -225.593887 0.433E-03 0.668910 0.261E-02 0.021241 0.773E-04 84.4244 + 67 -225.594077 0.408E-03 0.669912 0.249E-02 0.021278 0.726E-04 85.6106 + 69 -225.594133 0.398E-03 0.670158 0.242E-02 0.021290 0.709E-04 87.5778 + 73 -225.594119 0.385E-03 0.670058 0.236E-02 0.021288 0.680E-04 88.7577 + 74 -225.594209 0.391E-03 0.670646 0.244E-02 0.021303 0.677E-04 90.4032 + 76 -225.594167 0.391E-03 0.670297 0.245E-02 0.021298 0.673E-04 92.3482 + 78 -225.594107 0.384E-03 0.669887 0.242E-02 0.021289 0.659E-04 94.1370 + 80 -225.594104 0.374E-03 0.669903 0.236E-02 0.021287 0.643E-04 95.8948 + 83 -225.594123 0.363E-03 0.670137 0.229E-02 0.021288 0.624E-04 96.9060 + 84 -225.594104 0.359E-03 0.669935 0.227E-02 0.021287 0.616E-04 100.5061 + 91 -225.594079 0.338E-03 0.670020 0.212E-02 0.021277 0.580E-04 107.7444 + 101 -225.594053 0.311E-03 0.669931 0.197E-02 0.021270 0.530E-04 108.7973 + 105 -225.594122 0.297E-03 0.670059 0.189E-02 0.021290 0.508E-04 110.0215 + 106 -225.594187 0.302E-03 0.670458 0.191E-02 0.021301 0.515E-04 111.7845 + 111 -225.594184 0.292E-03 0.670579 0.186E-02 0.021297 0.497E-04 113.2660 + 113 -225.594171 0.287E-03 0.670467 0.183E-02 0.021297 0.488E-04 114.5650 + 114 -225.594207 0.286E-03 0.670588 0.181E-02 0.021305 0.491E-04 115.7499 + 119 -225.594361 0.283E-03 0.671655 0.180E-02 0.021327 0.483E-04 117.0703 + 120 -225.594361 0.280E-03 0.671702 0.178E-02 0.021326 0.479E-04 119.6289 + 125 -225.594289 0.274E-03 0.671287 0.174E-02 0.021313 0.471E-04 121.7930 + 126 -225.594266 0.273E-03 0.671171 0.173E-02 0.021308 0.469E-04 123.3801 + 127 -225.594239 0.272E-03 0.671015 0.172E-02 0.021303 0.468E-04 125.4944 + 131 -225.594241 0.272E-03 0.670993 0.171E-02 0.021304 0.469E-04 126.6918 + 137 -225.594287 0.268E-03 0.671336 0.167E-02 0.021311 0.464E-04 128.2686 + 140 -225.594252 0.263E-03 0.671083 0.164E-02 0.021307 0.455E-04 132.8459 + 145 -225.594339 0.255E-03 0.671513 0.160E-02 0.021324 0.441E-04 134.2259 + 149 -225.594308 0.250E-03 0.671383 0.156E-02 0.021318 0.434E-04 136.4944 + 152 -225.594334 0.247E-03 0.671591 0.154E-02 0.021321 0.430E-04 138.0991 + 153 -225.594389 0.252E-03 0.671934 0.157E-02 0.021330 0.437E-04 139.3401 + 154 -225.594349 0.252E-03 0.671676 0.156E-02 0.021325 0.440E-04 141.4162 + 159 -225.594313 0.251E-03 0.671336 0.155E-02 0.021322 0.439E-04 144.2592 + 164 -225.594268 0.246E-03 0.671089 0.152E-02 0.021314 0.430E-04 145.2930 + 169 -225.594188 0.239E-03 0.670653 0.149E-02 0.021300 0.414E-04 146.6420 + 170 -225.594215 0.239E-03 0.670785 0.149E-02 0.021305 0.415E-04 148.5450 + 175 -225.594155 0.235E-03 0.670434 0.147E-02 0.021295 0.407E-04 153.0374 + 184 -225.594177 0.228E-03 0.670450 0.143E-02 0.021301 0.393E-04 156.1530 + 185 -225.594199 0.227E-03 0.670547 0.142E-02 0.021306 0.393E-04 157.4588 + 186 -225.594201 0.226E-03 0.670575 0.141E-02 0.021306 0.391E-04 158.4775 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.130312922151994E-002 + ------- + +.. >>>>> [ RES MEM : 2.554535 GB ] [ VIRT MEM : 14.082840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.248813 s ] [ CPU TIME: 45351.776015 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.554329 GB ] [ VIRT MEM : 14.081882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.264453 s ] [ CPU TIME: 45353.781682 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8487952919822006 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.47739177 +# PT2 -0.11680885 0.00020488 +# rPT2 -0.11437236 0.00020061 +# +# E+PT2 -225.59420062 0.00020488 +# E+rPT2 -225.59176413 0.00020061 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.259178311552511E-003 + E = -225.477391768447 + Variance = 0.670660404539878 +/- 1.312085898267380E-003 + PT norm = 0.145955915335830 +/- 1.190530456582475E-004 + PT2 = -0.116808852155956 +/- 2.048818735907628E-004 + rPT2 = -0.114372362929107 +/- 2.006082892812954E-004 + E+PT2 = -225.594200620603 +/- 2.048818735907628E-004 + E+rPT2 = -225.591764131376 +/- 2.006082892812954E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.079885382598 + Vee = 238.879665807746 + Vecp = 0.000000000000000E+000 + T = 225.218478235193 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1256 -225.61242685 + -0.1439 -225.61409335 + -0.1749 -225.61307172 + -0.2182 -225.61213224 + -0.2697 -225.61113642 + -0.3251 -225.61005319 + -0.3807 -225.60908988 + =========== =================== + +* Number of unique alpha determinants 103925 +* Number of unique beta determinants 103941 + +.. >>>>> [ RES MEM : 2.794926 GB ] [ VIRT MEM : 14.437538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 443.706572 s ] [ CPU TIME: 45914.625348 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.381660513579845 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4773917684 0.003259 0.230E-02 + 1 -225.4872425928 0.003647 0.244E-03 + 2 -225.4874973699 0.003730 0.280E-04 + 3 -225.4875514660 0.003812 0.186E-05 + 4 -225.4875573638 0.003837 0.281E-06 + 5 -225.4875580737 0.003845 0.382E-07 + 6 -225.4875581752 0.003850 0.528E-08 + 7 -225.4875581901 0.003852 0.903E-09 + 8 -225.4875581924 0.003853 0.140E-09 + 9 -225.4875581927 0.003853 0.180E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.364185 GB ] [ VIRT MEM : 16.489971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.435373 s ] [ CPU TIME: 49115.092581 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.094788 GB ] [ VIRT MEM : 14.771210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.530108 s ] [ CPU TIME: 49127.219472 s ] <<<<< .. + +* Energy of state 1 -225.4875581927147 +* S^2 of state 1 0.3853462284416313E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.903881 GB ] [ VIRT MEM : 14.550373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.039572 s ] [ CPU TIME: 49287.338478 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.769783 GB ] [ VIRT MEM : 14.393311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.451719 s ] [ CPU TIME: 49340.096256 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -225.4875581927147 + +.. >>>>> [ RES MEM : 2.970303 GB ] [ VIRT MEM : 14.609550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.822377 s ] [ CPU TIME: 49387.542770 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.979870 GB ] [ VIRT MEM : 14.620296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.842788 s ] [ CPU TIME: 49390.153754 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* Number of tasks 1668794 +* Number of fragmented tasks 26612 +* Number of threads for PT2 128 +* Memory (Gb) 25.15940141223371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.593427 0.199E-02 0.625633 0.160E-01 0.018679 0.338E-03 41.6074 + 4 -225.594171 0.156E-02 0.625901 0.110E-01 0.018927 0.355E-03 52.2493 + 5 -225.593298 0.157E-02 0.620219 0.103E-01 0.018794 0.316E-03 63.1139 + 6 -225.593560 0.129E-02 0.621040 0.832E-02 0.018862 0.264E-03 74.4881 + 7 -225.594194 0.127E-02 0.623962 0.761E-02 0.019004 0.267E-03 83.5309 + 8 -225.595494 0.177E-02 0.631768 0.106E-01 0.019233 0.333E-03 94.7927 + 9 -225.595802 0.159E-02 0.633168 0.958E-02 0.019299 0.299E-03 106.9315 + 10 -225.595687 0.142E-02 0.633207 0.854E-02 0.019269 0.268E-03 108.7563 + 11 -225.595552 0.129E-02 0.631417 0.792E-02 0.019277 0.242E-03 112.1228 + 12 -225.595317 0.120E-02 0.630005 0.735E-02 0.019237 0.224E-03 121.9787 + 13 -225.594826 0.118E-02 0.627441 0.706E-02 0.019138 0.226E-03 127.2008 + 14 -225.595042 0.111E-02 0.628872 0.668E-02 0.019171 0.212E-03 137.2517 + 15 -225.594965 0.104E-02 0.628511 0.622E-02 0.019155 0.198E-03 142.0333 + 16 -225.595565 0.114E-02 0.632082 0.686E-02 0.019260 0.213E-03 143.7574 + 17 -225.595666 0.110E-02 0.632216 0.664E-02 0.019291 0.202E-03 146.6112 + 18 -225.595495 0.105E-02 0.631547 0.629E-02 0.019248 0.196E-03 152.6687 + 19 -225.595438 0.997E-03 0.631252 0.596E-02 0.019233 0.185E-03 163.4963 + 20 -225.595324 0.952E-03 0.630770 0.567E-02 0.019211 0.177E-03 172.1520 + 21 -225.595572 0.925E-03 0.632619 0.563E-02 0.019242 0.167E-03 176.8166 + 22 -225.595390 0.900E-03 0.631930 0.541E-02 0.019198 0.165E-03 178.8364 + 23 -225.595224 0.876E-03 0.631109 0.523E-02 0.019164 0.162E-03 183.4167 + 24 -225.595404 0.849E-03 0.632053 0.514E-02 0.019200 0.153E-03 188.9602 + 25 -225.595423 0.814E-03 0.632464 0.494E-02 0.019194 0.147E-03 193.0235 + 26 -225.595474 0.784E-03 0.632980 0.478E-02 0.019193 0.141E-03 194.9969 + 27 -225.595385 0.759E-03 0.632555 0.461E-02 0.019175 0.137E-03 202.4522 + 28 -225.595495 0.740E-03 0.632889 0.446E-02 0.019201 0.135E-03 212.9400 + 29 -225.595610 0.723E-03 0.633674 0.437E-02 0.019220 0.131E-03 219.5845 + 30 -225.595594 0.706E-03 0.633717 0.430E-02 0.019211 0.127E-03 229.9877 + 31 -225.595557 0.684E-03 0.633961 0.417E-02 0.019192 0.124E-03 231.7874 + 32 -225.595527 0.662E-03 0.633905 0.403E-02 0.019182 0.120E-03 238.6722 + 33 -225.595461 0.652E-03 0.633344 0.399E-02 0.019175 0.117E-03 240.7673 + 34 -225.595441 0.633E-03 0.633601 0.388E-02 0.019160 0.115E-03 249.6046 + 35 -225.595510 0.625E-03 0.634019 0.387E-02 0.019172 0.112E-03 255.3140 + 36 -225.595448 0.610E-03 0.633752 0.377E-02 0.019159 0.109E-03 258.5495 + 37 -225.595356 0.601E-03 0.633293 0.369E-02 0.019141 0.108E-03 260.4416 + 38 -225.595145 0.622E-03 0.631983 0.383E-02 0.019105 0.111E-03 263.0481 + 39 -225.595130 0.606E-03 0.632005 0.373E-02 0.019100 0.108E-03 266.2921 + 40 -225.595142 0.576E-03 0.632221 0.356E-02 0.019099 0.103E-03 268.1975 + 41 -225.595071 0.566E-03 0.631863 0.349E-02 0.019084 0.102E-03 275.7016 + 42 -225.595053 0.553E-03 0.632009 0.340E-02 0.019073 0.998E-04 281.1581 + 43 -225.595099 0.542E-03 0.632266 0.333E-02 0.019082 0.978E-04 290.5851 + 45 -225.595033 0.529E-03 0.631685 0.327E-02 0.019075 0.942E-04 295.3698 + 46 -225.595035 0.517E-03 0.631931 0.321E-02 0.019068 0.924E-04 296.5818 + 47 -225.595064 0.522E-03 0.632446 0.324E-02 0.019064 0.936E-04 305.8025 + 48 -225.595011 0.514E-03 0.632235 0.317E-02 0.019052 0.924E-04 308.0930 + 49 -225.594872 0.522E-03 0.631338 0.324E-02 0.019032 0.928E-04 310.6729 + 50 -225.594862 0.512E-03 0.631245 0.317E-02 0.019031 0.909E-04 314.9534 + 51 -225.594857 0.503E-03 0.631333 0.313E-02 0.019026 0.883E-04 319.1265 + 52 -225.594921 0.497E-03 0.631487 0.307E-02 0.019043 0.883E-04 323.1584 + 54 -225.594958 0.480E-03 0.631524 0.296E-02 0.019055 0.860E-04 327.3651 + 55 -225.594930 0.472E-03 0.631372 0.291E-02 0.019051 0.845E-04 331.9703 + 56 -225.594973 0.466E-03 0.631727 0.288E-02 0.019055 0.831E-04 332.9991 + 58 -225.594956 0.465E-03 0.631696 0.284E-02 0.019050 0.838E-04 339.1932 + 60 -225.594941 0.450E-03 0.631605 0.275E-02 0.019047 0.812E-04 343.8344 + 61 -225.594894 0.446E-03 0.631270 0.272E-02 0.019040 0.801E-04 348.8700 + 62 -225.594898 0.438E-03 0.631304 0.268E-02 0.019041 0.788E-04 350.1857 + 63 -225.594859 0.433E-03 0.631256 0.263E-02 0.019030 0.783E-04 356.8269 + 65 -225.594959 0.429E-03 0.632276 0.271E-02 0.019036 0.760E-04 361.0355 + 68 -225.594883 0.426E-03 0.631806 0.270E-02 0.019023 0.750E-04 364.8472 + 69 -225.594885 0.420E-03 0.631651 0.267E-02 0.019028 0.740E-04 368.5912 + 71 -225.594840 0.415E-03 0.631342 0.262E-02 0.019021 0.731E-04 372.0832 + 72 -225.594846 0.409E-03 0.631362 0.259E-02 0.019022 0.721E-04 374.3516 + 73 -225.594877 0.405E-03 0.631629 0.257E-02 0.019026 0.712E-04 376.2283 + 74 -225.594876 0.407E-03 0.631562 0.256E-02 0.019029 0.717E-04 380.1018 + 75 -225.594829 0.404E-03 0.631213 0.255E-02 0.019022 0.711E-04 383.2785 + 76 -225.594819 0.399E-03 0.631184 0.252E-02 0.019020 0.702E-04 385.0387 + 77 -225.594787 0.395E-03 0.630996 0.249E-02 0.019015 0.694E-04 389.3495 + 78 -225.594849 0.395E-03 0.631380 0.249E-02 0.019025 0.692E-04 393.3725 + 80 -225.594925 0.389E-03 0.631918 0.246E-02 0.019036 0.679E-04 397.9873 + 81 -225.594950 0.385E-03 0.632063 0.244E-02 0.019041 0.673E-04 400.2693 + 82 -225.594946 0.380E-03 0.632048 0.241E-02 0.019040 0.664E-04 402.3725 + 83 -225.594904 0.378E-03 0.631743 0.240E-02 0.019034 0.660E-04 405.3152 + 84 -225.594941 0.377E-03 0.631910 0.239E-02 0.019041 0.651E-04 407.2490 + 85 -225.594904 0.374E-03 0.631650 0.238E-02 0.019036 0.646E-04 410.1342 + 86 -225.594921 0.370E-03 0.631833 0.236E-02 0.019036 0.639E-04 412.8091 + 87 -225.594917 0.366E-03 0.631698 0.233E-02 0.019038 0.631E-04 414.3177 + 89 -225.594861 0.360E-03 0.631360 0.229E-02 0.019029 0.622E-04 419.6192 + 90 -225.594781 0.365E-03 0.630825 0.233E-02 0.019017 0.626E-04 421.2804 + 91 -225.594731 0.364E-03 0.630444 0.234E-02 0.019010 0.623E-04 426.3518 + 93 -225.594791 0.359E-03 0.630915 0.232E-02 0.019017 0.607E-04 429.4891 + 94 -225.594788 0.355E-03 0.630781 0.230E-02 0.019019 0.601E-04 430.6145 + 95 -225.594841 0.355E-03 0.631088 0.230E-02 0.019029 0.602E-04 432.7710 + 96 -225.594880 0.354E-03 0.631273 0.228E-02 0.019036 0.601E-04 435.0880 + 97 -225.594867 0.350E-03 0.631160 0.226E-02 0.019035 0.594E-04 437.0954 + 98 -225.594923 0.351E-03 0.631479 0.226E-02 0.019046 0.597E-04 441.1225 + 101 -225.594831 0.346E-03 0.630841 0.224E-02 0.019031 0.586E-04 443.3541 + 102 -225.594780 0.347E-03 0.630547 0.224E-02 0.019023 0.587E-04 446.6371 + 104 -225.594926 0.343E-03 0.631503 0.222E-02 0.019045 0.578E-04 453.3528 + 105 -225.595028 0.355E-03 0.632107 0.228E-02 0.019064 0.601E-04 456.0770 + 107 -225.595006 0.349E-03 0.631979 0.224E-02 0.019060 0.591E-04 459.8430 + 110 -225.594967 0.343E-03 0.631815 0.219E-02 0.019051 0.584E-04 462.4324 + 111 -225.594980 0.340E-03 0.632023 0.218E-02 0.019050 0.578E-04 467.5494 + 113 -225.594989 0.337E-03 0.632058 0.216E-02 0.019053 0.573E-04 470.3310 + 114 -225.595003 0.334E-03 0.632126 0.214E-02 0.019056 0.569E-04 471.6731 + 115 -225.595002 0.331E-03 0.632153 0.212E-02 0.019055 0.564E-04 475.0234 + 117 -225.595009 0.327E-03 0.632313 0.209E-02 0.019053 0.556E-04 478.0408 + 119 -225.594993 0.323E-03 0.632237 0.207E-02 0.019050 0.548E-04 480.1529 + 120 -225.594988 0.320E-03 0.632282 0.206E-02 0.019048 0.544E-04 483.8113 + 122 -225.595087 0.326E-03 0.632983 0.211E-02 0.019062 0.548E-04 485.8251 + 123 -225.595037 0.327E-03 0.632640 0.212E-02 0.019054 0.548E-04 490.0243 + 124 -225.595073 0.326E-03 0.632840 0.211E-02 0.019061 0.548E-04 494.1274 + 125 -225.595147 0.324E-03 0.633298 0.210E-02 0.019073 0.541E-04 496.0264 + 126 -225.595137 0.321E-03 0.633281 0.208E-02 0.019070 0.537E-04 499.1867 + 128 -225.595162 0.318E-03 0.633346 0.206E-02 0.019077 0.532E-04 502.5911 + 129 -225.595157 0.316E-03 0.633304 0.205E-02 0.019076 0.528E-04 504.1061 + 131 -225.595165 0.312E-03 0.633372 0.202E-02 0.019076 0.521E-04 509.3855 + 134 -225.595175 0.306E-03 0.633449 0.199E-02 0.019078 0.511E-04 514.2804 + 136 -225.595272 0.296E-03 0.634246 0.194E-02 0.019088 0.492E-04 516.0433 + 137 -225.595230 0.297E-03 0.633975 0.194E-02 0.019082 0.493E-04 518.9632 + 138 -225.595264 0.297E-03 0.634157 0.193E-02 0.019089 0.494E-04 521.5228 + 139 -225.595302 0.297E-03 0.634392 0.194E-02 0.019095 0.494E-04 522.7410 + 140 -225.595297 0.295E-03 0.634377 0.192E-02 0.019094 0.491E-04 525.5823 + 142 -225.595224 0.295E-03 0.633858 0.193E-02 0.019083 0.489E-04 527.9650 + 143 -225.595213 0.293E-03 0.633818 0.192E-02 0.019081 0.487E-04 532.4649 + 144 -225.595181 0.293E-03 0.633600 0.192E-02 0.019076 0.486E-04 533.9964 + 145 -225.595205 0.290E-03 0.633697 0.190E-02 0.019081 0.480E-04 535.1866 + 146 -225.595202 0.288E-03 0.633718 0.188E-02 0.019080 0.477E-04 536.9121 + 147 -225.595192 0.286E-03 0.633632 0.187E-02 0.019078 0.474E-04 540.0051 + 148 -225.595154 0.287E-03 0.633351 0.188E-02 0.019073 0.474E-04 541.3189 + 149 -225.595109 0.288E-03 0.633064 0.189E-02 0.019066 0.476E-04 544.0109 + 151 -225.595077 0.288E-03 0.632848 0.188E-02 0.019062 0.475E-04 549.9233 + 154 -225.595151 0.284E-03 0.633256 0.184E-02 0.019076 0.473E-04 553.5312 + 155 -225.595150 0.282E-03 0.633279 0.183E-02 0.019075 0.470E-04 555.6083 + 158 -225.595136 0.278E-03 0.633164 0.180E-02 0.019073 0.462E-04 560.5569 + 159 -225.595120 0.277E-03 0.633087 0.179E-02 0.019070 0.461E-04 563.3293 + 161 -225.595068 0.277E-03 0.632800 0.180E-02 0.019060 0.461E-04 564.4032 + 163 -225.595080 0.274E-03 0.632891 0.178E-02 0.019062 0.456E-04 567.5247 + 165 -225.595051 0.272E-03 0.632719 0.177E-02 0.019057 0.452E-04 569.3077 + 167 -225.595101 0.262E-03 0.633175 0.171E-02 0.019061 0.436E-04 571.8664 + 168 -225.595092 0.261E-03 0.633107 0.170E-02 0.019060 0.434E-04 575.4929 + 170 -225.595101 0.258E-03 0.633137 0.168E-02 0.019062 0.429E-04 578.8667 + 171 -225.595117 0.257E-03 0.633229 0.167E-02 0.019065 0.427E-04 581.2400 + 174 -225.595115 0.253E-03 0.633216 0.165E-02 0.019065 0.421E-04 585.0769 + 175 -225.595141 0.253E-03 0.633365 0.164E-02 0.019070 0.421E-04 588.2642 + 176 -225.595156 0.252E-03 0.633493 0.164E-02 0.019071 0.419E-04 589.9130 + 177 -225.595137 0.251E-03 0.633370 0.163E-02 0.019068 0.417E-04 591.8156 + 180 -225.595110 0.247E-03 0.633253 0.160E-02 0.019062 0.412E-04 593.5423 + 181 -225.595113 0.245E-03 0.633269 0.159E-02 0.019063 0.409E-04 597.8481 + 183 -225.595188 0.248E-03 0.633725 0.161E-02 0.019075 0.415E-04 599.1379 + 186 -225.595150 0.247E-03 0.633472 0.160E-02 0.019069 0.411E-04 600.2264 + 187 -225.595122 0.241E-03 0.633307 0.156E-02 0.019065 0.405E-04 602.3425 + 188 -225.595128 0.240E-03 0.633357 0.155E-02 0.019065 0.403E-04 603.3619 + 190 -225.595127 0.239E-03 0.633334 0.154E-02 0.019066 0.402E-04 606.1353 + 191 -225.595121 0.238E-03 0.633307 0.154E-02 0.019065 0.400E-04 607.8947 + 192 -225.595121 0.237E-03 0.633282 0.153E-02 0.019066 0.398E-04 613.0711 + 194 -225.595126 0.235E-03 0.633263 0.152E-02 0.019067 0.395E-04 614.3168 + 197 -225.595145 0.232E-03 0.633403 0.150E-02 0.019070 0.391E-04 618.6211 + 200 -225.595162 0.229E-03 0.633496 0.148E-02 0.019073 0.387E-04 620.2942 + 201 -225.595147 0.228E-03 0.633389 0.147E-02 0.019071 0.385E-04 621.3364 + 203 -225.595180 0.231E-03 0.633596 0.149E-02 0.019076 0.387E-04 625.0748 + 205 -225.595182 0.229E-03 0.633599 0.148E-02 0.019077 0.385E-04 626.7584 + 207 -225.595172 0.228E-03 0.633578 0.147E-02 0.019074 0.383E-04 628.6490 + 208 -225.595178 0.227E-03 0.633649 0.146E-02 0.019075 0.381E-04 630.9831 + 212 -225.595225 0.229E-03 0.633990 0.148E-02 0.019081 0.385E-04 634.1809 + 214 -225.595212 0.228E-03 0.633865 0.147E-02 0.019080 0.382E-04 636.2987 + 216 -225.595195 0.226E-03 0.633736 0.145E-02 0.019078 0.379E-04 639.2474 + 217 -225.595196 0.225E-03 0.633747 0.145E-02 0.019078 0.377E-04 642.3334 + 220 -225.595251 0.224E-03 0.634111 0.145E-02 0.019086 0.376E-04 645.9259 + 223 -225.595314 0.224E-03 0.634498 0.145E-02 0.019097 0.374E-04 648.4978 + 227 -225.595265 0.223E-03 0.634207 0.144E-02 0.019088 0.372E-04 652.5617 + 229 -225.595281 0.222E-03 0.634293 0.144E-02 0.019091 0.370E-04 655.8081 + 230 -225.595272 0.221E-03 0.634220 0.143E-02 0.019090 0.368E-04 657.6602 + 231 -225.595266 0.220E-03 0.634174 0.143E-02 0.019090 0.367E-04 659.8890 + 234 -225.595243 0.218E-03 0.634037 0.141E-02 0.019086 0.363E-04 662.5132 + 236 -225.595220 0.217E-03 0.633895 0.141E-02 0.019082 0.361E-04 664.2864 + 237 -225.595223 0.217E-03 0.633914 0.140E-02 0.019083 0.360E-04 665.9319 + 241 -225.595244 0.213E-03 0.633924 0.138E-02 0.019089 0.354E-04 670.6985 + 242 -225.595261 0.213E-03 0.634008 0.137E-02 0.019093 0.355E-04 673.4140 + 245 -225.595280 0.214E-03 0.634108 0.138E-02 0.019096 0.358E-04 675.3444 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.909968982804897E-002 + ------- + +.. >>>>> [ RES MEM : 3.901733 GB ] [ VIRT MEM : 15.532356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1160.982974 s ] [ CPU TIME: 135755.769209 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.814243 GB ] [ VIRT MEM : 15.420033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1161.023218 s ] [ CPU TIME: 135760.919638 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8605085181371452 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.48755819 +# PT2 -0.10774347 0.00021216 +# rPT2 -0.10572417 0.00020818 +# +# E+PT2 -225.59530166 0.00021216 +# E+rPT2 -225.59328237 0.00020818 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.853462284416313E-003 + E = -225.487558192715 + Variance = 0.634243777286886 +/- 1.362028391269256E-003 + PT norm = 0.138201627443561 +/- 1.285898840178226E-004 + PT2 = -0.107743471346740 +/- 2.121556594144370E-004 + rPT2 = -0.105724172445700 +/- 2.081794956195441E-004 + E+PT2 = -225.595301664061 +/- 2.121556594144370E-004 + E+rPT2 = -225.593282365160 +/- 2.081794956195441E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.081692883435 + Vee = 238.852447973486 + Vecp = 0.000000000000000E+000 + T = 225.237337146022 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1144 -225.61184278 + -0.1256 -225.61216884 + -0.1439 -225.61347047 + -0.1749 -225.61297421 + -0.2182 -225.61223518 + -0.2697 -225.61136027 + -0.3251 -225.61038171 + =========== =================== + +* Number of unique alpha determinants 160571 +* Number of unique beta determinants 160557 + +.. >>>>> [ RES MEM : 3.117962 GB ] [ VIRT MEM : 14.971153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1169.445973 s ] [ CPU TIME: 136743.563628 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.514845147728920 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4875581927 0.003853 0.203E-02 + 1 -225.4967003859 0.004341 0.195E-03 + 2 -225.4968986733 0.004405 0.148E-04 + 3 -225.4969343690 0.004481 0.161E-05 + 4 -225.4969390528 0.004511 0.257E-06 + 5 -225.4969397207 0.004517 0.355E-07 + 6 -225.4969398181 0.004520 0.539E-08 + 7 -225.4969398330 0.004522 0.879E-09 + 8 -225.4969398354 0.004522 0.147E-09 + 9 -225.4969398358 0.004523 0.241E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.801102 GB ] [ VIRT MEM : 18.534679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1226.127012 s ] [ CPU TIME: 143036.241294 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.183868 GB ] [ VIRT MEM : 15.011227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1226.349085 s ] [ CPU TIME: 143054.702932 s ] <<<<< .. + +* Energy of state 1 -225.4969398358287 +* S^2 of state 1 0.4522597811711222E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.169193 GB ] [ VIRT MEM : 15.011227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1241.500936 s ] [ CPU TIME: 143285.106366 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.053833 GB ] [ VIRT MEM : 14.778442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1242.333013 s ] [ CPU TIME: 143377.624625 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -225.4969398358287 + +.. >>>>> [ RES MEM : 3.405975 GB ] [ VIRT MEM : 15.157360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1243.201115 s ] [ CPU TIME: 143486.683117 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.405975 GB ] [ VIRT MEM : 15.157360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1243.238115 s ] [ CPU TIME: 143491.419205 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 +* Number of tasks 3216412 +* Number of fragmented tasks 27447 +* Number of threads for PT2 128 +* Memory (Gb) 32.34714172001928 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.595534 0.342E-03 0.597976 0.262E-02 0.016929 0.964E-04 118.0605 + 4 -225.596409 0.105E-02 0.599058 0.273E-02 0.017188 0.295E-03 147.1790 + 5 -225.597143 0.112E-02 0.604169 0.584E-02 0.017285 0.246E-03 179.9505 + 6 -225.597466 0.963E-03 0.606337 0.523E-02 0.017341 0.207E-03 210.4320 + 7 -225.596976 0.956E-03 0.602482 0.595E-02 0.017281 0.184E-03 238.3376 + 8 -225.597593 0.105E-02 0.605668 0.608E-02 0.017397 0.201E-03 269.8843 + 9 -225.597266 0.965E-03 0.603273 0.571E-02 0.017361 0.181E-03 293.2582 + 10 -225.597467 0.885E-03 0.603818 0.512E-02 0.017423 0.174E-03 299.8510 + 11 -225.597300 0.816E-03 0.603318 0.465E-02 0.017382 0.162E-03 314.5233 + 12 -225.597259 0.744E-03 0.603134 0.424E-02 0.017370 0.148E-03 335.4139 + 13 -225.597452 0.724E-03 0.604034 0.405E-02 0.017405 0.144E-03 349.8186 + 14 -225.597109 0.755E-03 0.601590 0.450E-02 0.017355 0.143E-03 372.9200 + 15 -225.598259 0.135E-02 0.608063 0.771E-02 0.017561 0.246E-03 396.4621 + 17 -225.597911 0.121E-02 0.605781 0.696E-02 0.017507 0.219E-03 403.6442 + 18 -225.598217 0.118E-02 0.607239 0.672E-02 0.017571 0.216E-03 422.5167 + 19 -225.598181 0.112E-02 0.606935 0.636E-02 0.017568 0.204E-03 450.5220 + 20 -225.597959 0.110E-02 0.605636 0.625E-02 0.017531 0.200E-03 475.4522 + 21 -225.597806 0.105E-02 0.604095 0.615E-02 0.017522 0.190E-03 479.0037 + 22 -225.597817 0.100E-02 0.604090 0.586E-02 0.017526 0.181E-03 491.2057 + 23 -225.597964 0.980E-03 0.604957 0.572E-02 0.017549 0.176E-03 500.7768 + 24 -225.597785 0.955E-03 0.604225 0.552E-02 0.017510 0.173E-03 512.5549 + 25 -225.597607 0.933E-03 0.603022 0.543E-02 0.017484 0.168E-03 520.5839 + 26 -225.597548 0.898E-03 0.602570 0.523E-02 0.017475 0.162E-03 523.4386 + 27 -225.597654 0.870E-03 0.603289 0.509E-02 0.017490 0.156E-03 544.7520 + 28 -225.597698 0.840E-03 0.603552 0.491E-02 0.017498 0.151E-03 567.7971 + 29 -225.597437 0.859E-03 0.602441 0.492E-02 0.017442 0.157E-03 586.9592 + 30 -225.597130 0.886E-03 0.600627 0.509E-02 0.017389 0.161E-03 605.7209 + 31 -225.597175 0.857E-03 0.601295 0.497E-02 0.017386 0.155E-03 611.0473 + 32 -225.597217 0.831E-03 0.601543 0.482E-02 0.017394 0.151E-03 631.6466 + 33 -225.597213 0.805E-03 0.601362 0.468E-02 0.017398 0.145E-03 640.4394 + 34 -225.597058 0.796E-03 0.600535 0.462E-02 0.017369 0.144E-03 660.7663 + 35 -225.597184 0.781E-03 0.601230 0.454E-02 0.017390 0.141E-03 675.4763 + 36 -225.597226 0.760E-03 0.601679 0.444E-02 0.017392 0.137E-03 680.4534 + 37 -225.597362 0.752E-03 0.602990 0.451E-02 0.017404 0.134E-03 685.5504 + 38 -225.597400 0.733E-03 0.603359 0.441E-02 0.017407 0.130E-03 694.2215 + 39 -225.597296 0.721E-03 0.603072 0.430E-02 0.017380 0.130E-03 701.2772 + 40 -225.597335 0.706E-03 0.603211 0.418E-02 0.017390 0.127E-03 709.1827 + 41 -225.597239 0.695E-03 0.602770 0.410E-02 0.017369 0.126E-03 724.8525 + 42 -225.597204 0.679E-03 0.602722 0.400E-02 0.017358 0.123E-03 741.7057 + 43 -225.597204 0.668E-03 0.602758 0.393E-02 0.017358 0.121E-03 761.3806 + 44 -225.597176 0.653E-03 0.602600 0.385E-02 0.017353 0.119E-03 765.4707 + 45 -225.597042 0.652E-03 0.602051 0.380E-02 0.017323 0.120E-03 774.8717 + 46 -225.597154 0.648E-03 0.602942 0.382E-02 0.017337 0.118E-03 778.1616 + 47 -225.597152 0.639E-03 0.602715 0.377E-02 0.017342 0.116E-03 795.8678 + 48 -225.597003 0.643E-03 0.601737 0.382E-02 0.017319 0.116E-03 801.6785 + 49 -225.597194 0.658E-03 0.603242 0.403E-02 0.017342 0.116E-03 809.3612 + 50 -225.597095 0.647E-03 0.602451 0.399E-02 0.017331 0.113E-03 821.4462 + 51 -225.596996 0.642E-03 0.601915 0.395E-02 0.017313 0.112E-03 826.5166 + 52 -225.596968 0.630E-03 0.601680 0.388E-02 0.017309 0.110E-03 838.3112 + 53 -225.596920 0.620E-03 0.601528 0.381E-02 0.017298 0.109E-03 840.6341 + 54 -225.596888 0.609E-03 0.601346 0.370E-02 0.017291 0.107E-03 853.1522 + 55 -225.596940 0.600E-03 0.601610 0.365E-02 0.017301 0.106E-03 861.9145 + 56 -225.596871 0.593E-03 0.601286 0.359E-02 0.017286 0.105E-03 865.9271 + 58 -225.596914 0.573E-03 0.601788 0.349E-02 0.017289 0.101E-03 875.1591 + 59 -225.596866 0.565E-03 0.601653 0.343E-02 0.017276 0.100E-03 878.3799 + 60 -225.596900 0.557E-03 0.601784 0.338E-02 0.017283 0.990E-04 884.1296 + 61 -225.596879 0.543E-03 0.601858 0.328E-02 0.017274 0.969E-04 887.8378 + 62 -225.596784 0.543E-03 0.601303 0.328E-02 0.017258 0.968E-04 895.8942 + 63 -225.596796 0.534E-03 0.601324 0.323E-02 0.017262 0.953E-04 906.6787 + 65 -225.596811 0.526E-03 0.601357 0.318E-02 0.017265 0.934E-04 912.5666 + 67 -225.596787 0.520E-03 0.601209 0.314E-02 0.017262 0.924E-04 919.9672 + 68 -225.596809 0.513E-03 0.601337 0.310E-02 0.017265 0.911E-04 927.1589 + 69 -225.596801 0.505E-03 0.601152 0.306E-02 0.017268 0.898E-04 936.2306 + 70 -225.596807 0.493E-03 0.601292 0.299E-02 0.017265 0.875E-04 939.1823 + 71 -225.596798 0.486E-03 0.601217 0.295E-02 0.017262 0.863E-04 948.4608 + 72 -225.596858 0.483E-03 0.601726 0.295E-02 0.017270 0.854E-04 952.5289 + 73 -225.596834 0.477E-03 0.601490 0.292E-02 0.017267 0.843E-04 955.9545 + 74 -225.596805 0.471E-03 0.601263 0.289E-02 0.017264 0.832E-04 968.9088 + 75 -225.596814 0.465E-03 0.601273 0.285E-02 0.017267 0.821E-04 972.8446 + 76 -225.596853 0.461E-03 0.601454 0.282E-02 0.017275 0.814E-04 978.9853 + 77 -225.596826 0.455E-03 0.601225 0.279E-02 0.017271 0.804E-04 985.8748 + 78 -225.596803 0.450E-03 0.601019 0.277E-02 0.017269 0.794E-04 993.2847 + 79 -225.596745 0.448E-03 0.600704 0.275E-02 0.017258 0.791E-04 996.3722 + 80 -225.596778 0.440E-03 0.601002 0.269E-02 0.017261 0.777E-04 1006.1618 + 81 -225.596794 0.435E-03 0.601283 0.268E-02 0.017259 0.767E-04 1009.3206 + 82 -225.596765 0.431E-03 0.601066 0.265E-02 0.017255 0.759E-04 1019.1629 + 84 -225.596721 0.425E-03 0.600925 0.262E-02 0.017244 0.749E-04 1027.2457 + 85 -225.596760 0.422E-03 0.601202 0.261E-02 0.017250 0.743E-04 1032.0835 + 86 -225.596712 0.420E-03 0.600843 0.260E-02 0.017243 0.737E-04 1041.3436 + 87 -225.596710 0.415E-03 0.600771 0.257E-02 0.017244 0.729E-04 1047.6982 + 88 -225.596666 0.413E-03 0.600549 0.255E-02 0.017236 0.725E-04 1049.4944 + 89 -225.596636 0.409E-03 0.600374 0.253E-02 0.017231 0.719E-04 1055.9532 + 90 -225.596699 0.410E-03 0.600764 0.253E-02 0.017242 0.720E-04 1058.0159 + 91 -225.596751 0.407E-03 0.601229 0.252E-02 0.017247 0.712E-04 1071.7145 + 92 -225.596717 0.404E-03 0.600944 0.251E-02 0.017243 0.705E-04 1077.1324 + 93 -225.596780 0.404E-03 0.601325 0.252E-02 0.017253 0.705E-04 1081.2276 + 94 -225.596828 0.403E-03 0.601637 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0.017196 0.371E-04 1603.2720 + 250 -225.596406 0.210E-03 0.598690 0.131E-02 0.017200 0.367E-04 1606.1547 + 251 -225.596424 0.210E-03 0.598783 0.131E-02 0.017203 0.367E-04 1609.1924 + 252 -225.596416 0.210E-03 0.598716 0.131E-02 0.017203 0.366E-04 1612.0706 + 253 -225.596400 0.210E-03 0.598627 0.131E-02 0.017200 0.365E-04 1615.6752 + 254 -225.596425 0.210E-03 0.598765 0.131E-02 0.017204 0.367E-04 1616.7966 + 255 -225.596401 0.211E-03 0.598613 0.131E-02 0.017200 0.368E-04 1620.1646 + 256 -225.596427 0.211E-03 0.598779 0.132E-02 0.017204 0.369E-04 1623.7619 + 257 -225.596429 0.211E-03 0.598799 0.131E-02 0.017204 0.367E-04 1626.6052 + 258 -225.596418 0.210E-03 0.598736 0.131E-02 0.017202 0.366E-04 1630.0237 + 260 -225.596421 0.209E-03 0.598752 0.130E-02 0.017203 0.364E-04 1636.0748 + 261 -225.596434 0.209E-03 0.598859 0.130E-02 0.017204 0.363E-04 1638.3510 + 263 -225.596466 0.208E-03 0.599055 0.130E-02 0.017210 0.363E-04 1640.5088 + 264 -225.596472 0.208E-03 0.599131 0.130E-02 0.017210 0.361E-04 1644.2415 + 266 -225.596451 0.207E-03 0.599022 0.129E-02 0.017206 0.360E-04 1649.9780 + 267 -225.596448 0.205E-03 0.598962 0.128E-02 0.017206 0.355E-04 1653.3160 + 268 -225.596457 0.204E-03 0.598979 0.128E-02 0.017209 0.355E-04 1655.5993 + 270 -225.596432 0.203E-03 0.598883 0.127E-02 0.017203 0.355E-04 1658.3383 + 271 -225.596418 0.203E-03 0.598790 0.127E-02 0.017201 0.354E-04 1662.2002 + 272 -225.596412 0.202E-03 0.598735 0.126E-02 0.017201 0.353E-04 1667.3874 + 275 -225.596409 0.201E-03 0.598729 0.126E-02 0.017200 0.351E-04 1670.2208 + 276 -225.596401 0.201E-03 0.598686 0.125E-02 0.017198 0.350E-04 1673.2696 + 277 -225.596417 0.200E-03 0.598809 0.125E-02 0.017200 0.349E-04 1675.9287 + 278 -225.596426 0.200E-03 0.598860 0.125E-02 0.017202 0.348E-04 1678.1471 + 280 -225.596392 0.200E-03 0.598620 0.125E-02 0.017197 0.348E-04 1681.8908 + 281 -225.596400 0.200E-03 0.598695 0.125E-02 0.017198 0.347E-04 1684.6966 + 282 -225.596396 0.199E-03 0.598693 0.125E-02 0.017197 0.346E-04 1685.9395 + 283 -225.596395 0.198E-03 0.598692 0.124E-02 0.017197 0.345E-04 1688.3229 + 284 -225.596390 0.198E-03 0.598641 0.124E-02 0.017196 0.343E-04 1693.7098 + 288 -225.596396 0.195E-03 0.598727 0.123E-02 0.017196 0.339E-04 1694.7677 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.719958609528754E-002 + ------- + +.. >>>>> [ RES MEM : 7.099556 GB ] [ VIRT MEM : 18.849873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2950.200828 s ] [ CPU TIME: 359812.261630 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.099556 GB ] [ VIRT MEM : 18.849873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2950.249827 s ] [ CPU TIME: 359818.535004 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8712167102172601 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.49693984 +# PT2 -0.09947728 0.00019565 +# rPT2 -0.09779524 0.00019234 +# +# E+PT2 -225.59641712 0.00019565 +# E+rPT2 -225.59473508 0.00019234 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.522597811711222E-003 + E = -225.496939835829 + Variance = 0.598868648198949 +/- 1.229452297615799E-003 + PT norm = 0.131147192479624 +/- 1.294206545163963E-004 + PT2 = -9.947728212470600E-002 +/- 1.956512557132143E-004 + rPT2 = -9.779524439895645E-002 +/- 1.923430351208248E-004 + E+PT2 = -225.596417117953 +/- 1.956512557132143E-004 + E+rPT2 = -225.594735080228 +/- 1.923430351208248E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.086631538091 + Vee = 238.828791990494 + Vecp = 0.000000000000000E+000 + T = 225.256550140556 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1057 -225.61265284 + -0.1144 -225.61224551 + -0.1256 -225.61226961 + -0.1439 -225.61317987 + -0.1749 -225.61290912 + -0.2182 -225.61230562 + -0.2697 -225.61152511 + =========== =================== + +* Number of unique alpha determinants 250950 +* Number of unique beta determinants 250902 + +.. >>>>> [ RES MEM : 4.334957 GB ] [ VIRT MEM : 16.609112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2971.660275 s ] [ CPU TIME: 362131.326778 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.661113556474447 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.4969398358 0.004523 0.196E-02 + 1 -225.5061643735 0.004973 0.168E-03 + 2 -225.5063395124 0.005004 0.123E-04 + 3 -225.5063693303 0.005055 0.139E-05 + 4 -225.5063731927 0.005078 0.231E-06 + 5 -225.5063738063 0.005079 0.340E-07 + 6 -225.5063738999 0.005077 0.586E-08 + 7 -225.5063739158 0.005076 0.991E-09 + 8 -225.5063739186 0.005076 0.181E-09 + 9 -225.5063739192 0.005075 0.346E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.781105 GB ] [ VIRT MEM : 23.881584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3112.792945 s ] [ CPU TIME: 377355.488645 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.546684 GB ] [ VIRT MEM : 16.834694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3113.246839 s ] [ CPU TIME: 377370.447857 s ] <<<<< .. + +* Energy of state 1 -225.5063739191727 +* S^2 of state 1 0.5075188513432212E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.101879 GB ] [ VIRT MEM : 16.362740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3139.898939 s ] [ CPU TIME: 377699.023630 s ] <<<<< .. + +* Number of generators 5242867 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.059097 GB ] [ VIRT MEM : 16.111248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3141.406015 s ] [ CPU TIME: 377831.544954 s ] <<<<< .. + +* Number of selectors 5242867 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -225.5063739191727 + +.. >>>>> [ RES MEM : 4.809612 GB ] [ VIRT MEM : 16.918697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3143.271639 s ] [ CPU TIME: 378059.209408 s ] <<<<< .. + +* Number of generators 5242867 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.848568 GB ] [ VIRT MEM : 16.961670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3143.345855 s ] [ CPU TIME: 378061.921631 s ] <<<<< .. + +* Number of selectors 5242867 +* pt2_n_tasks_max 525 +* Number of tasks 6192712 +* Number of fragmented tasks 27985 +* Number of threads for PT2 128 +* Memory (Gb) 32.65035657245666 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.600687 0.228E-02 0.581743 0.194E-01 0.015861 0.280E-03 284.6035 + 4 -225.599194 0.221E-02 0.572794 0.160E-01 0.015608 0.333E-03 357.9114 + 5 -225.598198 0.196E-02 0.567164 0.134E-01 0.015437 0.306E-03 424.2619 + 6 -225.597934 0.160E-02 0.565603 0.109E-01 0.015395 0.250E-03 494.5391 + 7 -225.598604 0.151E-02 0.570082 0.103E-01 0.015497 0.235E-03 562.7527 + 8 -225.598588 0.131E-02 0.569302 0.898E-02 0.015508 0.204E-03 624.0882 + 9 -225.598800 0.117E-02 0.571297 0.814E-02 0.015530 0.180E-03 694.3662 + 10 -225.597753 0.150E-02 0.564148 0.103E-01 0.015378 0.223E-03 700.3585 + 11 -225.597424 0.139E-02 0.561588 0.968E-02 0.015336 0.206E-03 725.9105 + 12 -225.597410 0.127E-02 0.562508 0.887E-02 0.015306 0.190E-03 782.7460 + 13 -225.598909 0.195E-02 0.572105 0.128E-01 0.015547 0.309E-03 813.7213 + 14 -225.598348 0.189E-02 0.568451 0.124E-01 0.015458 0.300E-03 869.1326 + 15 -225.598254 0.175E-02 0.567107 0.116E-01 0.015465 0.276E-03 918.2928 + 16 -225.598445 0.164E-02 0.569088 0.110E-01 0.015479 0.258E-03 924.4583 + 17 -225.598731 0.157E-02 0.571455 0.106E-01 0.015511 0.244E-03 944.9470 + 18 -225.598438 0.151E-02 0.569595 0.102E-01 0.015464 0.235E-03 995.5428 + 19 -225.598568 0.143E-02 0.569916 0.963E-02 0.015501 0.223E-03 1044.3052 + 20 -225.598509 0.135E-02 0.569435 0.914E-02 0.015494 0.212E-03 1103.5238 + 21 -225.598370 0.130E-02 0.568719 0.872E-02 0.015467 0.203E-03 1117.8147 + 22 -225.598572 0.124E-02 0.570101 0.834E-02 0.015496 0.196E-03 1150.4537 + 23 -225.598322 0.121E-02 0.568501 0.813E-02 0.015456 0.191E-03 1169.1626 + 24 -225.598249 0.116E-02 0.567624 0.783E-02 0.015453 0.183E-03 1203.3148 + 25 -225.598621 0.118E-02 0.569458 0.773E-02 0.015526 0.190E-03 1219.4662 + 26 -225.598649 0.113E-02 0.569646 0.743E-02 0.015530 0.183E-03 1232.2232 + 27 -225.598553 0.109E-02 0.568690 0.721E-02 0.015525 0.176E-03 1286.9187 + 28 -225.598522 0.105E-02 0.568513 0.692E-02 0.015519 0.170E-03 1346.7197 + 29 -225.598402 0.102E-02 0.567927 0.670E-02 0.015494 0.165E-03 1388.7958 + 30 -225.598418 0.985E-03 0.568182 0.647E-02 0.015493 0.160E-03 1442.8934 + 31 -225.598314 0.958E-03 0.567457 0.630E-02 0.015478 0.155E-03 1455.2071 + 32 -225.598338 0.923E-03 0.567425 0.608E-02 0.015484 0.150E-03 1500.3782 + 33 -225.598460 0.903E-03 0.568134 0.593E-02 0.015505 0.146E-03 1515.6953 + 34 -225.598317 0.890E-03 0.567214 0.585E-02 0.015481 0.145E-03 1572.1877 + 35 -225.598164 0.878E-03 0.566366 0.574E-02 0.015453 0.143E-03 1585.5661 + 36 -225.598296 0.863E-03 0.567380 0.567E-02 0.015472 0.140E-03 1616.0937 + 37 -225.598540 0.867E-03 0.569078 0.573E-02 0.015507 0.139E-03 1631.3007 + 38 -225.598670 0.853E-03 0.569597 0.560E-02 0.015536 0.139E-03 1648.7028 + 39 -225.598645 0.831E-03 0.569362 0.546E-02 0.015535 0.135E-03 1664.7792 + 40 -225.598623 0.811E-03 0.569152 0.533E-02 0.015532 0.132E-03 1688.0760 + 41 -225.598570 0.789E-03 0.568720 0.520E-02 0.015524 0.128E-03 1732.9737 + 42 -225.598492 0.774E-03 0.568344 0.509E-02 0.015507 0.126E-03 1774.9632 + 43 -225.598484 0.752E-03 0.568218 0.494E-02 0.015508 0.123E-03 1820.3840 + 44 -225.598724 0.773E-03 0.569839 0.509E-02 0.015544 0.125E-03 1824.6576 + 45 -225.598758 0.756E-03 0.569604 0.498E-02 0.015562 0.124E-03 1851.7537 + 46 -225.598626 0.751E-03 0.568762 0.494E-02 0.015541 0.123E-03 1857.2572 + 47 -225.598530 0.737E-03 0.568252 0.484E-02 0.015524 0.121E-03 1899.6759 + 48 -225.598729 0.748E-03 0.569419 0.488E-02 0.015557 0.123E-03 1916.9591 + 49 -225.598463 0.780E-03 0.567652 0.510E-02 0.015516 0.127E-03 1938.9502 + 50 -225.598513 0.766E-03 0.567818 0.500E-02 0.015528 0.125E-03 1968.5709 + 51 -225.598488 0.748E-03 0.567813 0.489E-02 0.015520 0.122E-03 1986.7973 + 52 -225.598477 0.733E-03 0.567821 0.479E-02 0.015517 0.120E-03 2008.1932 + 53 -225.598381 0.726E-03 0.567081 0.476E-02 0.015505 0.118E-03 2016.1880 + 54 -225.598251 0.724E-03 0.566232 0.474E-02 0.015484 0.118E-03 2036.3229 + 55 -225.598247 0.710E-03 0.566079 0.466E-02 0.015486 0.115E-03 2056.6408 + 56 -225.598224 0.698E-03 0.565795 0.458E-02 0.015486 0.113E-03 2062.4883 + 58 -225.598264 0.677E-03 0.565869 0.442E-02 0.015497 0.111E-03 2087.8225 + 59 -225.598160 0.673E-03 0.565086 0.441E-02 0.015483 0.110E-03 2094.5271 + 60 -225.598129 0.663E-03 0.564897 0.434E-02 0.015478 0.108E-03 2113.1921 + 61 -225.598144 0.652E-03 0.565242 0.428E-02 0.015473 0.106E-03 2126.8638 + 62 -225.598210 0.645E-03 0.565613 0.423E-02 0.015485 0.105E-03 2140.3574 + 63 -225.598147 0.638E-03 0.565070 0.420E-02 0.015479 0.104E-03 2167.8370 + 64 -225.598140 0.628E-03 0.565021 0.413E-02 0.015478 0.102E-03 2187.0209 + 66 -225.598075 0.613E-03 0.564640 0.404E-02 0.015466 0.995E-04 2190.5021 + 67 -225.598129 0.606E-03 0.565060 0.400E-02 0.015473 0.982E-04 2199.8894 + 68 -225.598071 0.600E-03 0.564646 0.396E-02 0.015464 0.971E-04 2213.0085 + 69 -225.597911 0.612E-03 0.563593 0.404E-02 0.015439 0.990E-04 2243.2171 + 70 -225.597862 0.605E-03 0.563234 0.400E-02 0.015431 0.978E-04 2245.2046 + 71 -225.597824 0.598E-03 0.562970 0.395E-02 0.015426 0.966E-04 2271.1398 + 72 -225.597748 0.599E-03 0.562485 0.393E-02 0.015414 0.975E-04 2275.7622 + 73 -225.597735 0.591E-03 0.562374 0.388E-02 0.015412 0.961E-04 2287.3115 + 74 -225.597632 0.592E-03 0.561795 0.387E-02 0.015394 0.965E-04 2316.5647 + 75 -225.597676 0.586E-03 0.562093 0.383E-02 0.015400 0.954E-04 2324.9638 + 76 -225.597737 0.581E-03 0.562504 0.380E-02 0.015410 0.946E-04 2339.1948 + 77 -225.597776 0.575E-03 0.562719 0.376E-02 0.015417 0.936E-04 2365.7232 + 78 -225.597815 0.569E-03 0.563041 0.372E-02 0.015421 0.926E-04 2377.2542 + 79 -225.597881 0.565E-03 0.563531 0.371E-02 0.015430 0.918E-04 2384.2402 + 80 -225.597841 0.560E-03 0.563249 0.367E-02 0.015424 0.909E-04 2410.4368 + 81 -225.597825 0.554E-03 0.563077 0.363E-02 0.015423 0.900E-04 2424.0918 + 82 -225.597755 0.552E-03 0.562662 0.361E-02 0.015411 0.897E-04 2439.2463 + 83 -225.597790 0.546E-03 0.562819 0.357E-02 0.015418 0.889E-04 2444.7985 + 84 -225.597788 0.539E-03 0.562836 0.353E-02 0.015417 0.879E-04 2456.5776 + 85 -225.597728 0.536E-03 0.562319 0.352E-02 0.015412 0.870E-04 2468.2678 + 86 -225.597840 0.542E-03 0.562944 0.354E-02 0.015432 0.883E-04 2486.6107 + 87 -225.597861 0.536E-03 0.563145 0.350E-02 0.015434 0.873E-04 2506.1508 + 88 -225.597847 0.530E-03 0.563140 0.346E-02 0.015430 0.864E-04 2510.6021 + 89 -225.597930 0.531E-03 0.563652 0.346E-02 0.015443 0.864E-04 2519.4000 + 90 -225.597848 0.531E-03 0.563130 0.346E-02 0.015430 0.865E-04 2524.4378 + 91 -225.597851 0.532E-03 0.563211 0.346E-02 0.015429 0.867E-04 2549.4636 + 92 -225.597849 0.526E-03 0.563264 0.342E-02 0.015428 0.858E-04 2563.3619 + 93 -225.597810 0.522E-03 0.563030 0.339E-02 0.015421 0.851E-04 2574.9076 + 94 -225.597821 0.516E-03 0.563028 0.335E-02 0.015425 0.843E-04 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0.224E-03 0.561173 0.145E-02 0.015375 0.366E-04 4542.3528 + 382 -225.597531 0.224E-03 0.561248 0.145E-02 0.015377 0.366E-04 4549.2432 + 383 -225.597530 0.223E-03 0.561245 0.144E-02 0.015377 0.365E-04 4554.5787 + 384 -225.597558 0.221E-03 0.561387 0.143E-02 0.015383 0.362E-04 4560.3568 + 385 -225.597560 0.221E-03 0.561393 0.143E-02 0.015383 0.361E-04 4566.4654 + 386 -225.597562 0.220E-03 0.561405 0.142E-02 0.015383 0.360E-04 4574.2353 + 387 -225.597567 0.220E-03 0.561445 0.142E-02 0.015384 0.360E-04 4581.4862 + 388 -225.597566 0.219E-03 0.561427 0.142E-02 0.015384 0.359E-04 4590.2057 + 389 -225.597569 0.219E-03 0.561453 0.141E-02 0.015384 0.358E-04 4592.5961 + 390 -225.597568 0.218E-03 0.561426 0.141E-02 0.015385 0.357E-04 4598.5130 + 392 -225.597565 0.217E-03 0.561415 0.140E-02 0.015384 0.356E-04 4601.0588 + 393 -225.597556 0.217E-03 0.561387 0.140E-02 0.015382 0.355E-04 4608.3685 + 394 -225.597552 0.216E-03 0.561366 0.140E-02 0.015381 0.354E-04 4616.2602 + 395 -225.597548 0.216E-03 0.561344 0.139E-02 0.015380 0.354E-04 4622.0362 + 396 -225.597539 0.216E-03 0.561284 0.139E-02 0.015379 0.353E-04 4624.9239 + 397 -225.597534 0.215E-03 0.561256 0.139E-02 0.015378 0.352E-04 4626.9930 + 398 -225.597518 0.215E-03 0.561149 0.139E-02 0.015376 0.352E-04 4637.3281 + 401 -225.597519 0.214E-03 0.561157 0.138E-02 0.015376 0.350E-04 4642.6542 + 402 -225.597521 0.213E-03 0.561198 0.138E-02 0.015375 0.349E-04 4648.0310 + 403 -225.597524 0.213E-03 0.561216 0.138E-02 0.015376 0.348E-04 4653.8144 + 404 -225.597560 0.215E-03 0.561450 0.139E-02 0.015382 0.353E-04 4658.2877 + 405 -225.597558 0.215E-03 0.561439 0.139E-02 0.015381 0.352E-04 4666.5023 + 406 -225.597562 0.214E-03 0.561459 0.139E-02 0.015382 0.351E-04 4674.1529 + 407 -225.597590 0.216E-03 0.561618 0.139E-02 0.015387 0.353E-04 4677.9495 + 409 -225.597575 0.215E-03 0.561533 0.139E-02 0.015384 0.352E-04 4680.1705 + 410 -225.597586 0.215E-03 0.561610 0.138E-02 0.015386 0.352E-04 4684.6201 + 411 -225.597585 0.214E-03 0.561612 0.138E-02 0.015386 0.351E-04 4693.5629 + 412 -225.597587 0.214E-03 0.561619 0.138E-02 0.015386 0.350E-04 4701.0712 + 414 -225.597564 0.212E-03 0.561478 0.136E-02 0.015382 0.347E-04 4704.1635 + 415 -225.597581 0.212E-03 0.561574 0.136E-02 0.015385 0.348E-04 4706.3031 + 416 -225.597594 0.212E-03 0.561647 0.136E-02 0.015387 0.348E-04 4709.5445 + 417 -225.597581 0.212E-03 0.561560 0.136E-02 0.015385 0.348E-04 4710.7494 + 418 -225.597570 0.211E-03 0.561497 0.136E-02 0.015383 0.347E-04 4720.3093 + 420 -225.597574 0.211E-03 0.561503 0.135E-02 0.015384 0.346E-04 4727.4498 + 421 -225.597571 0.210E-03 0.561481 0.135E-02 0.015384 0.345E-04 4735.7710 + 422 -225.597553 0.210E-03 0.561361 0.135E-02 0.015381 0.346E-04 4744.3763 + 423 -225.597561 0.210E-03 0.561399 0.135E-02 0.015382 0.345E-04 4748.6258 + 424 -225.597572 0.210E-03 0.561455 0.135E-02 0.015385 0.345E-04 4754.0281 + 425 -225.597589 0.210E-03 0.561552 0.135E-02 0.015387 0.345E-04 4757.5706 + 426 -225.597579 0.210E-03 0.561494 0.135E-02 0.015386 0.345E-04 4760.6562 + 427 -225.597573 0.209E-03 0.561455 0.134E-02 0.015385 0.344E-04 4765.0165 + 429 -225.597568 0.208E-03 0.561447 0.134E-02 0.015383 0.343E-04 4770.1578 + 430 -225.597567 0.208E-03 0.561452 0.133E-02 0.015383 0.342E-04 4779.7611 + 432 -225.597594 0.208E-03 0.561615 0.133E-02 0.015388 0.342E-04 4787.5311 + 433 -225.597585 0.207E-03 0.561567 0.133E-02 0.015386 0.341E-04 4792.0565 + 435 -225.597587 0.207E-03 0.561585 0.133E-02 0.015386 0.340E-04 4796.3021 + 437 -225.597577 0.206E-03 0.561555 0.132E-02 0.015384 0.338E-04 4801.3408 + 438 -225.597573 0.205E-03 0.561528 0.132E-02 0.015383 0.338E-04 4806.4467 + 439 -225.597557 0.205E-03 0.561420 0.132E-02 0.015381 0.338E-04 4811.5835 + 440 -225.597554 0.205E-03 0.561408 0.132E-02 0.015380 0.337E-04 4818.5908 + 441 -225.597559 0.204E-03 0.561455 0.131E-02 0.015381 0.336E-04 4822.6323 + 442 -225.597568 0.204E-03 0.561495 0.131E-02 0.015383 0.336E-04 4832.9121 + 444 -225.597575 0.204E-03 0.561549 0.131E-02 0.015383 0.335E-04 4835.9180 + 445 -225.597562 0.204E-03 0.561467 0.131E-02 0.015381 0.335E-04 4839.5915 + 446 -225.597567 0.203E-03 0.561499 0.131E-02 0.015382 0.335E-04 4844.8205 + 450 -225.597565 0.202E-03 0.561475 0.130E-02 0.015382 0.332E-04 4848.9265 + 451 -225.597572 0.202E-03 0.561511 0.130E-02 0.015383 0.332E-04 4857.8909 + 452 -225.597577 0.201E-03 0.561554 0.129E-02 0.015384 0.331E-04 4866.1711 + 454 -225.597602 0.201E-03 0.561696 0.129E-02 0.015388 0.331E-04 4872.3194 + 455 -225.597586 0.201E-03 0.561592 0.129E-02 0.015386 0.331E-04 4875.3639 + 456 -225.597605 0.202E-03 0.561731 0.130E-02 0.015388 0.332E-04 4884.8564 + 457 -225.597599 0.201E-03 0.561701 0.130E-02 0.015387 0.331E-04 4886.8057 + 459 -225.597598 0.201E-03 0.561682 0.129E-02 0.015387 0.330E-04 4892.5749 + 460 -225.597604 0.200E-03 0.561729 0.129E-02 0.015388 0.329E-04 4895.0266 + 462 -225.597588 0.200E-03 0.561639 0.129E-02 0.015385 0.328E-04 4902.3101 + 463 -225.597597 0.200E-03 0.561691 0.129E-02 0.015387 0.328E-04 4908.1539 + 466 -225.597553 0.197E-03 0.561422 0.126E-02 0.015380 0.324E-04 4913.8237 + 469 -225.597561 0.196E-03 0.561464 0.126E-02 0.015381 0.323E-04 4918.8792 + 470 -225.597567 0.196E-03 0.561501 0.126E-02 0.015382 0.323E-04 4922.0644 + 472 -225.597558 0.195E-03 0.561455 0.125E-02 0.015381 0.322E-04 4925.9366 + 473 -225.597560 0.195E-03 0.561473 0.125E-02 0.015381 0.321E-04 4929.2427 + 474 -225.597579 0.195E-03 0.561574 0.125E-02 0.015384 0.322E-04 4939.9798 + 475 -225.597594 0.195E-03 0.561673 0.125E-02 0.015386 0.322E-04 4948.9091 + 479 -225.597612 0.194E-03 0.561795 0.125E-02 0.015389 0.321E-04 4955.4092 + 481 -225.597617 0.194E-03 0.561812 0.124E-02 0.015390 0.320E-04 4966.5883 + 482 -225.597608 0.194E-03 0.561761 0.124E-02 0.015389 0.319E-04 4970.7287 + 483 -225.597604 0.193E-03 0.561748 0.124E-02 0.015388 0.319E-04 4975.7540 + 484 -225.597612 0.193E-03 0.561794 0.124E-02 0.015389 0.318E-04 4982.2995 + 485 -225.597613 0.193E-03 0.561791 0.123E-02 0.015390 0.318E-04 4988.4582 + 487 -225.597602 0.192E-03 0.561704 0.123E-02 0.015388 0.317E-04 4993.2561 + 488 -225.597603 0.192E-03 0.561710 0.123E-02 0.015388 0.316E-04 4996.7054 + 489 -225.597593 0.191E-03 0.561652 0.123E-02 0.015387 0.316E-04 5004.6527 + 490 -225.597587 0.191E-03 0.561601 0.123E-02 0.015386 0.315E-04 5010.0086 + 491 -225.597598 0.191E-03 0.561662 0.122E-02 0.015388 0.315E-04 5015.7178 + 492 -225.597602 0.191E-03 0.561689 0.122E-02 0.015389 0.315E-04 5023.0891 + 493 -225.597606 0.190E-03 0.561728 0.122E-02 0.015389 0.314E-04 5028.9152 + 494 -225.597605 0.190E-03 0.561719 0.122E-02 0.015389 0.313E-04 5031.0443 + 495 -225.597616 0.190E-03 0.561807 0.122E-02 0.015390 0.313E-04 5036.7374 + 496 -225.597613 0.190E-03 0.561783 0.122E-02 0.015390 0.312E-04 5041.9175 + 497 -225.597596 0.190E-03 0.561677 0.122E-02 0.015387 0.313E-04 5049.7362 + 501 -225.597586 0.189E-03 0.561607 0.121E-02 0.015385 0.311E-04 5056.3202 + 502 -225.597587 0.188E-03 0.561604 0.121E-02 0.015386 0.310E-04 5059.3192 + 505 -225.597575 0.186E-03 0.561512 0.119E-02 0.015384 0.308E-04 5063.2367 + 506 -225.597579 0.186E-03 0.561541 0.119E-02 0.015385 0.307E-04 5068.0493 + 508 -225.597563 0.186E-03 0.561436 0.119E-02 0.015382 0.307E-04 5072.8293 + 510 -225.597561 0.185E-03 0.561421 0.118E-02 0.015382 0.306E-04 5079.0270 + 512 -225.597564 0.185E-03 0.561422 0.118E-02 0.015383 0.306E-04 5082.4627 + 513 -225.597568 0.184E-03 0.561457 0.118E-02 0.015383 0.305E-04 5086.3474 + 516 -225.597606 0.185E-03 0.561689 0.118E-02 0.015390 0.307E-04 5090.5782 + 517 -225.597608 0.185E-03 0.561710 0.118E-02 0.015390 0.306E-04 5095.3230 + 518 -225.597611 0.185E-03 0.561716 0.118E-02 0.015391 0.306E-04 5099.4641 + 519 -225.597617 0.184E-03 0.561751 0.118E-02 0.015392 0.305E-04 5103.5612 + 520 -225.597610 0.184E-03 0.561710 0.118E-02 0.015390 0.305E-04 5112.9845 + 523 -225.597612 0.184E-03 0.561719 0.117E-02 0.015391 0.305E-04 5117.8180 + 525 -225.597615 0.184E-03 0.561735 0.117E-02 0.015392 0.304E-04 5121.5189 + 526 -225.597626 0.184E-03 0.561816 0.117E-02 0.015393 0.304E-04 5125.8436 + 528 -225.597619 0.183E-03 0.561763 0.117E-02 0.015392 0.303E-04 5130.6714 + 530 -225.597606 0.183E-03 0.561693 0.117E-02 0.015390 0.302E-04 5139.0315 + 531 -225.597604 0.182E-03 0.561686 0.117E-02 0.015389 0.302E-04 5144.9875 + 532 -225.597608 0.182E-03 0.561699 0.116E-02 0.015390 0.301E-04 5155.2206 + 536 -225.597614 0.181E-03 0.561751 0.115E-02 0.015391 0.300E-04 5157.6404 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.539236777727395E-002 + ------- + +.. >>>>> [ RES MEM : 8.970512 GB ] [ VIRT MEM : 21.007648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8323.297284 s ] [ CPU TIME: 1035887.361704 s ] <<<<< .. + +* Number of generators 5242867 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.028938 GB ] [ VIRT MEM : 21.072105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8323.424798 s ] [ CPU TIME: 1035887.489085 s ] <<<<< .. + +* Number of selectors 5242867 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8818915965785932 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.50637392 +# PT2 -0.09125006 0.00018008 +# rPT2 -0.08986679 0.00017735 +# +# E+PT2 -225.59762398 0.00018008 +# E+rPT2 -225.59624071 0.00017735 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.075188513432212E-003 + E = -225.506373919173 + Variance = 0.561817472115263 +/- 1.148335576522048E-003 + PT norm = 0.124065981547215 +/- 1.204440847825007E-004 + PT2 = -9.125005734337206E-002 +/- 1.800777616859435E-004 + rPT2 = -8.986679459007686E-002 +/- 1.773479567116891E-004 + E+PT2 = -225.597623976516 +/- 1.800777616859435E-004 + E+rPT2 = -225.596240713763 +/- 1.773479567116891E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.094619437854 + Vee = 238.807003818462 + Vecp = 0.000000000000000E+000 + T = 225.276892129007 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0978 -225.61330666 + -0.1057 -225.61299740 + -0.1144 -225.61262616 + -0.1256 -225.61250176 + -0.1439 -225.61309328 + -0.1749 -225.61290733 + -0.2182 -225.61238928 + =========== =================== + +* Number of unique alpha determinants 401187 +* Number of unique beta determinants 401208 + +.. >>>>> [ RES MEM : 7.049374 GB ] [ VIRT MEM : 19.718483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8387.217922 s ] [ CPU TIME: 1042586.892297 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 16.79355788603425 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5063739192 0.005075 0.195E-02 + 1 -225.5159560979 0.005346 0.230E-03 + 2 -225.5161507215 0.005390 0.118E-04 + 3 -225.5161816338 0.005433 0.129E-05 + 4 -225.5161853525 0.005452 0.222E-06 + 5 -225.5161859919 0.005450 0.389E-07 + 6 -225.5161861049 0.005447 0.841E-08 + 7 -225.5161861289 0.005445 0.195E-08 + 8 -225.5161861346 0.005443 0.424E-09 + 9 -225.5161861358 0.005443 0.848E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.457912 GB ] [ VIRT MEM : 33.722527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8865.425602 s ] [ CPU TIME: 1095498.484721 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.910980 GB ] [ VIRT MEM : 19.542820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8866.372516 s ] [ CPU TIME: 1095506.134987 s ] <<<<< .. + +* Energy of state 1 -225.5161861358024 +* S^2 of state 1 0.5442612040969803E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.902046 GB ] [ VIRT MEM : 19.542820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8917.676700 s ] [ CPU TIME: 1096088.799465 s ] <<<<< .. + +* Number of generators 10485743 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.514519 GB ] [ VIRT MEM : 18.662411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8920.942069 s ] [ CPU TIME: 1096300.374763 s ] <<<<< .. + +* Number of selectors 10485743 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5161861358024 + +.. >>>>> [ RES MEM : 8.107716 GB ] [ VIRT MEM : 20.367325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8926.687469 s ] [ CPU TIME: 1096923.746898 s ] <<<<< .. + +* Number of generators 10485743 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.107716 GB ] [ VIRT MEM : 20.367325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8926.919056 s ] [ CPU TIME: 1096923.978332 s ] <<<<< .. + +* Number of selectors 10485743 +* pt2_n_tasks_max 638 +* Number of tasks 11603989 +* Number of fragmented tasks 28459 +* Number of threads for PT2 128 +* Memory (Gb) 33.22953001264483 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.601956 0.261E-02 0.539324 0.174E-01 0.014144 0.380E-03 593.9247 + 4 -225.602443 0.182E-02 0.541507 0.118E-01 0.014237 0.275E-03 747.9598 + 5 -225.602464 0.138E-02 0.542906 0.905E-02 0.014206 0.209E-03 885.6330 + 6 -225.601019 0.188E-02 0.532666 0.130E-01 0.013997 0.278E-03 1032.2357 + 7 -225.602042 0.191E-02 0.538419 0.125E-01 0.014188 0.307E-03 1171.5680 + 8 -225.601168 0.186E-02 0.533301 0.119E-01 0.014034 0.306E-03 1305.8626 + 9 -225.600252 0.189E-02 0.527130 0.122E-01 0.013897 0.303E-03 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0.013521 0.280E-04 11225.9708 + 695 -225.598371 0.169E-03 0.518231 0.108E-02 0.013520 0.280E-04 11231.7674 + 700 -225.598378 0.169E-03 0.518278 0.108E-02 0.013521 0.279E-04 11251.1094 + 701 -225.598390 0.169E-03 0.518353 0.108E-02 0.013523 0.280E-04 11263.2006 + 705 -225.598388 0.168E-03 0.518356 0.107E-02 0.013522 0.278E-04 11270.9851 + 707 -225.598396 0.168E-03 0.518403 0.107E-02 0.013524 0.278E-04 11277.0922 + 709 -225.598423 0.169E-03 0.518572 0.108E-02 0.013528 0.281E-04 11294.0587 + 710 -225.598419 0.169E-03 0.518550 0.108E-02 0.013527 0.281E-04 11307.1847 + 711 -225.598425 0.169E-03 0.518593 0.108E-02 0.013528 0.280E-04 11309.5695 + 713 -225.598417 0.169E-03 0.518564 0.107E-02 0.013526 0.280E-04 11322.4811 + 715 -225.598415 0.169E-03 0.518557 0.107E-02 0.013526 0.279E-04 11324.1969 + 717 -225.598410 0.168E-03 0.518525 0.107E-02 0.013525 0.279E-04 11342.0286 + 718 -225.598408 0.168E-03 0.518517 0.107E-02 0.013525 0.278E-04 11353.5755 + 719 -225.598400 0.168E-03 0.518469 0.107E-02 0.013523 0.278E-04 11360.5093 + 720 -225.598396 0.168E-03 0.518451 0.107E-02 0.013522 0.278E-04 11368.4755 + 725 -225.598415 0.167E-03 0.518559 0.107E-02 0.013526 0.277E-04 11385.3577 + 726 -225.598417 0.167E-03 0.518569 0.106E-02 0.013526 0.277E-04 11387.5730 + 728 -225.598420 0.166E-03 0.518556 0.105E-02 0.013528 0.275E-04 11399.5842 + 730 -225.598397 0.166E-03 0.518401 0.106E-02 0.013524 0.275E-04 11403.5561 + 734 -225.598407 0.166E-03 0.518481 0.105E-02 0.013525 0.275E-04 11405.1888 + 735 -225.598418 0.166E-03 0.518551 0.106E-02 0.013527 0.275E-04 11415.0582 + 737 -225.598409 0.166E-03 0.518478 0.105E-02 0.013526 0.274E-04 11419.4207 + 738 -225.598405 0.165E-03 0.518459 0.105E-02 0.013525 0.274E-04 11431.4924 + 739 -225.598404 0.165E-03 0.518445 0.105E-02 0.013525 0.274E-04 11432.7175 + 741 -225.598419 0.165E-03 0.518534 0.105E-02 0.013527 0.274E-04 11451.0036 + 743 -225.598424 0.165E-03 0.518571 0.105E-02 0.013528 0.273E-04 11460.4948 + 744 -225.598420 0.165E-03 0.518541 0.105E-02 0.013528 0.273E-04 11462.6331 + 745 -225.598416 0.165E-03 0.518524 0.105E-02 0.013527 0.273E-04 11478.3059 + 746 -225.598411 0.165E-03 0.518492 0.105E-02 0.013526 0.273E-04 11494.8601 + 747 -225.598406 0.164E-03 0.518465 0.105E-02 0.013525 0.272E-04 11498.2885 + 748 -225.598409 0.164E-03 0.518476 0.105E-02 0.013526 0.272E-04 11518.4818 + 752 -225.598398 0.164E-03 0.518427 0.104E-02 0.013524 0.271E-04 11519.6290 + 757 -225.598397 0.163E-03 0.518406 0.104E-02 0.013524 0.270E-04 11521.6147 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.352248764154282E-002 + ------- + +.. >>>>> [ RES MEM : 9.156414 GB ] [ VIRT MEM : 21.756863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20488.295841 s ] [ CPU TIME: 2565353.233271 s ] <<<<< .. + +* Number of generators 10485743 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.895588 GB ] [ VIRT MEM : 21.496037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20488.587010 s ] [ CPU TIME: 2565353.524264 s ] <<<<< .. + +* Number of selectors 10485743 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8935513962094623 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.51618614 +# PT2 -0.08220385 0.00016272 +# rPT2 -0.08110708 0.00016055 +# +# E+PT2 -225.59838998 0.00016272 +# E+rPT2 -225.59729321 0.00016055 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.442612040969803E-003 + E = -225.516186135802 + Variance = 0.518362452885544 +/- 1.035025584954382E-003 + PT norm = 0.116286231521805 +/- 1.160620113773102E-004 + PT2 = -8.220384604381141E-002 +/- 1.627233552316691E-004 + rPT2 = -8.110707660280828E-002 +/- 1.605522888893416E-004 + E+PT2 = -225.598389981846 +/- 1.627233552316691E-004 + E+rPT2 = -225.597293212405 +/- 1.605522888893416E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.105421326717 + Vee = 238.785910121596 + Vecp = 0.000000000000000E+000 + T = 225.298975498105 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0899 -225.60703840 + -0.0978 -225.60977118 + -0.1057 -225.61084792 + -0.1144 -225.61128027 + -0.1256 -225.61160273 + -0.1439 -225.61235226 + -0.1749 -225.61247933 + =========== =================== + +* Number of unique alpha determinants 658067 +* Number of unique beta determinants 657952 + +.. >>>>> [ RES MEM : 12.331707 GB ] [ VIRT MEM : 26.011826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20701.980473 s ] [ CPU TIME: 2587801.036004 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 32.82929383218288 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5161861358 0.005443 0.195E-02 + 1 -225.5261945608 0.005526 0.239E-03 + 2 -225.5263967643 0.005563 0.118E-04 + 3 -225.5264290026 0.005591 0.121E-05 + 4 -225.5264327474 0.005606 0.236E-06 + 5 -225.5264334318 0.005603 0.444E-07 + 6 -225.5264335644 0.005600 0.106E-07 + 7 -225.5264335963 0.005598 0.289E-08 + 8 -225.5264336049 0.005597 0.672E-09 + 9 -225.5264336069 0.005596 0.151E-09 + 10 -225.5264336073 0.005596 0.316E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.224842 GB ] [ VIRT MEM : 54.199341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22652.113293 s ] [ CPU TIME: 2801361.443616 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.193535 GB ] [ VIRT MEM : 25.839947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22653.927055 s ] [ CPU TIME: 2801363.251627 s ] <<<<< .. + +* Energy of state 1 -225.5264336073338 +* S^2 of state 1 0.5595675928224620E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.185196 GB ] [ VIRT MEM : 25.840523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22763.275707 s ] [ CPU TIME: 2802360.766145 s ] <<<<< .. + +* Number of generators 20971495 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.318127 GB ] [ VIRT MEM : 24.036278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22770.882209 s ] [ CPU TIME: 2802803.509666 s ] <<<<< .. + +* Number of selectors 20971495 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5264336073338 + +.. >>>>> [ RES MEM : 14.501583 GB ] [ VIRT MEM : 27.395489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22781.037357 s ] [ CPU TIME: 2803766.483897 s ] <<<<< .. + +* Number of generators 20971495 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.501583 GB ] [ VIRT MEM : 27.395489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22781.523124 s ] [ CPU TIME: 2803766.969493 s ] <<<<< .. + +* Number of selectors 20971495 +* pt2_n_tasks_max 638 +* Number of tasks 22104900 +* Number of fragmented tasks 29014 +* Number of threads for PT2 128 +* Memory (Gb) 34.37288911137730 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.596300 0.482E-02 0.450023 0.304E-01 0.011252 0.799E-03 1158.9113 + 4 -225.595833 0.328E-02 0.448239 0.205E-01 0.011143 0.549E-03 1444.9069 + 5 -225.597322 0.295E-02 0.458740 0.191E-01 0.011361 0.477E-03 1735.7351 + 6 -225.596842 0.242E-02 0.455276 0.158E-01 0.011290 0.391E-03 2043.0488 + 7 -225.597614 0.218E-02 0.459580 0.140E-01 0.011430 0.359E-03 2302.5045 + 8 -225.597223 0.192E-02 0.457166 0.122E-01 0.011364 0.316E-03 2575.2485 + 9 -225.597452 0.170E-02 0.457742 0.108E-01 0.011422 0.283E-03 2836.7084 + 10 -225.597754 0.155E-02 0.459350 0.978E-02 0.011485 0.261E-03 2916.4012 + 11 -225.598570 0.163E-02 0.464563 0.103E-01 0.011618 0.271E-03 3011.8475 + 12 -225.598680 0.148E-02 0.465530 0.941E-02 0.011633 0.248E-03 3209.2543 + 13 -225.598681 0.136E-02 0.465738 0.864E-02 0.011628 0.227E-03 3327.0705 + 14 -225.598950 0.129E-02 0.468013 0.831E-02 0.011654 0.212E-03 3545.3607 + 15 -225.598867 0.120E-02 0.467608 0.774E-02 0.011638 0.198E-03 3730.7975 + 16 -225.598844 0.112E-02 0.467261 0.724E-02 0.011638 0.185E-03 3733.3245 + 17 -225.598939 0.106E-02 0.468500 0.691E-02 0.011640 0.174E-03 3825.1466 + 18 -225.598945 0.998E-03 0.468983 0.651E-02 0.011630 0.165E-03 3994.2228 + 19 -225.598892 0.945E-03 0.468914 0.615E-02 0.011615 0.157E-03 4198.0374 + 20 -225.599276 0.976E-03 0.471274 0.631E-02 0.011676 0.161E-03 4434.8606 + 21 -225.599544 0.970E-03 0.472811 0.621E-02 0.011724 0.161E-03 4460.8756 + 22 -225.599215 0.983E-03 0.470883 0.623E-02 0.011668 0.164E-03 4599.2271 + 23 -225.599139 0.942E-03 0.470383 0.597E-02 0.011656 0.157E-03 4670.4384 + 24 -225.599246 0.908E-03 0.471348 0.580E-02 0.011667 0.151E-03 4763.6299 + 25 -225.599083 0.886E-03 0.470474 0.563E-02 0.011635 0.148E-03 4829.7101 + 26 -225.598971 0.858E-03 0.470026 0.542E-02 0.011611 0.144E-03 4882.6034 + 27 -225.598778 0.846E-03 0.468438 0.545E-02 0.011588 0.140E-03 5102.2476 + 28 -225.598918 0.827E-03 0.469039 0.528E-02 0.011618 0.138E-03 5320.7922 + 29 -225.598993 0.801E-03 0.469985 0.519E-02 0.011619 0.133E-03 5513.8625 + 30 -225.599284 0.828E-03 0.471602 0.527E-02 0.011672 0.139E-03 5706.4984 + 31 -225.599197 0.804E-03 0.471032 0.510E-02 0.011657 0.135E-03 5758.2301 + 32 -225.599356 0.794E-03 0.472020 0.504E-02 0.011682 0.133E-03 5941.6550 + 33 -225.599452 0.776E-03 0.472490 0.491E-02 0.011700 0.131E-03 6037.9433 + 34 -225.599276 0.771E-03 0.471396 0.488E-02 0.011671 0.130E-03 6231.5658 + 35 -225.599279 0.748E-03 0.471370 0.474E-02 0.011672 0.126E-03 6296.6368 + 36 -225.599288 0.727E-03 0.471551 0.461E-02 0.011669 0.122E-03 6400.6516 + 37 -225.599376 0.713E-03 0.471797 0.451E-02 0.011692 0.120E-03 6455.7653 + 38 -225.599280 0.700E-03 0.471188 0.443E-02 0.011676 0.118E-03 6515.3609 + 39 -225.599242 0.683E-03 0.470968 0.432E-02 0.011669 0.115E-03 6585.8077 + 40 -225.599241 0.666E-03 0.470754 0.421E-02 0.011674 0.113E-03 6680.7719 + 41 -225.599513 0.704E-03 0.472695 0.455E-02 0.011712 0.116E-03 6846.1274 + 42 -225.599482 0.690E-03 0.472480 0.447E-02 0.011707 0.114E-03 7000.3195 + 43 -225.599608 0.686E-03 0.473281 0.443E-02 0.011728 0.113E-03 7173.4318 + 44 -225.599564 0.671E-03 0.472783 0.436E-02 0.011727 0.111E-03 7218.6714 + 45 -225.599586 0.657E-03 0.472875 0.426E-02 0.011731 0.108E-03 7290.7595 + 46 -225.599544 0.649E-03 0.472615 0.422E-02 0.011724 0.107E-03 7326.9982 + 47 -225.599497 0.636E-03 0.472354 0.413E-02 0.011715 0.105E-03 7502.5109 + 48 -225.599406 0.630E-03 0.471610 0.412E-02 0.011704 0.103E-03 7557.6680 + 49 -225.599540 0.628E-03 0.472567 0.412E-02 0.011723 0.102E-03 7657.7755 + 50 -225.599664 0.628E-03 0.473370 0.411E-02 0.011744 0.102E-03 7778.0232 + 51 -225.599826 0.636E-03 0.474505 0.419E-02 0.011767 0.103E-03 7854.3807 + 52 -225.599795 0.625E-03 0.474326 0.410E-02 0.011761 0.102E-03 7915.2438 + 53 -225.599748 0.614E-03 0.474028 0.403E-02 0.011753 0.100E-03 7951.2292 + 54 -225.599793 0.605E-03 0.474444 0.398E-02 0.011758 0.982E-04 8053.0835 + 55 -225.599755 0.595E-03 0.474282 0.391E-02 0.011749 0.968E-04 8076.1317 + 56 -225.599804 0.582E-03 0.474741 0.384E-02 0.011752 0.946E-04 8113.6886 + 57 -225.599861 0.575E-03 0.475083 0.378E-02 0.011761 0.933E-04 8129.2114 + 58 -225.599839 0.565E-03 0.474944 0.372E-02 0.011757 0.918E-04 8203.1229 + 60 -225.599935 0.569E-03 0.475493 0.373E-02 0.011774 0.924E-04 8255.1496 + 61 -225.600000 0.563E-03 0.475861 0.369E-02 0.011786 0.916E-04 8316.2833 + 62 -225.599963 0.555E-03 0.475565 0.364E-02 0.011781 0.903E-04 8351.0993 + 63 -225.599929 0.547E-03 0.475361 0.359E-02 0.011775 0.889E-04 8463.0149 + 64 -225.599897 0.539E-03 0.475005 0.355E-02 0.011775 0.875E-04 8471.4960 + 65 -225.599847 0.533E-03 0.474685 0.351E-02 0.011766 0.866E-04 8517.5040 + 67 -225.599843 0.518E-03 0.474516 0.340E-02 0.011769 0.842E-04 8584.6121 + 68 -225.599789 0.513E-03 0.474222 0.337E-02 0.011759 0.835E-04 8612.6191 + 69 -225.599823 0.506E-03 0.474372 0.332E-02 0.011766 0.826E-04 8707.8746 + 70 -225.599912 0.507E-03 0.474816 0.330E-02 0.011784 0.833E-04 8725.1581 + 71 -225.599915 0.497E-03 0.474788 0.325E-02 0.011786 0.812E-04 8827.3524 + 72 -225.599902 0.490E-03 0.474650 0.321E-02 0.011785 0.801E-04 8829.5325 + 73 -225.599892 0.483E-03 0.474572 0.317E-02 0.011784 0.790E-04 8882.6829 + 74 -225.600025 0.495E-03 0.475513 0.326E-02 0.011803 0.803E-04 9009.9755 + 75 -225.599979 0.491E-03 0.475138 0.324E-02 0.011797 0.794E-04 9038.3314 + 76 -225.600149 0.513E-03 0.476181 0.337E-02 0.011826 0.834E-04 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0.474839 0.994E-03 0.011742 0.249E-04 24843.9728 + 1072 -225.599774 0.153E-03 0.474867 0.991E-03 0.011743 0.248E-04 24866.1684 + 1074 -225.599778 0.153E-03 0.474890 0.990E-03 0.011743 0.248E-04 24884.9346 + 1076 -225.599775 0.153E-03 0.474875 0.988E-03 0.011743 0.247E-04 24900.2953 + 1077 -225.599775 0.152E-03 0.474866 0.987E-03 0.011743 0.247E-04 24909.5458 + 1078 -225.599776 0.152E-03 0.474878 0.986E-03 0.011743 0.247E-04 24930.7111 + 1080 -225.599777 0.153E-03 0.474881 0.987E-03 0.011743 0.247E-04 24948.9449 + 1081 -225.599778 0.152E-03 0.474881 0.986E-03 0.011743 0.247E-04 24951.2215 + 1085 -225.599776 0.152E-03 0.474862 0.984E-03 0.011743 0.246E-04 24969.6096 + 1088 -225.599776 0.152E-03 0.474854 0.981E-03 0.011743 0.246E-04 24985.3153 + 1089 -225.599778 0.152E-03 0.474872 0.980E-03 0.011744 0.246E-04 24994.7349 + 1090 -225.599781 0.151E-03 0.474880 0.980E-03 0.011745 0.245E-04 25007.7831 + 1091 -225.599778 0.151E-03 0.474859 0.979E-03 0.011744 0.245E-04 25024.5775 + 1092 -225.599768 0.151E-03 0.474825 0.974E-03 0.011742 0.244E-04 25032.9778 + 1093 -225.599768 0.151E-03 0.474822 0.973E-03 0.011742 0.244E-04 25034.3830 + 1096 -225.599769 0.150E-03 0.474830 0.971E-03 0.011742 0.243E-04 25056.5939 + 1097 -225.599766 0.150E-03 0.474809 0.971E-03 0.011742 0.243E-04 25070.1225 + 1101 -225.599766 0.150E-03 0.474815 0.968E-03 0.011741 0.243E-04 25081.3057 + 1103 -225.599768 0.149E-03 0.474825 0.967E-03 0.011742 0.242E-04 25107.7772 + 1106 -225.599771 0.149E-03 0.474854 0.965E-03 0.011742 0.242E-04 25110.4221 + 1107 -225.599773 0.149E-03 0.474870 0.964E-03 0.011742 0.241E-04 25119.2301 + 1110 -225.599765 0.149E-03 0.474820 0.962E-03 0.011741 0.241E-04 25162.9684 + 1112 -225.599758 0.149E-03 0.474780 0.961E-03 0.011740 0.241E-04 25170.0991 + 1116 -225.599762 0.148E-03 0.474797 0.958E-03 0.011740 0.240E-04 25177.9128 + 1117 -225.599759 0.148E-03 0.474783 0.957E-03 0.011740 0.240E-04 25193.3131 + 1118 -225.599761 0.148E-03 0.474798 0.956E-03 0.011740 0.240E-04 25204.8298 + 1120 -225.599752 0.148E-03 0.474732 0.956E-03 0.011739 0.239E-04 25230.7374 + 1122 -225.599752 0.148E-03 0.474730 0.955E-03 0.011739 0.239E-04 25237.8822 + 1123 -225.599750 0.148E-03 0.474716 0.954E-03 0.011739 0.239E-04 25257.0515 + 1126 -225.599743 0.147E-03 0.474671 0.952E-03 0.011738 0.239E-04 25264.1501 + 1127 -225.599741 0.147E-03 0.474652 0.952E-03 0.011737 0.238E-04 25294.2784 + 1130 -225.599738 0.147E-03 0.474635 0.951E-03 0.011737 0.238E-04 25315.9715 + 1132 -225.599743 0.147E-03 0.474664 0.950E-03 0.011738 0.238E-04 25330.9362 + 1134 -225.599742 0.147E-03 0.474660 0.949E-03 0.011737 0.238E-04 25333.6753 + 1138 -225.599748 0.146E-03 0.474722 0.947E-03 0.011738 0.237E-04 25348.9588 + 1139 -225.599742 0.146E-03 0.474689 0.947E-03 0.011737 0.237E-04 25390.0755 + 1147 -225.599740 0.146E-03 0.474677 0.947E-03 0.011737 0.237E-04 25393.5309 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.173637599414094E-002 + ------- + +.. >>>>> [ RES MEM : 17.716648 GB ] [ VIRT MEM : 31.517437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48256.081553 s ] [ CPU TIME: 6037678.581872 s ] <<<<< .. + +* Number of generators 20971495 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.716648 GB ] [ VIRT MEM : 31.517437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48256.570574 s ] [ CPU TIME: 6037679.070702 s ] <<<<< .. + +* Number of selectors 20971495 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9051058162008282 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.52643361 +# PT2 -0.07330506 0.00014618 +# rPT2 -0.07245471 0.00014449 +# +# E+PT2 -225.59973867 0.00014618 +# E+rPT2 -225.59888832 0.00014449 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 5.595675928224620E-003 + E = -225.526433607334 + Variance = 0.474664474694359 +/- 9.459832142020202E-004 + PT norm = 0.108334555863496 +/- 1.092766201703111E-004 + PT2 = -7.330506399235798E-002 +/- 1.461832605617099E-004 + rPT2 = -7.245470829328222E-002 +/- 1.444875009244073E-004 + E+PT2 = -225.599738671326 +/- 1.461832605617099E-004 + E+rPT2 = -225.598888315627 +/- 1.444875009244073E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.118046040738 + Vee = 238.764841367102 + Vecp = 0.000000000000000E+000 + T = 225.322421495090 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0811 -225.61224567 + -0.0899 -225.60980694 + -0.0978 -225.61037128 + -0.1057 -225.61085957 + -0.1144 -225.61114070 + -0.1256 -225.61140248 + -0.1439 -225.61202837 + =========== =================== + +* Number of unique alpha determinants 1101355 +* Number of unique beta determinants 1101566 + +.. >>>>> [ RES MEM : 23.422523 GB ] [ VIRT MEM : 38.929760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49066.530149 s ] [ CPU TIME: 6122875.899247 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 64.53219082579017 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5264336073 0.005596 0.193E-02 + 1 -225.5367551115 0.005454 0.238E-03 + 2 -225.5369593470 0.005481 0.127E-04 + 3 -225.5369918029 0.005498 0.147E-05 + 4 -225.5369961957 0.005510 0.298E-06 + 5 -225.5369971006 0.005507 0.615E-07 + 6 -225.5369972857 0.005502 0.148E-07 + 7 -225.5369973306 0.005501 0.403E-08 + 8 -225.5369973426 0.005501 0.985E-09 + 9 -225.5369973458 0.005500 0.241E-09 + 10 -225.5369973465 0.005500 0.572E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.191536 GB ] [ VIRT MEM : 95.304775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55974.164275 s ] [ CPU TIME: 6861840.285818 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.128979 GB ] [ VIRT MEM : 38.586006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55977.843115 s ] [ CPU TIME: 6861843.953425 s ] <<<<< .. + +* Energy of state 1 -225.5369973465107 +* S^2 of state 1 0.5500085267661320E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.120640 GB ] [ VIRT MEM : 38.586006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56216.955740 s ] [ CPU TIME: 6863683.191141 s ] <<<<< .. + +* Number of generators 41942986 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.633610 GB ] [ VIRT MEM : 35.342621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56230.625952 s ] [ CPU TIME: 6864205.379113 s ] <<<<< .. + +* Number of selectors 41942986 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5369973465107 + +.. >>>>> [ RES MEM : 27.976692 GB ] [ VIRT MEM : 42.053566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56253.577000 s ] [ CPU TIME: 6866361.539740 s ] <<<<< .. + +* Number of generators 41942986 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 27.976692 GB ] [ VIRT MEM : 42.053566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56254.507797 s ] [ CPU TIME: 6866362.470281 s ] <<<<< .. + +* Number of selectors 41942986 +* pt2_n_tasks_max 638 +* Number of tasks 43094432 +* Number of fragmented tasks 29638 +* Number of threads for PT2 128 +* Memory (Gb) 36.65960685990751 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.597916 0.216E-02 0.409100 0.150E-01 0.009410 0.323E-03 2247.6221 + 4 -225.600836 0.351E-02 0.430290 0.253E-01 0.009837 0.516E-03 2840.9455 + 5 -225.598701 0.349E-02 0.415431 0.248E-01 0.009526 0.513E-03 3369.6806 + 6 -225.599493 0.293E-02 0.419373 0.204E-01 0.009682 0.445E-03 3932.3743 + 7 -225.600011 0.252E-02 0.422866 0.175E-01 0.009762 0.382E-03 4444.7326 + 8 -225.600727 0.229E-02 0.427587 0.158E-01 0.009877 0.350E-03 5005.6433 + 9 -225.601085 0.205E-02 0.429882 0.141E-01 0.009927 0.312E-03 5545.4915 + 10 -225.601856 0.199E-02 0.434345 0.134E-01 0.010062 0.310E-03 5720.5588 + 11 -225.602128 0.181E-02 0.435942 0.122E-01 0.010103 0.283E-03 5895.3199 + 12 -225.602042 0.165E-02 0.434598 0.112E-01 0.010105 0.258E-03 6296.8639 + 13 -225.601998 0.152E-02 0.433580 0.103E-01 0.010116 0.237E-03 6541.4468 + 14 -225.602490 0.149E-02 0.436707 0.100E-01 0.010191 0.232E-03 6990.5252 + 15 -225.602415 0.139E-02 0.436152 0.935E-02 0.010179 0.216E-03 7313.9475 + 17 -225.603218 0.136E-02 0.441214 0.910E-02 0.010307 0.212E-03 7484.2832 + 18 -225.603048 0.129E-02 0.440101 0.864E-02 0.010281 0.201E-03 7797.8723 + 19 -225.602872 0.123E-02 0.439180 0.820E-02 0.010249 0.192E-03 8207.4134 + 20 -225.602816 0.117E-02 0.438750 0.779E-02 0.010240 0.182E-03 8688.1126 + 21 -225.602478 0.116E-02 0.436696 0.769E-02 0.010185 0.182E-03 8734.1972 + 22 -225.602782 0.114E-02 0.439038 0.764E-02 0.010225 0.178E-03 8962.6809 + 23 -225.602709 0.109E-02 0.438868 0.730E-02 0.010206 0.171E-03 9159.4372 + 24 -225.602579 0.105E-02 0.438114 0.703E-02 0.010183 0.165E-03 9412.5951 + 25 -225.602214 0.108E-02 0.435709 0.716E-02 0.010126 0.169E-03 9593.1896 + 26 -225.602451 0.106E-02 0.437132 0.703E-02 0.010165 0.167E-03 9670.1782 + 27 -225.602358 0.102E-02 0.436687 0.677E-02 0.010149 0.161E-03 10108.0208 + 28 -225.601939 0.107E-02 0.433919 0.710E-02 0.010083 0.169E-03 10521.6033 + 29 -225.601686 0.107E-02 0.432081 0.710E-02 0.010045 0.167E-03 10914.2706 + 30 -225.601479 0.105E-02 0.430552 0.703E-02 0.010017 0.164E-03 11321.9444 + 31 -225.601618 0.103E-02 0.431668 0.689E-02 0.010035 0.160E-03 11382.8308 + 32 -225.601701 0.997E-03 0.432111 0.668E-02 0.010050 0.155E-03 11738.2942 + 33 -225.601751 0.967E-03 0.432304 0.648E-02 0.010061 0.151E-03 11919.4528 + 34 -225.601725 0.939E-03 0.432436 0.628E-02 0.010050 0.147E-03 12310.5288 + 35 -225.601837 0.914E-03 0.433046 0.610E-02 0.010069 0.143E-03 12458.0895 + 36 -225.601774 0.890E-03 0.432447 0.596E-02 0.010064 0.139E-03 12637.8794 + 37 -225.601698 0.869E-03 0.431672 0.585E-02 0.010058 0.135E-03 12700.4275 + 38 -225.601589 0.852E-03 0.431107 0.571E-02 0.010038 0.133E-03 12808.8535 + 39 -225.601543 0.831E-03 0.430807 0.557E-02 0.010030 0.130E-03 12968.5808 + 40 -225.601672 0.820E-03 0.431912 0.554E-02 0.010046 0.128E-03 13162.6974 + 41 -225.601524 0.814E-03 0.430905 0.550E-02 0.010023 0.126E-03 13484.2959 + 42 -225.601858 0.861E-03 0.433049 0.577E-02 0.010076 0.134E-03 13821.3125 + 43 -225.602123 0.882E-03 0.434910 0.594E-02 0.010116 0.137E-03 14204.4581 + 44 -225.602228 0.868E-03 0.435559 0.584E-02 0.010132 0.135E-03 14230.3455 + 45 -225.602401 0.866E-03 0.436711 0.582E-02 0.010159 0.134E-03 14384.2305 + 46 -225.602253 0.856E-03 0.435653 0.577E-02 0.010139 0.132E-03 14451.8668 + 47 -225.602299 0.839E-03 0.435780 0.565E-02 0.010150 0.130E-03 14779.0577 + 48 -225.602237 0.824E-03 0.435357 0.555E-02 0.010140 0.128E-03 14902.7592 + 49 -225.602249 0.806E-03 0.435357 0.544E-02 0.010143 0.125E-03 15024.1908 + 50 -225.602507 0.831E-03 0.437010 0.558E-02 0.010184 0.129E-03 15237.5386 + 51 -225.602422 0.819E-03 0.436510 0.549E-02 0.010170 0.127E-03 15371.9120 + 52 -225.602491 0.807E-03 0.437182 0.542E-02 0.010175 0.125E-03 15565.6703 + 53 -225.602580 0.796E-03 0.437706 0.534E-02 0.010191 0.123E-03 15615.1731 + 54 -225.602423 0.797E-03 0.436548 0.537E-02 0.010170 0.123E-03 15780.6312 + 55 -225.602468 0.784E-03 0.436949 0.529E-02 0.010173 0.121E-03 15938.8457 + 56 -225.602462 0.769E-03 0.436991 0.519E-02 0.010170 0.119E-03 15981.1166 + 57 -225.602299 0.773E-03 0.435902 0.522E-02 0.010145 0.119E-03 15985.7581 + 58 -225.602181 0.768E-03 0.435124 0.517E-02 0.010128 0.118E-03 16162.7297 + 59 -225.602135 0.756E-03 0.434653 0.510E-02 0.010124 0.116E-03 16170.2864 + 60 -225.602168 0.744E-03 0.434879 0.502E-02 0.010130 0.115E-03 16282.1945 + 61 -225.602024 0.746E-03 0.433837 0.505E-02 0.010109 0.115E-03 16389.9459 + 62 -225.601974 0.735E-03 0.433428 0.498E-02 0.010103 0.113E-03 16513.1664 + 63 -225.602057 0.728E-03 0.433870 0.492E-02 0.010119 0.112E-03 16714.2866 + 64 -225.602077 0.717E-03 0.434092 0.485E-02 0.010120 0.110E-03 16727.8039 + 65 -225.602038 0.707E-03 0.433859 0.478E-02 0.010114 0.109E-03 16810.9820 + 66 -225.602227 0.721E-03 0.435285 0.492E-02 0.010139 0.110E-03 16852.4448 + 67 -225.602201 0.710E-03 0.435088 0.485E-02 0.010135 0.108E-03 16955.2840 + 68 -225.602326 0.711E-03 0.435870 0.484E-02 0.010155 0.109E-03 17091.1725 + 69 -225.602218 0.709E-03 0.435149 0.483E-02 0.010138 0.108E-03 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-225.601198 0.332E-03 0.428374 0.229E-02 0.009977 0.504E-04 29097.4007 + 256 -225.601245 0.334E-03 0.428634 0.230E-02 0.009985 0.509E-04 29123.2588 + 257 -225.601244 0.333E-03 0.428595 0.229E-02 0.009986 0.507E-04 29180.1885 + 258 -225.601264 0.332E-03 0.428718 0.228E-02 0.009989 0.506E-04 29254.2814 + 259 -225.601249 0.331E-03 0.428610 0.228E-02 0.009987 0.505E-04 29304.7773 diff --git a/output/imidazole.nofci2.out b/output/imidazole.nofci2.out new file mode 100644 index 0000000..7e34bdd --- /dev/null +++ b/output/imidazole.nofci2.out @@ -0,0 +1,2027 @@ +Master : irene4519 +Slaves : irene4522,irene4529,irene4536,irene4537,irene4532,irene4530,irene4533,irene4538,irene4534,irene4524,irene4526,irene4520,irene4527,irene4523,irene4528,irene4531,irene4525,irene4521,irene4539 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform imidazole + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:50:12 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : imidazole + + +Task server running : tcp://10.131.2.198:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.029313 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016247 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047967 s ] [ CPU TIME: 0.727410 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016445 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092528 s ] [ CPU TIME: 6.389802 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016445 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096269 s ] [ CPU TIME: 6.865567 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016445 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098323 s ] [ CPU TIME: 7.126593 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016632 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102782 s ] [ CPU TIME: 7.686960 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016632 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103614 s ] [ CPU TIME: 7.792828 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016632 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104399 s ] [ CPU TIME: 7.891928 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016750 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114119 s ] [ CPU TIME: 9.092359 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118711 s ] [ CPU TIME: 9.657665 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123525 s ] [ CPU TIME: 10.211087 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126418 s ] [ CPU TIME: 10.578667 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129623 s ] [ CPU TIME: 10.979752 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193209 s ] [ CPU TIME: 15.126835 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196230 s ] [ CPU TIME: 15.388848 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263569 s ] [ CPU TIME: 23.927324 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.273944 s ] [ CPU TIME: 25.244942 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019745 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.283467 s ] [ CPU TIME: 26.455723 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0026 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5517294 + cpu time : 249.890918000000 s + wall time : 2.22791886329651 s ( x 112.163383557987 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.109924 GB ] [ VIRT MEM : 8.891335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.329836 s ] [ CPU TIME: 257.497356 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.625580 GB ] [ VIRT MEM : 11.244293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.393849 s ] [ CPU TIME: 263.976363 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.625580 GB ] [ VIRT MEM : 11.244293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.394844 s ] [ CPU TIME: 264.106328 s ] <<<<< .. + + 22.10526 % in 2.14483499526978 s 28.5075111389160 MB + Molecular integrals provided: + Size of MO map 72.0814247131348 MB + Number of MO integrals: 4410453 + cpu time : 260.475099000000 s + wall time : 2.66239213943481 s ( x 97.8349864927467 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.318508 GB ] [ VIRT MEM : 9.163094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.222874 s ] [ CPU TIME: 541.976803 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.318508 GB ] [ VIRT MEM : 9.163094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.224177 s ] [ CPU TIME: 541.977295 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.318508 GB ] [ VIRT MEM : 9.163094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.229475 s ] [ CPU TIME: 541.978309 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.318508 GB ] [ VIRT MEM : 9.163094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.230173 s ] [ CPU TIME: 541.978558 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 2.828705 GB ] [ VIRT MEM : 11.913101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.722939 s ] [ CPU TIME: 2211.030106 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.453644 GB ] [ VIRT MEM : 12.600609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.950286 s ] [ CPU TIME: 2633.603976 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.453644 GB ] [ VIRT MEM : 12.600609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.956274 s ] [ CPU TIME: 2633.604258 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.453644 GB ] [ VIRT MEM : 12.600609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.957172 s ] [ CPU TIME: 2633.604501 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1101355 +* Number of unique beta determinants 1101566 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.279747 GB ] [ VIRT MEM : 24.442886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.773918 s ] [ CPU TIME: 4017.438466 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.279747 GB ] [ VIRT MEM : 24.442886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.777627 s ] [ CPU TIME: 4017.772585 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.279747 GB ] [ VIRT MEM : 24.442886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.781368 s ] [ CPU TIME: 4018.106341 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.287560 GB ] [ VIRT MEM : 24.503017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.862987 s ] [ CPU TIME: 4028.391825 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.287704 GB ] [ VIRT MEM : 24.503017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.934460 s ] [ CPU TIME: 4037.513689 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.287704 GB ] [ VIRT MEM : 24.503017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.942347 s ] [ CPU TIME: 4038.516258 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 10.290604 GB ] [ VIRT MEM : 24.503017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.985558 s ] [ CPU TIME: 4044.046088 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 12.403210 GB ] [ VIRT MEM : 25.853168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.256763 s ] [ CPU TIME: 39652.622687 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.403210 GB ] [ VIRT MEM : 25.853168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.256929 s ] [ CPU TIME: 39652.622826 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043495712126 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 12.403210 GB ] [ VIRT MEM : 25.853168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.259812 s ] [ CPU TIME: 39652.623106 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 14.747055 GB ] [ VIRT MEM : 28.431313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 574.786505 s ] [ CPU TIME: 39724.777221 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.747173 GB ] [ VIRT MEM : 28.431313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 576.046259 s ] [ CPU TIME: 39776.928198 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.108779 s ] [ CPU TIME: 39976.444837 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.112847 s ] [ CPU TIME: 39976.445170 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.140855 s ] [ CPU TIME: 39976.445421 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.144821 s ] [ CPU TIME: 39976.445661 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.184978 s ] [ CPU TIME: 39976.445960 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.186372 s ] [ CPU TIME: 39976.446235 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.188238 s ] [ CPU TIME: 39976.446512 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980846 GB ] [ VIRT MEM : 29.806316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.343934 s ] [ CPU TIME: 39976.446895 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.245209 GB ] [ VIRT MEM : 28.393936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.461988 s ] [ CPU TIME: 39982.778135 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.495152 GB ] [ VIRT MEM : 29.768940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.804763 s ] [ CPU TIME: 40007.047311 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.128356 s ] [ CPU TIME: 40048.437625 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.149978 s ] [ CPU TIME: 40051.188224 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.169946 s ] [ CPU TIME: 40053.724122 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.181819 s ] [ CPU TIME: 40055.233191 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.807533 GB ] [ VIRT MEM : 30.112694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 580.182112 s ] [ CPU TIME: 40055.270445 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 64.53219082579017 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5369973465 0.005500 0.633E-10 + 1 -225.5369973466 0.005500 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.483170 GB ] [ VIRT MEM : 87.983051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1296.595581 s ] [ CPU TIME: 110795.412642 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.295612 GB ] [ VIRT MEM : 31.264282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1297.845995 s ] [ CPU TIME: 110796.660241 s ] <<<<< .. + +* Energy of state 1 -225.5369973466422 +* S^2 of state 1 0.5500053716501027E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 15.725368 GB ] [ VIRT MEM : 29.546505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1547.721956 s ] [ CPU TIME: 112890.626370 s ] <<<<< .. + +* Number of generators 41942987 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.444187 GB ] [ VIRT MEM : 31.437141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1549.113668 s ] [ CPU TIME: 112898.448951 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.762585 GB ] [ VIRT MEM : 31.780895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1549.435097 s ] [ CPU TIME: 112939.568194 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.762585 GB ] [ VIRT MEM : 31.780895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1549.436115 s ] [ CPU TIME: 112939.701716 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.417561 GB ] [ VIRT MEM : 27.475330 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1560.835013 s ] [ CPU TIME: 113372.400688 s ] <<<<< .. + +* Number of selectors 41942987 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.049988 GB ] [ VIRT MEM : 33.287857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.367230 s ] [ CPU TIME: 113399.344573 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5369973466422 + +.. >>>>> [ RES MEM : 24.968361 GB ] [ VIRT MEM : 37.510365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1582.102397 s ] [ CPU TIME: 115473.650725 s ] <<<<< .. + +* Number of generators 41942987 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 24.968361 GB ] [ VIRT MEM : 37.510365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1582.996073 s ] [ CPU TIME: 115474.544175 s ] <<<<< .. + +* Number of selectors 41942987 +* pt2_n_tasks_max 638 +* Number of tasks 43094433 +* Number of fragmented tasks 29638 +* Number of threads for PT2 128 +* Memory (Gb) 36.65960689444095 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 45.272720 GB ] [ VIRT MEM : 68.914333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1688.341587 s ] [ CPU TIME: 117047.769451 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 66.871716 GB ] [ VIRT MEM : 82.654858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1705.401303 s ] [ CPU TIME: 118600.126078 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 66.874695 GB ] [ VIRT MEM : 82.670483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1705.405978 s ] [ CPU TIME: 118600.267238 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 66.879597 GB ] [ VIRT MEM : 82.670483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1705.413853 s ] [ CPU TIME: 118600.503770 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 66.879936 GB ] [ VIRT MEM : 82.670483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1705.414518 s ] [ CPU TIME: 118600.524000 s ] <<<<< .. + + 3 -225.605718 0.306E-02 0.464330 0.161E-01 0.010532 0.564E-03 1106.1486 + 4 -225.604133 0.269E-02 0.452310 0.170E-01 0.010332 0.437E-03 1401.6749 + 5 -225.602497 0.267E-02 0.441459 0.172E-01 0.010079 0.426E-03 1618.6588 + 6 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26448.4241 + 1492 -225.601074 0.133E-03 0.427074 0.880E-03 0.009971 0.212E-04 26456.2127 + 1493 -225.601077 0.133E-03 0.427090 0.879E-03 0.009971 0.211E-04 26476.6622 + 1495 -225.601081 0.133E-03 0.427116 0.880E-03 0.009972 0.212E-04 26479.0674 + 1496 -225.601083 0.133E-03 0.427130 0.879E-03 0.009972 0.212E-04 26482.7523 + 1497 -225.601082 0.133E-03 0.427131 0.879E-03 0.009972 0.211E-04 26493.6193 + 1502 -225.601091 0.133E-03 0.427186 0.876E-03 0.009973 0.211E-04 26527.5225 + 1504 -225.601094 0.133E-03 0.427200 0.875E-03 0.009974 0.211E-04 26536.8042 + 1507 -225.601104 0.133E-03 0.427260 0.875E-03 0.009975 0.211E-04 26553.0453 + 1514 -225.601108 0.132E-03 0.427284 0.873E-03 0.009976 0.210E-04 26573.3457 + 1518 -225.601104 0.132E-03 0.427257 0.872E-03 0.009976 0.210E-04 26582.0739 + 1520 -225.601104 0.132E-03 0.427255 0.872E-03 0.009976 0.210E-04 26592.8834 + 1523 -225.601099 0.132E-03 0.427219 0.871E-03 0.009975 0.210E-04 26610.2241 + 1525 -225.601097 0.132E-03 0.427199 0.870E-03 0.009975 0.209E-04 26622.8639 + 1526 -225.601103 0.132E-03 0.427237 0.871E-03 0.009976 0.210E-04 26634.8945 + 1527 -225.601099 0.132E-03 0.427215 0.870E-03 0.009975 0.209E-04 26651.1017 + 1528 -225.601097 0.132E-03 0.427201 0.870E-03 0.009975 0.209E-04 26658.8898 + 1534 -225.601101 0.131E-03 0.427241 0.868E-03 0.009975 0.209E-04 26707.4261 + 1538 -225.601105 0.131E-03 0.427264 0.866E-03 0.009976 0.208E-04 26720.7511 + 1543 -225.601096 0.131E-03 0.427207 0.865E-03 0.009974 0.208E-04 26738.6930 + 1545 -225.601093 0.131E-03 0.427184 0.864E-03 0.009974 0.208E-04 26747.7717 + 1546 -225.601094 0.131E-03 0.427187 0.864E-03 0.009974 0.208E-04 26759.4928 + 1552 -225.601091 0.131E-03 0.427160 0.861E-03 0.009974 0.207E-04 26777.1265 + 1553 -225.601092 0.130E-03 0.427166 0.861E-03 0.009974 0.207E-04 26802.2167 + 1556 -225.601091 0.130E-03 0.427165 0.859E-03 0.009974 0.207E-04 26805.9460 + 1558 -225.601092 0.130E-03 0.427170 0.858E-03 0.009974 0.207E-04 26813.6259 + 1562 -225.601086 0.130E-03 0.427131 0.857E-03 0.009973 0.206E-04 26820.7797 + 1563 -225.601084 0.130E-03 0.427113 0.856E-03 0.009973 0.206E-04 26824.9763 + 1572 -225.601083 0.130E-03 0.427117 0.856E-03 0.009972 0.205E-04 26855.0233 + 1573 -225.601082 0.130E-03 0.427107 0.856E-03 0.009972 0.205E-04 26857.3106 + 1574 -225.601083 0.129E-03 0.427117 0.855E-03 0.009972 0.205E-04 26883.9348 + 1581 -225.601067 0.129E-03 0.427012 0.853E-03 0.009970 0.205E-04 26905.7493 + 1584 -225.601058 0.129E-03 0.426956 0.852E-03 0.009968 0.204E-04 26923.4385 + 1592 -225.601061 0.129E-03 0.426975 0.849E-03 0.009969 0.204E-04 26941.2726 + 1598 -225.601062 0.129E-03 0.426983 0.851E-03 0.009969 0.204E-04 26972.5005 + 1601 -225.601058 0.129E-03 0.426949 0.850E-03 0.009969 0.204E-04 26980.3450 + 1604 -225.601058 0.128E-03 0.426952 0.849E-03 0.009968 0.204E-04 26983.6705 + 1611 -225.601056 0.128E-03 0.426924 0.846E-03 0.009969 0.203E-04 27022.0913 + 1612 -225.601058 0.128E-03 0.426939 0.845E-03 0.009969 0.203E-04 27111.7223 + 1635 -225.601064 0.127E-03 0.426954 0.838E-03 0.009970 0.201E-04 27120.9575 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.969756358770914E-003 + ------- + +.. >>>>> [ RES MEM : 25.886879 GB ] [ VIRT MEM : 39.941902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.906431 s ] [ CPU TIME: 3588456.493127 s ] <<<<< .. + +* Number of generators 41942987 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.886879 GB ] [ VIRT MEM : 39.941902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29015.826039 s ] [ CPU TIME: 3588457.412511 s ] <<<<< .. + +* Number of selectors 41942987 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9170925023438464 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.53699735 +# PT2 -0.06406248 0.00012643 +# rPT2 -0.06343010 0.00012519 +# +# E+PT2 -225.60105983 0.00012643 +# E+rPT2 -225.60042745 0.00012519 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 5.500053716501027E-003 + E = -225.536997346642 + Variance = 0.426922751981353 +/- 8.353529335203339E-004 + PT norm = 9.984866728590279E-002 +/- 1.003510563826456E-004 + PT2 = -6.406248275971269E-002 +/- 1.264331977084197E-004 + rPT2 = -6.343010011574625E-002 +/- 1.251851324382697E-004 + E+PT2 = -225.601059829402 +/- 1.264331977084197E-004 + E+rPT2 = -225.600427446758 +/- 1.251851324382697E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 27.424946 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29033.331827 s ] [ CPU TIME: 3590370.030427 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.131107508319 + Vee = 238.743222344737 + Vecp = 0.000000000000000E+000 + T = 225.346538245727 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.428112 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29103.811669 s ] [ CPU TIME: 3599382.472863 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.428116 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29103.847633 s ] [ CPU TIME: 3599387.039298 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.428116 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29103.885021 s ] [ CPU TIME: 3599391.780187 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 27.428116 GB ] [ VIRT MEM : 39.920242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29104.205624 s ] [ CPU TIME: 3599419.805312 s ] <<<<< .. + +* Number of unique alpha determinants 1873078 +* Number of unique beta determinants 1872598 + +.. >>>>> [ RES MEM : 43.800892 GB ] [ VIRT MEM : 60.547291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30607.839074 s ] [ CPU TIME: 3746129.714073 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 127.3318064175546 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5369973467 0.005500 0.185E-02 + 1 -225.5473667966 0.005111 0.238E-03 + 2 -225.5475772654 0.005131 0.128E-04 + 3 -225.5476100822 0.005144 0.146E-05 + 4 -225.5476145429 0.005152 0.330E-06 + 5 -225.5476155307 0.005147 0.664E-07 + 6 -225.5476157407 0.005143 0.166E-07 + 7 -225.5476157925 0.005142 0.442E-08 + 8 -225.5476158062 0.005142 0.117E-08 + 9 -225.5476158100 0.005142 0.321E-09 + 10 -225.5476158110 0.005142 0.878E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 131.447643 GB ] [ VIRT MEM : 173.269722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45510.293856 s ] [ CPU TIME: 5268157.906640 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.322586 GB ] [ VIRT MEM : 59.832203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45518.700052 s ] [ CPU TIME: 5268166.266630 s ] <<<<< .. + +* Energy of state 1 -225.5476158109713 +* S^2 of state 1 0.5141925166300869E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 43.313824 GB ] [ VIRT MEM : 59.832203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46017.955543 s ] [ CPU TIME: 5271853.330867 s ] <<<<< .. + +* Number of generators 83885971 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 40.856049 GB ] [ VIRT MEM : 54.732933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46048.254453 s ] [ CPU TIME: 5272899.528880 s ] <<<<< .. + +* Number of selectors 83885971 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5476158109713 + +.. >>>>> [ RES MEM : 53.529015 GB ] [ VIRT MEM : 68.201691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46094.386201 s ] [ CPU TIME: 5277102.703364 s ] <<<<< .. + +* Number of generators 83885971 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 53.529015 GB ] [ VIRT MEM : 68.201691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46096.257054 s ] [ CPU TIME: 5277104.573885 s ] <<<<< .. + +* Number of selectors 83885971 +* pt2_n_tasks_max 638 +* Number of tasks 85070880 +* Number of fragmented tasks 30547 +* Number of threads for PT2 128 +* Memory (Gb) 41.23304246056825 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.601966 0.191E-02 0.378111 0.125E-01 0.008129 0.303E-03 2296.2840 + 4 -225.601285 0.148E-02 0.372311 0.105E-01 0.008048 0.222E-03 2882.2241 + 5 -225.601349 0.112E-02 0.372343 0.792E-02 0.008063 0.169E-03 3445.7778 + 6 -225.602723 0.171E-02 0.382557 0.125E-01 0.008250 0.239E-03 3987.6206 + 7 -225.602293 0.150E-02 0.379307 0.110E-01 0.008187 0.211E-03 4495.2128 + 8 -225.601984 0.133E-02 0.376221 0.100E-01 0.008162 0.183E-03 5055.8695 + 9 -225.602418 0.125E-02 0.378475 0.910E-02 0.008245 0.182E-03 5620.5412 + 10 -225.601861 0.125E-02 0.374187 0.924E-02 0.008170 0.179E-03 5692.5173 + 11 -225.602174 0.117E-02 0.375951 0.853E-02 0.008224 0.171E-03 5905.8771 + 12 -225.603051 0.139E-02 0.382845 0.105E-01 0.008340 0.195E-03 6303.3963 + 13 -225.603261 0.130E-02 0.383320 0.962E-02 0.008390 0.187E-03 6558.1073 + 14 -225.604036 0.144E-02 0.388090 0.101E-01 0.008517 0.216E-03 6939.3756 + 15 -225.603507 0.144E-02 0.384446 0.101E-01 0.008440 0.216E-03 7358.9825 + 16 -225.603580 0.135E-02 0.384542 0.948E-02 0.008460 0.203E-03 7401.9602 + 17 -225.603972 0.133E-02 0.387435 0.936E-02 0.008514 0.198E-03 7572.7434 + 18 -225.603987 0.125E-02 0.388353 0.887E-02 0.008500 0.187E-03 7857.0511 + 19 -225.604273 0.122E-02 0.390093 0.858E-02 0.008548 0.183E-03 8371.8904 + 20 -225.604476 0.117E-02 0.391275 0.822E-02 0.008585 0.178E-03 8828.0251 + 21 -225.604726 0.114E-02 0.393360 0.809E-02 0.008615 0.172E-03 8891.9929 + 22 -225.604891 0.110E-02 0.394778 0.784E-02 0.008635 0.165E-03 9124.8666 + 23 -225.604430 0.115E-02 0.391523 0.818E-02 0.008566 0.172E-03 9280.6805 + 24 -225.604336 0.110E-02 0.390432 0.790E-02 0.008560 0.165E-03 9571.6088 + 25 -225.604668 0.111E-02 0.392821 0.795E-02 0.008606 0.165E-03 9673.3333 + 26 -225.604991 0.111E-02 0.395034 0.796E-02 0.008655 0.166E-03 9737.6451 + 27 -225.604695 0.111E-02 0.392915 0.795E-02 0.008612 0.165E-03 10154.1815 + 28 -225.604477 0.110E-02 0.391606 0.778E-02 0.008577 0.163E-03 10596.7005 + 29 -225.604702 0.108E-02 0.393015 0.764E-02 0.008613 0.162E-03 10941.4834 + 30 -225.604398 0.109E-02 0.390726 0.773E-02 0.008571 0.162E-03 11353.3306 + 31 -225.604160 0.108E-02 0.389289 0.761E-02 0.008531 0.162E-03 11421.3015 + 32 -225.604002 0.105E-02 0.388464 0.741E-02 0.008503 0.159E-03 11828.6947 + 33 -225.604203 0.104E-02 0.389629 0.727E-02 0.008539 0.158E-03 11852.7647 + 34 -225.604164 0.101E-02 0.389602 0.705E-02 0.008528 0.154E-03 12258.1369 + 35 -225.604214 0.984E-03 0.390108 0.687E-02 0.008532 0.150E-03 12501.6121 + 36 -225.604503 0.100E-02 0.391832 0.690E-02 0.008580 0.153E-03 12584.9046 + 37 -225.604836 0.103E-02 0.393809 0.700E-02 0.008636 0.160E-03 12719.9237 + 38 -225.604681 0.101E-02 0.392766 0.689E-02 0.008612 0.157E-03 12785.5020 + 39 -225.604494 0.100E-02 0.391409 0.682E-02 0.008586 0.155E-03 12944.3844 + 40 -225.604451 0.977E-03 0.391184 0.665E-02 0.008578 0.151E-03 13139.8545 + 41 -225.604563 0.959E-03 0.392246 0.657E-02 0.008589 0.148E-03 13444.6890 + 42 -225.604708 0.947E-03 0.393364 0.651E-02 0.008606 0.145E-03 13790.4702 + 43 -225.604520 0.945E-03 0.392164 0.648E-02 0.008575 0.145E-03 14135.0577 + 44 -225.604456 0.925E-03 0.391789 0.635E-02 0.008565 0.142E-03 14217.8545 + 45 -225.604602 0.916E-03 0.392798 0.628E-02 0.008587 0.141E-03 14443.9115 + 46 -225.604584 0.896E-03 0.392632 0.615E-02 0.008585 0.138E-03 14454.7353 + 47 -225.604503 0.881E-03 0.392198 0.603E-02 0.008571 0.136E-03 14835.9986 + 48 -225.604448 0.864E-03 0.391876 0.591E-02 0.008562 0.133E-03 14943.6769 + 49 -225.604372 0.850E-03 0.391396 0.581E-02 0.008549 0.131E-03 15033.4352 + 50 -225.604247 0.842E-03 0.390430 0.577E-02 0.008533 0.130E-03 15264.8025 + 51 -225.604225 0.826E-03 0.390290 0.566E-02 0.008529 0.127E-03 15357.6987 + 52 -225.604287 0.812E-03 0.390781 0.557E-02 0.008538 0.125E-03 15563.2775 + 53 -225.604319 0.797E-03 0.390902 0.546E-02 0.008545 0.123E-03 15612.2914 + 54 -225.604145 0.801E-03 0.389722 0.549E-02 0.008518 0.123E-03 15761.2347 + 55 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0.177E-02 0.008402 0.400E-04 38056.6674 + 494 -225.603218 0.260E-03 0.382081 0.177E-02 0.008403 0.399E-04 38084.1596 + 495 -225.603223 0.259E-03 0.382102 0.176E-02 0.008404 0.399E-04 38132.9281 + 497 -225.603217 0.258E-03 0.382053 0.176E-02 0.008403 0.397E-04 38221.9707 + 498 -225.603208 0.258E-03 0.381989 0.176E-02 0.008402 0.397E-04 38246.9578 + 502 -225.603231 0.257E-03 0.382148 0.175E-02 0.008405 0.396E-04 38287.8570 + 503 -225.603232 0.258E-03 0.382150 0.176E-02 0.008406 0.396E-04 38325.0586 + 505 -225.603241 0.258E-03 0.382184 0.176E-02 0.008408 0.396E-04 38361.6334 + 507 -225.603249 0.257E-03 0.382244 0.175E-02 0.008409 0.395E-04 38423.9208 + 511 -225.603227 0.256E-03 0.382085 0.174E-02 0.008405 0.393E-04 38468.7744 + 512 -225.603232 0.255E-03 0.382132 0.174E-02 0.008406 0.392E-04 38474.5833 + 515 -225.603212 0.254E-03 0.381999 0.173E-02 0.008403 0.391E-04 38530.0567 + 517 -225.603205 0.253E-03 0.381954 0.172E-02 0.008401 0.389E-04 38570.1219 + 518 -225.603191 0.253E-03 0.381870 0.172E-02 0.008399 0.389E-04 38603.7673 + 519 -225.603187 0.253E-03 0.381850 0.172E-02 0.008398 0.389E-04 38639.5304 + 520 -225.603185 0.252E-03 0.381819 0.172E-02 0.008398 0.388E-04 38667.5874 + 521 -225.603190 0.252E-03 0.381848 0.171E-02 0.008399 0.387E-04 38703.1614 + 525 -225.603179 0.252E-03 0.381799 0.172E-02 0.008397 0.388E-04 38793.3093 + 526 -225.603171 0.252E-03 0.381751 0.171E-02 0.008396 0.388E-04 38839.6909 + 529 -225.603158 0.252E-03 0.381647 0.171E-02 0.008394 0.387E-04 38870.8735 + 530 -225.603160 0.251E-03 0.381670 0.171E-02 0.008394 0.386E-04 38913.3932 + 531 -225.603150 0.251E-03 0.381597 0.171E-02 0.008393 0.386E-04 38955.4559 + 532 -225.603128 0.251E-03 0.381447 0.171E-02 0.008390 0.387E-04 38982.8477 + 534 -225.603143 0.251E-03 0.381561 0.171E-02 0.008392 0.386E-04 39042.9696 + 536 -225.603145 0.250E-03 0.381598 0.170E-02 0.008392 0.384E-04 39109.0739 + 539 -225.603119 0.249E-03 0.381413 0.169E-02 0.008388 0.383E-04 39182.8147 + 541 -225.603113 0.248E-03 0.381375 0.169E-02 0.008387 0.382E-04 39212.8075 + 542 -225.603099 0.248E-03 0.381280 0.169E-02 0.008385 0.381E-04 39264.4492 + 544 -225.603138 0.249E-03 0.381571 0.170E-02 0.008390 0.382E-04 39315.9492 + 545 -225.603133 0.248E-03 0.381537 0.169E-02 0.008389 0.382E-04 39347.8546 diff --git a/output/imidazole.scf.out b/output/imidazole.scf.out new file mode 100644 index 0000000..99870b2 --- /dev/null +++ b/output/imidazole.scf.out @@ -0,0 +1,346 @@ +Date: 11/05/2021 17:27:37 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : imidazole + + +Task server running : tcp://10.131.5.6:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000971 s ] [ CPU TIME: 0.030391 s ] <<<<< .. + +* mo_num 90 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145664 s ] [ CPU TIME: 12.584525 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016483 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157515 s ] [ CPU TIME: 14.091092 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166064 s ] [ CPU TIME: 15.168772 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166775 s ] [ CPU TIME: 15.259521 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.167580 s ] [ CPU TIME: 15.361066 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173179 s ] [ CPU TIME: 16.011556 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177663 s ] [ CPU TIME: 16.551638 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182014 s ] [ CPU TIME: 17.046689 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186037 s ] [ CPU TIME: 17.550783 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188090 s ] [ CPU TIME: 17.812271 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017292 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191840 s ] [ CPU TIME: 18.288962 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.194979 s ] [ CPU TIME: 18.688321 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.198160 s ] [ CPU TIME: 19.092295 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.220470 1.090138 0.000000 +C 6.000000 -0.807622 -0.859083 0.000000 +C 6.000000 0.551194 -1.021351 0.000000 +N 7.000000 -1.007266 0.502268 0.000000 +N 7.000000 1.186497 0.201529 0.000000 +H 1.000000 0.346620 2.157711 0.000000 +H 1.000000 -1.891812 0.974232 0.000000 +H 1.000000 -1.621208 -1.558740 0.000000 +H 1.000000 1.104255 -1.942086 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0026 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.470840 s ] [ CPU TIME: 53.594506 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.471939 s ] [ CPU TIME: 53.736525 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.474510 s ] [ CPU TIME: 54.065539 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.477027 s ] [ CPU TIME: 54.385860 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.481766 s ] [ CPU TIME: 54.991240 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.484219 s ] [ CPU TIME: 55.303461 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.485313 s ] [ CPU TIME: 55.442757 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020416 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.486710 s ] [ CPU TIME: 55.620963 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020416 GB ] [ VIRT MEM : 8.849735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.487530 s ] [ CPU TIME: 55.725526 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022739 GB ] [ VIRT MEM : 9.006195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.560693 s ] [ CPU TIME: 60.524925 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 67.8052654266357 MB + Number of AO integrals : 5517294 + cpu time : 232.015502000000 s + wall time : 2.17019915580750 s ( x 106.909774330675 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.849428 s ] [ CPU TIME: 312.083572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.849725 s ] [ CPU TIME: 312.124122 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043495712126 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.862808 s ] [ CPU TIME: 313.235745 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.863495 s ] [ CPU TIME: 313.236019 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.145992 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.864168 s ] [ CPU TIME: 313.236270 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.147274 GB ] [ VIRT MEM : 9.182301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.867711 s ] [ CPU TIME: 313.652590 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.155891 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.917159 s ] [ CPU TIME: 319.975511 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.002911 s ] [ CPU TIME: 330.926279 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.006865 s ] [ CPU TIME: 331.428786 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.030709 s ] [ CPU TIME: 334.457624 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.157921 GB ] [ VIRT MEM : 9.191715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.035068 s ] [ CPU TIME: 335.011432 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.159946 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.040563 s ] [ CPU TIME: 335.705255 s ] <<<<< .. + + Energy of the guess = -224.835356712360 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -224.8353567124 -0.0000000001 0.0000037552 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160255 GB ] [ VIRT MEM : 9.193752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.313015 s ] [ CPU TIME: 370.508559 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.165852 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.745686 s ] [ CPU TIME: 396.503140 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.6218151120 + 2 -15.5413762948 + 3 -11.2956919151 + 4 -11.2616069855 + 5 -11.2416855630 + 6 -1.3387991776 + 7 -1.1631376069 + 8 -1.0050570742 + 9 -0.8252420227 + 10 -0.7960704847 + 11 -0.7553138289 + 12 -0.6044512742 + 13 -0.5984620829 + 14 -0.5935808680 + 15 -0.5651919526 + 16 -0.4306486529 + 17 -0.3930528434 + 18 -0.3166816223 + 19 0.1723738450 + 20 0.1837589552 + 21 0.2224233188 + 22 0.2287632907 + 23 0.2366896511 + 24 0.2455992784 + 25 0.3739216884 + 26 0.3935775497 + 27 0.4476707917 + 28 0.4626311687 + 29 0.5948654969 + 30 0.6245041552 + 31 0.6771917561 + 32 0.6815809931 + 33 0.7161791387 + 34 0.7273526235 + 35 0.7676233682 + 36 0.7925101407 + 37 0.8182380636 + 38 0.8323364669 + 39 0.9090676164 + 40 0.9349017576 + 41 0.9561169176 + 42 1.0044106703 + 43 1.0433674130 + 44 1.0781242819 + 45 1.0990841642 + 46 1.1058247190 + 47 1.1470119169 + 48 1.1679640330 + 49 1.1907459794 + 50 1.2908926364 + 51 1.3211197308 + 52 1.3255131561 + 53 1.3615974694 + 54 1.4125893242 + 55 1.4550722492 + 56 1.4755696850 + 57 1.5611990990 + 58 1.6863994389 + 59 1.7439494023 + 60 1.7821961367 + 61 1.8059375970 + 62 1.8224979228 + 63 1.8711361112 + 64 1.9104529343 + 65 1.9543584104 + 66 1.9596588977 + 67 2.0578037091 + 68 2.0762925404 + 69 2.1014405624 + 70 2.1415579229 + 71 2.1748600433 + 72 2.2120504906 + 73 2.2584985914 + 74 2.4085318488 + 75 2.4154680864 + 76 2.4753402747 + 77 2.5809320539 + 78 2.6088000352 + 79 2.6571188644 + 80 2.7503061005 + 81 2.7754124540 + 82 2.7824039370 + 83 2.8612641601 + 84 2.9267736080 + 85 3.0350457694 + 86 3.0568216034 + 87 3.1332793123 + 88 3.2077490339 + 89 3.5289878440 + 90 3.7995263622 +======== ================ + + +.. >>>>> [ RES MEM : 0.168652 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.753821 s ] [ CPU TIME: 397.533268 s ] <<<<< .. + +* SCF energy -224.8353567124298 + +.. >>>>> [ RES MEM : 0.172691 GB ] [ VIRT MEM : 9.193878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.011923 s ] [ CPU TIME: 481.523398 s ] <<<<< .. + +Wall time: 0:00:11 + diff --git a/output/pyrazine.fci.out b/output/pyrazine.fci.out new file mode 100644 index 0000000..70aac7c --- /dev/null +++ b/output/pyrazine.fci.out @@ -0,0 +1,4432 @@ +Master : irene5584 +Slaves : irene5587,irene5597,irene5599,irene5595 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:27:57 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrazine + + +Task server running : tcp://10.131.10.183:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000311 s ] [ CPU TIME: 0.025393 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036503 s ] [ CPU TIME: 0.261741 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016651 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040440 s ] [ CPU TIME: 0.762962 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016651 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041735 s ] [ CPU TIME: 0.928542 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016651 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043066 s ] [ CPU TIME: 1.095249 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047260 s ] [ CPU TIME: 1.621178 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047943 s ] [ CPU TIME: 1.708841 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049023 s ] [ CPU TIME: 1.845845 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016994 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053891 s ] [ CPU TIME: 2.425628 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017033 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057911 s ] [ CPU TIME: 2.909377 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062252 s ] [ CPU TIME: 3.411646 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063371 s ] [ CPU TIME: 3.554689 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017235 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066775 s ] [ CPU TIME: 3.978263 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129177 s ] [ CPU TIME: 8.084207 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131985 s ] [ CPU TIME: 8.192633 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135244 s ] [ CPU TIME: 8.604816 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138518 s ] [ CPU TIME: 9.021585 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019993 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141504 s ] [ CPU TIME: 9.401598 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +N 7.000000 -1.410893 0.000000 0.000000 +N 7.000000 1.410893 0.000000 0.000000 +C 6.000000 -0.695926 1.128146 0.000000 +C 6.000000 -0.695926 -1.128146 0.000000 +C 6.000000 0.695926 1.128146 0.000000 +C 6.000000 0.695926 -1.128146 0.000000 +H 1.000000 -1.244806 2.057184 0.000000 +H 1.000000 -1.244806 -2.057184 0.000000 +H 1.000000 1.244806 2.057184 0.000000 +H 1.000000 1.244806 -2.057184 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0791 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.836784362793 MB + Number of AO integrals : 9730229 + cpu time : 377.050986000000 s + wall time : 3.29939723014832 s ( x 114.278748419465 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.158657 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.345243 s ] [ CPU TIME: 378.195005 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.086872 GB ] [ VIRT MEM : 12.784626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.644404 s ] [ CPU TIME: 407.223237 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.087109 GB ] [ VIRT MEM : 12.784626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.645240 s ] [ CPU TIME: 407.332736 s ] <<<<< .. + + 72.72727 % in 2.46417403221130 s 126.752029418945 MB + Molecular integrals provided: + Size of MO map 131.357437133789 MB + Number of MO integrals: 7775527 + cpu time : 320.356189000000 s + wall time : 3.18260002136230 s ( x 100.658639744140 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542774 GB ] [ VIRT MEM : 9.452873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.534348 s ] [ CPU TIME: 699.672650 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542774 GB ] [ VIRT MEM : 9.452873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.581249 s ] [ CPU TIME: 705.632015 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542774 GB ] [ VIRT MEM : 9.452873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.589060 s ] [ CPU TIME: 706.622496 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542774 GB ] [ VIRT MEM : 9.452873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.589840 s ] [ CPU TIME: 706.724147 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.698933 GB ] [ VIRT MEM : 9.624752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.687653 s ] [ CPU TIME: 719.236009 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.738197 GB ] [ VIRT MEM : 9.667725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.738594 s ] [ CPU TIME: 722.454077 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.738197 GB ] [ VIRT MEM : 9.667725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.739139 s ] [ CPU TIME: 722.454360 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.742435 GB ] [ VIRT MEM : 11.794685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.930927 s ] [ CPU TIME: 746.979122 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.742435 GB ] [ VIRT MEM : 11.794685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.931710 s ] [ CPU TIME: 747.082961 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.742435 GB ] [ VIRT MEM : 11.794685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.933225 s ] [ CPU TIME: 747.275567 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.748699 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.958013 s ] [ CPU TIME: 750.434620 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.748699 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.974240 s ] [ CPU TIME: 752.511230 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.748699 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.974977 s ] [ CPU TIME: 752.606683 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.749763 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.995973 s ] [ CPU TIME: 755.291012 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.749928 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.000367 s ] [ CPU TIME: 755.848510 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.749928 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.000617 s ] [ CPU TIME: 755.881871 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820441706551 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.749928 GB ] [ VIRT MEM : 11.854794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.001413 s ] [ CPU TIME: 755.981812 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.042801 GB ] [ VIRT MEM : 12.177078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.207810 s ] [ CPU TIME: 782.282067 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.177212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.479240 s ] [ CPU TIME: 798.064445 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.480265 s ] [ CPU TIME: 798.195517 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.480945 s ] [ CPU TIME: 798.283225 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.481599 s ] [ CPU TIME: 798.364989 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.482404 s ] [ CPU TIME: 798.468234 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.483130 s ] [ CPU TIME: 798.558735 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.483872 s ] [ CPU TIME: 798.655902 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.484596 s ] [ CPU TIME: 798.747979 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.485423 s ] [ CPU TIME: 798.853165 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.044151 GB ] [ VIRT MEM : 12.349091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.486170 s ] [ CPU TIME: 798.947401 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082634 GB ] [ VIRT MEM : 12.401928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.498378 s ] [ CPU TIME: 800.420430 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.082634 GB ] [ VIRT MEM : 12.401928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.498861 s ] [ CPU TIME: 800.484017 s ] <<<<< .. + +* Energy of state 1 -262.7030109452868 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.082844 GB ] [ VIRT MEM : 12.402122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.590950 s ] [ CPU TIME: 812.218870 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082844 GB ] [ VIRT MEM : 12.402122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.591650 s ] [ CPU TIME: 812.312239 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082844 GB ] [ VIRT MEM : 12.402122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.592384 s ] [ CPU TIME: 812.405942 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.082844 GB ] [ VIRT MEM : 12.402122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.593193 s ] [ CPU TIME: 812.505918 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.083332 GB ] [ VIRT MEM : 12.960739 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.593820 s ] [ CPU TIME: 812.589484 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.083565 GB ] [ VIRT MEM : 13.218658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.594788 s ] [ CPU TIME: 812.712772 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7030109452868 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087437 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.014469 s ] [ CPU TIME: 857.650272 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087646 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.149011 s ] [ CPU TIME: 860.780020 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087646 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.149635 s ] [ CPU TIME: 860.780296 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087646 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.150246 s ] [ CPU TIME: 860.780542 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.087646 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.150900 s ] [ CPU TIME: 860.780768 s ] <<<<< .. + + Overlap of perturbed states: + 0.524325625253933 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2690217276690087E-11 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70301095 +# PT2 -1.03067220 0.00000000 +# rPT2 -0.67614963 0.00000000 +# +# E+PT2 -263.73368315 0.00000000 +# E+rPT2 -263.37916057 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.703010945287 + Variance = 2.74566598307042 +/- 0.000000000000000E+000 + PT norm = 0.724103324984724 +/- 0.000000000000000E+000 + PT2 = -1.03067220031171 +/- 0.000000000000000E+000 + rPT2 = -0.676149625274465 +/- 0.000000000000000E+000 + E+PT2 = -263.733683145598 +/- 0.000000000000000E+000 + E+rPT2 = -263.379160570561 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.086033 GB ] [ VIRT MEM : 13.433510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.522175 s ] [ CPU TIME: 861.152200 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 = 209.082044170655 + Ven = -1031.50466024281 + Vee = 297.299898116452 + Vecp = 0.000000000000000E+000 + T = 262.419707010416 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.097477 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.932624 s ] [ CPU TIME: 905.035871 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.097481 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.936168 s ] [ CPU TIME: 905.481346 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.097481 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.939452 s ] [ CPU TIME: 905.895348 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.097488 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.228026 s ] [ CPU TIME: 942.523172 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.099495 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.384227 s ] [ CPU TIME: 962.508455 s ] <<<<< .. + +* Energy of state 1 -262.7320027722666 +* S^2 of state 1 0.2922139118267389E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.099632 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.273901 s ] [ CPU TIME: 1021.155961 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 2.099632 GB ] [ VIRT MEM : 13.456993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.274351 s ] [ CPU TIME: 1021.217516 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7320027722666 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 +Starting slaves + Overlap of perturbed states: + 0.424971859282299 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4138015835993224E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73200277 +# PT2 -0.95705333 0.00000000 +# rPT2 -0.67162963 0.00000000 +# +# E+PT2 -263.68905610 0.00000000 +# E+rPT2 -263.40363241 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.922139118267389E-002 + E = -262.732002772267 + Variance = 2.69753685446715 +/- 0.000000000000000E+000 + PT norm = 0.651898657217745 +/- 0.000000000000000E+000 + PT2 = -0.957053327479375 +/- 0.000000000000000E+000 + rPT2 = -0.671629633417045 +/- 0.000000000000000E+000 + E+PT2 = -263.689056099746 +/- 0.000000000000000E+000 + E+rPT2 = -263.403632405684 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.45224315077 + Vee = 297.204957357844 + Vecp = 0.000000000000000E+000 + T = 262.433238850002 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6761 -267.03992428 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.319866 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.047727 s ] [ CPU TIME: 1170.010638 s ] <<<<< .. + +* Energy of state 1 -262.7464378050174 +* S^2 of state 1 0.1603655837335497E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.319912 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.986586 s ] [ CPU TIME: 1235.082125 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 2.319912 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.987007 s ] [ CPU TIME: 1235.141113 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7464378050174 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.386051741895904 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6123423993501217E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74643781 +# PT2 -0.92278554 0.00000000 +# rPT2 -0.66576558 0.00000000 +# +# E+PT2 -263.66922334 0.00000000 +# E+rPT2 -263.41220338 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.603655837335497E-002 + E = -262.746437805017 + Variance = 2.66968711050926 +/- 0.000000000000000E+000 + PT norm = 0.621330622049086 +/- 0.000000000000000E+000 + PT2 = -0.922785535463872 +/- 0.000000000000000E+000 + rPT2 = -0.665765575390168 +/- 0.000000000000000E+000 + E+PT2 = -263.669223340481 +/- 0.000000000000000E+000 + E+rPT2 = -263.412203380408 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.43370765371 + Vee = 297.159418958769 + Vecp = 0.000000000000000E+000 + T = 262.445806719272 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6716 -264.38529401 + -0.6761 -265.47812353 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.321796 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.508999 s ] [ CPU TIME: 1452.004097 s ] <<<<< .. + +* Energy of state 1 -262.7614210737333 +* S^2 of state 1 0.1452000762476632E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.321846 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.252563 s ] [ CPU TIME: 1549.667718 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + +.. >>>>> [ RES MEM : 2.321846 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.253008 s ] [ CPU TIME: 1549.727551 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7614210737333 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.358360033400307 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8188841971784414E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76142107 +# PT2 -0.88956161 0.00000000 +# rPT2 -0.65487911 0.00000000 +# +# E+PT2 -263.65098268 0.00000000 +# E+rPT2 -263.41630018 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.452000762476632E-002 + E = -262.761421073733 + Variance = 2.63536711758606 +/- 0.000000000000000E+000 + PT norm = 0.598631801193611 +/- 0.000000000000000E+000 + PT2 = -0.889561608240512 +/- 0.000000000000000E+000 + rPT2 = -0.654879108901432 +/- 0.000000000000000E+000 + E+PT2 = -263.650982681974 +/- 0.000000000000000E+000 + E+rPT2 = -263.416300182635 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.44738617735 + Vee = 297.128300828017 + Vecp = 0.000000000000000E+000 + T = 262.475620104947 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6658 -263.66274472 + -0.6716 -263.88111357 + -0.6761 -264.42288607 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.325611 GB ] [ VIRT MEM : 13.693333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.294407 s ] [ CPU TIME: 1629.286647 s ] <<<<< .. + +* Energy of state 1 -262.7726904961692 +* S^2 of state 1 0.9733848021887105E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.325714 GB ] [ VIRT MEM : 13.693371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.836377 s ] [ CPU TIME: 1698.132412 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 2.325714 GB ] [ VIRT MEM : 13.693371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.836850 s ] [ CPU TIME: 1698.197678 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7726904961692 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.342634128373588 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9727442858312853E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77269050 +# PT2 -0.86820060 0.00000000 +# rPT2 -0.64663975 0.00000000 +# +# E+PT2 -263.64089110 0.00000000 +# E+rPT2 -263.41933025 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 9.733848021887105E-003 + E = -262.772690496169 + Variance = 2.60964261228357 +/- 0.000000000000000E+000 + PT norm = 0.585349577922107 +/- 0.000000000000000E+000 + PT2 = -0.868200599979242 +/- 0.000000000000000E+000 + rPT2 = -0.646639752134817 +/- 0.000000000000000E+000 + E+PT2 = -263.640891096148 +/- 0.000000000000000E+000 + E+rPT2 = -263.419330248304 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.52640532528 + Vee = 297.161325658687 + Vecp = 0.000000000000000E+000 + T = 262.510344999772 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6549 -263.65713533 + -0.6658 -263.66042771 + -0.6716 -263.79349644 + -0.6761 -264.14720262 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.326576 GB ] [ VIRT MEM : 13.851471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.897898 s ] [ CPU TIME: 1795.499253 s ] <<<<< .. + +* Energy of state 1 -262.7858938794902 +* S^2 of state 1 0.1101474100707831E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.326641 GB ] [ VIRT MEM : 13.851654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.777583 s ] [ CPU TIME: 1868.147649 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 41 +* Number of unique alpha determinants 41 + +.. >>>>> [ RES MEM : 2.326641 GB ] [ VIRT MEM : 13.851654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.778093 s ] [ CPU TIME: 1868.215572 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7858938794902 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.325554938680710 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1150172200383031 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.78589388 +# PT2 -0.84534659 0.00000000 +# rPT2 -0.63773033 0.00000000 +# +# E+PT2 -263.63124047 0.00000000 +# E+rPT2 -263.42362421 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.101474100707831E-002 + E = -262.785893879490 + Variance = 2.58281926170850 +/- 0.000000000000000E+000 + PT norm = 0.570574218380668 +/- 0.000000000000000E+000 + PT2 = -0.845346586560755 +/- 0.000000000000000E+000 + rPT2 = -0.637730328553644 +/- 0.000000000000000E+000 + E+PT2 = -263.631240466051 +/- 0.000000000000000E+000 + E+rPT2 = -263.423624208044 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.54558038457 + Vee = 297.154608268321 + Vecp = 0.000000000000000E+000 + T = 262.523034066104 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6466 -263.73098285 + -0.6549 -263.69630752 + -0.6658 -263.68036738 + -0.6716 -263.76376074 + -0.6761 -264.01221246 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.332432 GB ] [ VIRT MEM : 14.029541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.363859 s ] [ CPU TIME: 2020.067579 s ] <<<<< .. + +* Energy of state 1 -262.8040912074668 +* S^2 of state 1 0.1932637259759551E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.332436 GB ] [ VIRT MEM : 14.029541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.677406 s ] [ CPU TIME: 2048.933150 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 72 +* Number of unique alpha determinants 72 + +.. >>>>> [ RES MEM : 2.332436 GB ] [ VIRT MEM : 14.029541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.677943 s ] [ CPU TIME: 2049.008317 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8040912074668 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.305635050501261 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1393933491630744 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.80409121 +# PT2 -0.81479960 0.00000000 +# rPT2 -0.62406382 0.00000000 +# +# E+PT2 -263.61889080 0.00000000 +# E+rPT2 -263.42815503 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.932637259759551E-002 + E = -262.804091207467 + Variance = 2.54013212677960 +/- 0.000000000000000E+000 + PT norm = 0.552842699600222 +/- 0.000000000000000E+000 + PT2 = -0.814799596586420 +/- 0.000000000000000E+000 + rPT2 = -0.624063819574698 +/- 0.000000000000000E+000 + E+PT2 = -263.618890804053 +/- 0.000000000000000E+000 + E+rPT2 = -263.428155027041 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.55047522901 + Vee = 297.128944268510 + Vecp = 0.000000000000000E+000 + T = 262.535395582381 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6377 -263.63504914 + -0.6466 -263.66920310 + -0.6549 -263.67214488 + -0.6658 -263.67101417 + -0.6716 -263.72551486 + -0.6761 -263.89580204 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.340721 GB ] [ VIRT MEM : 14.243008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.500389 s ] [ CPU TIME: 2254.185922 s ] <<<<< .. + +* Energy of state 1 -262.8293274556561 +* S^2 of state 1 0.2629687357552849E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.340912 GB ] [ VIRT MEM : 14.243008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.435401 s ] [ CPU TIME: 2294.828778 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 127 +* Number of unique alpha determinants 127 + +.. >>>>> [ RES MEM : 2.340912 GB ] [ VIRT MEM : 14.243008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.435989 s ] [ CPU TIME: 2294.907572 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8293274556561 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.280795375777132 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1729015362833715 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.82932746 +# PT2 -0.77392385 0.00000000 +# rPT2 -0.60425254 0.00000000 +# +# E+PT2 -263.60325131 0.00000000 +# E+rPT2 -263.43357999 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.629687357552849E-002 + E = -262.829327455656 + Variance = 2.47863957806095 +/- 0.000000000000000E+000 + PT norm = 0.529901288710578 +/- 0.000000000000000E+000 + PT2 = -0.773923853114194 +/- 0.000000000000000E+000 + rPT2 = -0.604252535378347 +/- 0.000000000000000E+000 + E+PT2 = -263.603251308770 +/- 0.000000000000000E+000 + E+rPT2 = -263.433579991034 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.53670247116 + Vee = 297.079524151076 + Vecp = 0.000000000000000E+000 + T = 262.545806693773 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6241 -263.59904368 + -0.6377 -263.61238191 + -0.6466 -263.63283671 + -0.6549 -263.64184921 + -0.6658 -263.64807838 + -0.6716 -263.68445948 + -0.6761 -263.79673301 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.356415 GB ] [ VIRT MEM : 14.785591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.539337 s ] [ CPU TIME: 2523.679892 s ] <<<<< .. + +* Energy of state 1 -262.8641621481424 +* S^2 of state 1 0.3275557982216136E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.356422 GB ] [ VIRT MEM : 14.785591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.830859 s ] [ CPU TIME: 2552.874527 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 213 +* Number of unique alpha determinants 212 + +.. >>>>> [ RES MEM : 2.356438 GB ] [ VIRT MEM : 14.785591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.831686 s ] [ CPU TIME: 2552.984777 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8641621481424 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.250795784380857 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2181469082567023 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.86416215 +# PT2 -0.72243047 0.00000000 +# rPT2 -0.57757668 0.00000000 +# +# E+PT2 -263.58659262 0.00000000 +# E+rPT2 -263.44173882 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.275557982216136E-002 + E = -262.864162148142 + Variance = 2.39850988322008 +/- 0.000000000000000E+000 + PT norm = 0.500795152113973 +/- 0.000000000000000E+000 + PT2 = -0.722430471736220 +/- 0.000000000000000E+000 + rPT2 = -0.577576676190848 +/- 0.000000000000000E+000 + E+PT2 = -263.586592619879 +/- 0.000000000000000E+000 + E+rPT2 = -263.441738824333 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.76161424673 + Vee = 297.168564667821 + Vecp = 0.000000000000000E+000 + T = 262.646843260111 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6043 -263.61839112 + -0.6241 -263.61084922 + -0.6377 -263.61386247 + -0.6466 -263.62382704 + -0.6549 -263.62995240 + -0.6658 -263.63531717 + -0.6716 -263.65846901 + =========== =================== + +* Number of unique alpha determinants 363 +* Number of unique beta determinants 363 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.465817 s ] [ CPU TIME: 2867.784398 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.507019 s ] [ CPU TIME: 2873.020342 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.507727 s ] [ CPU TIME: 2873.110731 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.522144 s ] [ CPU TIME: 2874.941100 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.523498 s ] [ CPU TIME: 2875.114325 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.361225 GB ] [ VIRT MEM : 14.801228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.523752 s ] [ CPU TIME: 2875.147370 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3841832280158997E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.8641621481 0.032756 0.217E-01 + 1 -262.9096484789 0.040085 0.211E-03 + 2 -262.9099416054 0.041149 0.115E-04 + 3 -262.9099538103 0.041263 0.391E-06 + 4 -262.9099543843 0.041257 0.672E-08 + 5 -262.9099543952 0.041255 0.115E-09 + 6 -262.9099543954 0.041255 0.214E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.362488 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.540932 s ] [ CPU TIME: 2877.339912 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.362488 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.541235 s ] [ CPU TIME: 2877.379276 s ] <<<<< .. + +* Energy of state 1 -262.9099543954109 +* S^2 of state 1 0.4125503881372488E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.362705 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.832836 s ] [ CPU TIME: 2914.008130 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 63 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.362705 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.881354 s ] [ CPU TIME: 2920.213846 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9099543954109 + +.. >>>>> [ RES MEM : 2.362717 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.920721 s ] [ CPU TIME: 2925.252778 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 63 + +.. >>>>> [ RES MEM : 2.362717 GB ] [ VIRT MEM : 14.802284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.968198 s ] [ CPU TIME: 2931.326295 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493679910898208E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.569522 0.234E-03 2.285585 0.119E-02 0.217888 0.402E-04 1.6670 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.218137133204792 + ------- + +.. >>>>> [ RES MEM : 2.381004 GB ] [ VIRT MEM : 14.830502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.437656 s ] [ CPU TIME: 3200.888326 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 63 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.381004 GB ] [ VIRT MEM : 14.830502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.487679 s ] [ CPU TIME: 3207.287481 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2762882604424092 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.90995440 +# PT2 -0.66031483 0.00026576 +# rPT2 -0.54206937 0.00021817 +# +# E+PT2 -263.57026923 0.00026576 +# E+rPT2 -263.45202377 0.00021817 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.125503881372488E-002 + E = -262.909954395411 + Variance = 2.28803125811049 +/- 1.146639804049745E-003 + PT norm = 0.467051531637347 +/- 9.339604875969487E-005 + PT2 = -0.660314832797550 +/- 2.657598503995626E-004 + rPT2 = -0.542069373634749 +/- 2.181690740355120E-004 + E+PT2 = -263.570269228208 +/- 2.657598503995626E-004 + E+rPT2 = -263.452023769046 +/- 2.181690740355120E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.75885643401 + Vee = 297.096884445081 + Vecp = 0.000000000000000E+000 + T = 262.669973422868 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5776 -263.60903805 + -0.6043 -263.61267159 + -0.6241 -263.61074091 + -0.6377 -263.61229772 + -0.6466 -263.61789678 + -0.6549 -263.62199602 + -0.6658 -263.62599280 + =========== =================== + +* Number of unique alpha determinants 610 +* Number of unique beta determinants 610 + +.. >>>>> [ RES MEM : 2.383034 GB ] [ VIRT MEM : 14.830502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.113078 s ] [ CPU TIME: 3366.219973 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6931226700544357E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9099543954 0.041255 0.262E-01 + 1 -262.9675107263 0.050618 0.916E-03 + 2 -262.9680972899 0.050096 0.198E-04 + 3 -262.9681213008 0.050188 0.634E-06 + 4 -262.9681221593 0.050164 0.155E-07 + 5 -262.9681221827 0.050168 0.327E-09 + 6 -262.9681221832 0.050168 0.109E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.384697 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.137187 s ] [ CPU TIME: 3369.308159 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.384697 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.137445 s ] [ CPU TIME: 3369.344718 s ] <<<<< .. + +* Energy of state 1 -262.9681221831918 +* S^2 of state 1 0.5016815415778669E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.384861 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.701081 s ] [ CPU TIME: 3437.810461 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 83 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.384861 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.749217 s ] [ CPU TIME: 3443.970848 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9681221831918 + +.. >>>>> [ RES MEM : 2.384922 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.788098 s ] [ CPU TIME: 3448.946110 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 83 + +.. >>>>> [ RES MEM : 2.384922 GB ] [ VIRT MEM : 14.831726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.835660 s ] [ CPU TIME: 3455.035002 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949102789163589E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.553938 0.585E-03 2.145618 0.356E-02 0.181277 0.876E-04 2.7173 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.181390447388025 + ------- + +.. >>>>> [ RES MEM : 2.430664 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.303137 s ] [ CPU TIME: 3873.701979 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 83 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.430664 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.353264 s ] [ CPU TIME: 3880.119959 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3481195381382455 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.96812218 +# PT2 -0.58649074 0.00020716 +# rPT2 -0.49644107 0.00017535 +# +# E+PT2 -263.55461292 0.00020716 +# E+rPT2 -263.46456325 0.00017535 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 5.016815415778669E-002 + E = -262.968122183192 + Variance = 2.14901456746668 +/- 1.339925764163898E-003 + PT norm = 0.425899574298948 +/- 5.378033740857314E-005 + PT2 = -0.586490738502504 +/- 2.071558748266839E-004 + rPT2 = -0.496441070603876 +/- 1.753492042234568E-004 + E+PT2 = -263.554612921694 +/- 2.071558748266839E-004 + E+rPT2 = -263.464563253796 +/- 1.753492042234568E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.75685621635 + Vee = 297.000308434364 + Vecp = 0.000000000000000E+000 + T = 262.706381428137 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5421 -263.60099426 + -0.5776 -263.60415415 + -0.6043 -263.60719142 + -0.6241 -263.60729415 + -0.6377 -263.60864976 + -0.6466 -263.61223403 + -0.6549 -263.61512631 + =========== =================== + +* Number of unique alpha determinants 1050 +* Number of unique beta determinants 1050 + +.. >>>>> [ RES MEM : 2.433117 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.791466 s ] [ CPU TIME: 3935.956597 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1282657310366631E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9681221832 0.050168 0.276E-01 + 1 -263.0368428576 0.052210 0.729E-03 + 2 -263.0374400369 0.051323 0.107E-04 + 3 -263.0374575708 0.051225 0.273E-06 + 4 -263.0374580079 0.051216 0.713E-08 + 5 -263.0374580191 0.051217 0.175E-09 + 6 -263.0374580194 0.051218 0.324E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.436871 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.839281 s ] [ CPU TIME: 3942.067097 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.436871 GB ] [ VIRT MEM : 14.863079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.839550 s ] [ CPU TIME: 3942.105311 s ] <<<<< .. + +* Energy of state 1 -263.0374580194380 +* S^2 of state 1 0.5121774597341068E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.437111 GB ] [ VIRT MEM : 14.863319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.283166 s ] [ CPU TIME: 3994.706160 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.437111 GB ] [ VIRT MEM : 14.863319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.359720 s ] [ CPU TIME: 4004.506098 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0374580194380 + +.. >>>>> [ RES MEM : 2.437325 GB ] [ VIRT MEM : 14.863319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.402650 s ] [ CPU TIME: 4010.000302 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.437325 GB ] [ VIRT MEM : 14.863319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.448452 s ] [ CPU TIME: 4015.863060 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085988000035286 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.543850 0.113E-02 1.982964 0.457E-02 0.145429 0.279E-03 4.6749 + 23 -263.543449 0.285E-03 1.978691 0.172E-02 0.145444 0.536E-04 5.8093 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.145383465075914 + ------- + +.. >>>>> [ RES MEM : 2.541878 GB ] [ VIRT MEM : 14.966625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.086228 s ] [ CPU TIME: 4822.603771 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.541878 GB ] [ VIRT MEM : 14.966625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.132249 s ] [ CPU TIME: 4828.496323 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4309400154272723 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.03745802 +# PT2 -0.50584742 0.00027925 +# rPT2 -0.44164023 0.00024380 +# +# E+PT2 -263.54330543 0.00027925 +# E+rPT2 -263.47909825 0.00024380 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 5.121774597341068E-002 + E = -263.037458019438 + Variance = 1.97864853528295 +/- 1.564956117760264E-003 + PT norm = 0.381291837148285 +/- 7.555655497290878E-005 + PT2 = -0.505847415169340 +/- 2.792484216275641E-004 + rPT2 = -0.441640228441584 +/- 2.438034336466137E-004 + E+PT2 = -263.543305434607 +/- 2.792484216275641E-004 + E+rPT2 = -263.479098247880 +/- 2.438034336466137E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.77733884793 + Vee = 296.904027234286 + Vecp = 0.000000000000000E+000 + T = 262.753809423548 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4964 -263.59623583 + -0.5421 -263.59816745 + -0.5776 -263.60048501 + -0.6043 -263.60283765 + -0.6241 -263.60355828 + -0.6377 -263.60477355 + -0.6466 -263.60725632 + =========== =================== + +* Number of unique alpha determinants 1829 +* Number of unique beta determinants 1829 + +.. >>>>> [ RES MEM : 2.543266 GB ] [ VIRT MEM : 14.965126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.531469 s ] [ CPU TIME: 4879.366309 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2408712357282639E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0374580194 0.051218 0.277E-01 + 1 -263.1152270727 0.048635 0.141E-02 + 2 -263.1160791523 0.046760 0.273E-04 + 3 -263.1161228748 0.046709 0.740E-06 + 4 -263.1161241673 0.046674 0.252E-07 + 5 -263.1161242113 0.046672 0.713E-09 + 6 -263.1161242126 0.046672 0.152E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.550953 GB ] [ VIRT MEM : 14.978825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.881069 s ] [ CPU TIME: 4923.825135 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.548576 GB ] [ VIRT MEM : 14.973930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.881752 s ] [ CPU TIME: 4923.917903 s ] <<<<< .. + +* Energy of state 1 -263.1161242126149 +* S^2 of state 1 0.4667190716987533E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.549320 GB ] [ VIRT MEM : 14.974407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.107543 s ] [ CPU TIME: 4948.992546 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.549320 GB ] [ VIRT MEM : 14.974407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.152360 s ] [ CPU TIME: 4954.729552 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.1161242126149 + +.. >>>>> [ RES MEM : 2.545612 GB ] [ VIRT MEM : 14.973248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.194244 s ] [ CPU TIME: 4960.086870 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.541927 GB ] [ VIRT MEM : 14.969513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.240796 s ] [ CPU TIME: 4966.047566 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10717 +* Number of fragmented tasks 477 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796485662460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.536132 0.250E-02 1.765817 0.176E-01 0.111581 0.341E-03 4.7515 + 18 -263.537829 0.485E-03 1.770264 0.311E-02 0.112045 0.883E-04 5.7794 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.111998555660496 + ------- + +.. >>>>> [ RES MEM : 2.769516 GB ] [ VIRT MEM : 15.180927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.002897 s ] [ CPU TIME: 5782.493410 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.769611 GB ] [ VIRT MEM : 15.180927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.069647 s ] [ CPU TIME: 5791.035556 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5214748900186229 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.11612421 +# PT2 -0.42154573 0.00046487 +# rPT2 -0.37908838 0.00041805 +# +# E+PT2 -263.53766994 0.00046487 +# E+rPT2 -263.49521259 0.00041805 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.667190716987533E-002 + E = -263.116124212615 + Variance = 1.76975218224276 +/- 2.911359938058112E-003 + PT norm = 0.334661852711802 +/- 1.306093590555963E-004 + PT2 = -0.421545731914652 +/- 4.648700060651463E-004 + rPT2 = -0.379088380797640 +/- 4.180491095953147E-004 + E+PT2 = -263.537669944530 +/- 4.648700060651463E-004 + E+rPT2 = -263.495212593413 +/- 4.180491095953147E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.74068564506 + Vee = 296.775011253531 + Vecp = 0.000000000000000E+000 + T = 262.767506008263 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4416 -263.59287176 + -0.4964 -263.59425776 + -0.5421 -263.59578664 + -0.5776 -263.59754525 + -0.6043 -263.59935748 + -0.6241 -263.60020302 + -0.6377 -263.60125350 + =========== =================== + +* Number of unique alpha determinants 3128 +* Number of unique beta determinants 3127 + +.. >>>>> [ RES MEM : 2.771160 GB ] [ VIRT MEM : 15.180927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.429788 s ] [ CPU TIME: 5836.956234 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4524875059723854E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1161242126 0.046672 0.269E-01 + 1 -263.2005355839 0.041504 0.132E-02 + 2 -263.2014817317 0.040376 0.160E-04 + 3 -263.2015127054 0.040155 0.554E-06 + 4 -263.2015137757 0.040131 0.189E-07 + 5 -263.2015138114 0.040129 0.664E-09 + 6 -263.2015138125 0.040129 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.785175 GB ] [ VIRT MEM : 15.207314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.750029 s ] [ CPU TIME: 5877.775490 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.782753 GB ] [ VIRT MEM : 15.202419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.750726 s ] [ CPU TIME: 5877.868852 s ] <<<<< .. + +* Energy of state 1 -263.2015138124996 +* S^2 of state 1 0.4012930542829548E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.784271 GB ] [ VIRT MEM : 15.207283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.542924 s ] [ CPU TIME: 5949.404054 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.784271 GB ] [ VIRT MEM : 15.207283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.593492 s ] [ CPU TIME: 5955.876198 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.2015138124996 + +.. >>>>> [ RES MEM : 2.785217 GB ] [ VIRT MEM : 15.207108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.636330 s ] [ CPU TIME: 5961.359437 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.781487 GB ] [ VIRT MEM : 15.203373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.682518 s ] [ CPU TIME: 5967.271867 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21850 +* Number of fragmented tasks 685 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.536980 0.228E-02 1.530036 0.942E-02 0.081652 0.555E-03 7.0538 + 21 -263.537932 0.530E-03 1.533677 0.249E-02 0.081798 0.125E-03 8.1373 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.177159243479459E-002 + ------- + +.. >>>>> [ RES MEM : 3.152790 GB ] [ VIRT MEM : 15.554779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.108822 s ] [ CPU TIME: 7123.227393 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.152790 GB ] [ VIRT MEM : 15.554779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.163173 s ] [ CPU TIME: 7130.237208 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6159203794891247 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.20151381 +# PT2 -0.33627914 0.00051467 +# rPT2 -0.31085965 0.00047576 +# +# E+PT2 -263.53779295 0.00051467 +# E+rPT2 -263.51237346 0.00047576 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.012930542829548E-002 + E = -263.201513812500 + Variance = 1.53298094874778 +/- 2.370525335188928E-003 + PT norm = 0.285957326247807 +/- 2.148585423956099E-004 + PT2 = -0.336279135912665 +/- 5.146682709093283E-004 + rPT2 = -0.310859647511898 +/- 4.757642690088950E-004 + E+PT2 = -263.537792948412 +/- 5.146682709093283E-004 + E+rPT2 = -263.512373460012 +/- 4.757642690088950E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.76466567980 + Vee = 296.662595132883 + Vecp = 0.000000000000000E+000 + T = 262.818512563763 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3791 -263.59056077 + -0.4416 -263.59151688 + -0.4964 -263.59260712 + -0.5421 -263.59380900 + -0.5776 -263.59515997 + -0.6043 -263.59655824 + -0.6241 -263.59735475 + =========== =================== + +* Number of unique alpha determinants 5635 +* Number of unique beta determinants 5633 + +.. >>>>> [ RES MEM : 3.155266 GB ] [ VIRT MEM : 15.554779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.593616 s ] [ CPU TIME: 7185.205469 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8709435164928436E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2015138125 0.040129 0.233E-01 + 1 -263.2839931984 0.030878 0.111E-02 + 2 -263.2848611988 0.029770 0.265E-04 + 3 -263.2849088992 0.029644 0.668E-06 + 4 -263.2849102760 0.029616 0.229E-07 + 5 -263.2849103195 0.029612 0.102E-08 + 6 -263.2849103213 0.029611 0.296E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.182205 GB ] [ VIRT MEM : 15.608501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.163432 s ] [ CPU TIME: 7258.001628 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.172470 GB ] [ VIRT MEM : 15.587013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.165080 s ] [ CPU TIME: 7258.216301 s ] <<<<< .. + +* Energy of state 1 -263.2849103212945 +* S^2 of state 1 0.2961131730672961E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.155865 GB ] [ VIRT MEM : 15.567432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.076377 s ] [ CPU TIME: 7351.312243 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.156109 GB ] [ VIRT MEM : 15.567432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.129723 s ] [ CPU TIME: 7358.139461 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.2849103212945 + +.. >>>>> [ RES MEM : 3.157890 GB ] [ VIRT MEM : 15.571167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.175565 s ] [ CPU TIME: 7364.006328 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.154156 GB ] [ VIRT MEM : 15.567432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.221961 s ] [ CPU TIME: 7369.945200 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 56082 +* Number of fragmented tasks 12350 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.542820 0.257E-03 1.288840 0.583E-02 0.057028 0.252E-03 7.8687 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.716527191163609E-002 + ------- + +.. >>>>> [ RES MEM : 3.696117 GB ] [ VIRT MEM : 16.095448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.287732 s ] [ CPU TIME: 8464.014811 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.696117 GB ] [ VIRT MEM : 16.095448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.333588 s ] [ CPU TIME: 8469.882932 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7045505341989312 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.28491032 +# PT2 -0.25796563 0.00064922 +# rPT2 -0.24401636 0.00061412 +# +# E+PT2 -263.54287595 0.00064922 +# E+rPT2 -263.52892669 0.00061412 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.961131730672961E-002 + E = -263.284910321294 + Variance = 1.28441642402428 +/- 5.839951761565159E-003 + PT norm = 0.239092601122737 +/- 2.304403949563333E-004 + PT2 = -0.257965626072791 +/- 6.492248550117954E-004 + rPT2 = -0.244016364259034 +/- 6.141185983510641E-004 + E+PT2 = -263.542875947367 +/- 6.492248550117954E-004 + E+rPT2 = -263.528926685554 +/- 6.141185983510641E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.81171322533 + Vee = 296.560835605146 + Vecp = 0.000000000000000E+000 + T = 262.883923128230 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3109 -263.58935546 + -0.3791 -263.58987908 + -0.4416 -263.59057972 + -0.4964 -263.59140945 + -0.5421 -263.59233815 + -0.5776 -263.59337672 + -0.6043 -263.59445700 + =========== =================== + +* Number of unique alpha determinants 10805 +* Number of unique beta determinants 10805 + +.. >>>>> [ RES MEM : 3.702827 GB ] [ VIRT MEM : 16.095448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.277846 s ] [ CPU TIME: 8646.548496 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1716043874621391 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2849103213 0.029611 0.179E-01 + 1 -263.3546789680 0.016198 0.686E-03 + 2 -263.3553413294 0.015599 0.138E-04 + 3 -263.3553668845 0.015495 0.546E-06 + 4 -263.3553680448 0.015475 0.195E-07 + 5 -263.3553680867 0.015474 0.671E-09 + 6 -263.3553680881 0.015474 0.259E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.769478 GB ] [ VIRT MEM : 16.201649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.613421 s ] [ CPU TIME: 8816.977038 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.740227 GB ] [ VIRT MEM : 16.137188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.617191 s ] [ CPU TIME: 8817.461223 s ] <<<<< .. + +* Energy of state 1 -263.3553680880693 +* S^2 of state 1 0.1547413114994570E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.700390 GB ] [ VIRT MEM : 16.094215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.519092 s ] [ CPU TIME: 8899.881208 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.700619 GB ] [ VIRT MEM : 16.094215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.579742 s ] [ CPU TIME: 8907.644840 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3553680880693 + +.. >>>>> [ RES MEM : 3.713982 GB ] [ VIRT MEM : 16.107738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.634745 s ] [ CPU TIME: 8914.685529 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.713982 GB ] [ VIRT MEM : 16.107738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.680486 s ] [ CPU TIME: 8920.538402 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 126482 +* Number of fragmented tasks 18744 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.549563 0.496E-03 1.059838 0.180E-02 0.039098 0.171E-03 8.3496 + 5 -263.550820 0.128E-02 1.064094 0.924E-02 0.039405 0.213E-03 9.4542 + 6 -263.550322 0.116E-02 1.059560 0.884E-02 0.039391 0.172E-03 10.7267 + 7 -263.550460 0.956E-03 1.061055 0.725E-02 0.039404 0.157E-03 12.1575 + 8 -263.550577 0.832E-03 1.061626 0.627E-02 0.039425 0.137E-03 13.2327 + 9 -263.550659 0.735E-03 1.061607 0.550E-02 0.039447 0.122E-03 14.6015 + 11 -263.550624 0.597E-03 1.061866 0.449E-02 0.039416 0.109E-03 16.6314 + 12 -263.550990 0.617E-03 1.064498 0.462E-02 0.039471 0.115E-03 17.7300 + 13 -263.550803 0.598E-03 1.062585 0.467E-02 0.039456 0.107E-03 19.1919 + 14 -263.550778 0.553E-03 1.061484 0.446E-02 0.039482 0.102E-03 20.3594 + 15 -263.550767 0.514E-03 1.061883 0.417E-02 0.039468 0.964E-04 21.7973 + 18 -263.550758 0.426E-03 1.061588 0.350E-02 0.039475 0.798E-04 24.1934 + 19 -263.550806 0.405E-03 1.061898 0.332E-02 0.039493 0.774E-04 25.5023 + 20 -263.550712 0.396E-03 1.061334 0.320E-02 0.039480 0.745E-04 26.8004 + 22 -263.550647 0.427E-03 1.060855 0.336E-02 0.039459 0.768E-04 29.2830 + 24 -263.550664 0.407E-03 1.060741 0.308E-02 0.039466 0.821E-04 30.3643 + 26 -263.550591 0.367E-03 1.060193 0.272E-02 0.039455 0.786E-04 31.8284 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.945496840167251E-002 + ------- + +.. >>>>> [ RES MEM : 4.786465 GB ] [ VIRT MEM : 17.189163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.044536 s ] [ CPU TIME: 13116.847251 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.786465 GB ] [ VIRT MEM : 17.189163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.121835 s ] [ CPU TIME: 13126.779263 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7764584628557317 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.35536809 +# PT2 -0.19522306 0.00036712 +# rPT2 -0.18781290 0.00035319 +# +# E+PT2 -263.55059114 0.00036712 +# E+rPT2 -263.54318099 0.00035319 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.547413114994570E-002 + E = -263.355368088069 + Variance = 1.06019308563202 +/- 2.721758551623392E-003 + PT norm = 0.198632747556068 +/- 1.977977244780503E-004 + PT2 = -0.195223055818912 +/- 3.671217658359464E-004 + rPT2 = -0.187812903640355 +/- 3.531867921132308E-004 + E+PT2 = -263.550591143888 +/- 3.671217658359464E-004 + E+rPT2 = -263.543180991710 +/- 3.531867921132308E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.88483335767 + Vee = 296.497157803516 + Vecp = 0.000000000000000E+000 + T = 262.950263295430 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2440 -263.59081405 + -0.3109 -263.59012225 + -0.3791 -263.59015362 + -0.4416 -263.59050844 + -0.4964 -263.59104840 + -0.5421 -263.59171080 + -0.5776 -263.59248065 + =========== =================== + +* Number of unique alpha determinants 23545 +* Number of unique beta determinants 23543 + +.. >>>>> [ RES MEM : 4.802212 GB ] [ VIRT MEM : 17.190224 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.078189 s ] [ CPU TIME: 13334.340041 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3532219007611275 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3553680881 0.015474 0.104E-01 + 1 -263.3987706841 0.004426 0.239E-03 + 2 -263.3991014509 0.004208 0.120E-04 + 3 -263.3991223524 0.004176 0.352E-06 + 4 -263.3991231464 0.004168 0.146E-07 + 5 -263.3991231793 0.004167 0.554E-09 + 6 -263.3991231807 0.004167 0.194E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.924934 GB ] [ VIRT MEM : 17.400188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.068184 s ] [ CPU TIME: 14037.464237 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.788181 GB ] [ VIRT MEM : 17.185333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.082858 s ] [ CPU TIME: 14039.360223 s ] <<<<< .. + +* Energy of state 1 -263.3991231807024 +* S^2 of state 1 0.4166512688119141E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.783543 GB ] [ VIRT MEM : 17.185333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.930073 s ] [ CPU TIME: 14161.640651 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.783943 GB ] [ VIRT MEM : 17.185333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.012830 s ] [ CPU TIME: 14172.233832 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3991231807024 + +.. >>>>> [ RES MEM : 4.807350 GB ] [ VIRT MEM : 17.206825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.083092 s ] [ CPU TIME: 14181.223615 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.807350 GB ] [ VIRT MEM : 17.206825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.129862 s ] [ CPU TIME: 14187.211745 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 254357 +* Number of fragmented tasks 24344 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310341179371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.558414 0.272E-02 0.929569 0.187E-01 0.029724 0.419E-03 13.0715 + 21 -263.557025 0.560E-03 0.923913 0.371E-02 0.029439 0.120E-03 14.2617 + 26 -263.557265 0.533E-03 0.925994 0.371E-02 0.029446 0.104E-03 15.5320 + 28 -263.557220 0.510E-03 0.924652 0.361E-02 0.029477 0.938E-04 16.8216 + 30 -263.557318 0.482E-03 0.924903 0.337E-02 0.029497 0.916E-04 18.2015 + 33 -263.557424 0.450E-03 0.925959 0.319E-02 0.029511 0.843E-04 19.6312 + 36 -263.557621 0.436E-03 0.926664 0.297E-02 0.029563 0.850E-04 21.7188 + 41 -263.557358 0.405E-03 0.924868 0.279E-02 0.029523 0.775E-04 23.0288 + 44 -263.557242 0.399E-03 0.924160 0.274E-02 0.029498 0.770E-04 24.3150 + 47 -263.557328 0.348E-03 0.924192 0.251E-02 0.029532 0.675E-04 25.4152 + 50 -263.557490 0.345E-03 0.925354 0.249E-02 0.029556 0.659E-04 26.4445 + 54 -263.557529 0.330E-03 0.925263 0.233E-02 0.029571 0.634E-04 27.9077 + 58 -263.557597 0.298E-03 0.925999 0.226E-02 0.029566 0.531E-04 30.1318 + 68 -263.557537 0.291E-03 0.925243 0.225E-02 0.029568 0.491E-04 31.2141 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.956763026924918E-002 + ------- + +.. >>>>> [ RES MEM : 6.331573 GB ] [ VIRT MEM : 18.909752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172.934727 s ] [ CPU TIME: 18265.325904 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.331573 GB ] [ VIRT MEM : 18.909752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.004877 s ] [ CPU TIME: 18274.303604 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8189776603251612 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39912318 +# PT2 -0.15841426 0.00029146 +# rPT2 -0.15386484 0.00028309 +# +# E+PT2 -263.55753744 0.00029146 +# E+rPT2 -263.55298802 0.00028309 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.166512688119141E-003 + E = -263.399123180702 + Variance = 0.925243457362153 +/- 2.254988744361737E-003 + PT norm = 0.171952406988821 +/- 1.427248560443215E-004 + PT2 = -0.158414257269960 +/- 2.914583001310073E-004 + rPT2 = -0.153864838610487 +/- 2.830880571243154E-004 + E+PT2 = -263.557537437972 +/- 2.914583001310073E-004 + E+rPT2 = -263.552988019313 +/- 2.830880571243154E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.93692840706 + Vee = 296.465031105630 + Vecp = 0.000000000000000E+000 + T = 262.990729950075 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1878 -263.59743700 + -0.2440 -263.59354488 + -0.3109 -263.59199564 + -0.3791 -263.59148399 + -0.4416 -263.59146108 + -0.4964 -263.59170428 + -0.5421 -263.59211346 + =========== =================== + +* Number of unique alpha determinants 47130 +* Number of unique beta determinants 47138 + +.. >>>>> [ RES MEM : 6.189564 GB ] [ VIRT MEM : 18.709717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.868935 s ] [ CPU TIME: 18491.338224 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7065521888434887 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3991231807 0.004167 0.409E-02 + 1 -263.4159184639 0.002148 0.215E-03 + 2 -263.4162946146 0.002251 0.151E-04 + 3 -263.4163379987 0.002379 0.126E-05 + 4 -263.4163409384 0.002402 0.930E-07 + 5 -263.4163411440 0.002404 0.647E-08 + 6 -263.4163411592 0.002405 0.466E-09 + 7 -263.4163411602 0.002405 0.267E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.518826 GB ] [ VIRT MEM : 16.997837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.163715 s ] [ CPU TIME: 19599.832913 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.230705 GB ] [ VIRT MEM : 16.568138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.198850 s ] [ CPU TIME: 19604.353596 s ] <<<<< .. + +* Energy of state 1 -263.4163411602469 +* S^2 of state 1 0.2404897336622587E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.201244 GB ] [ VIRT MEM : 16.545139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.123779 s ] [ CPU TIME: 19720.913371 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.188271 GB ] [ VIRT MEM : 16.529404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.253938 s ] [ CPU TIME: 19737.573050 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4163411602469 + +.. >>>>> [ RES MEM : 4.205429 GB ] [ VIRT MEM : 16.541866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.360602 s ] [ CPU TIME: 19751.223431 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.205429 GB ] [ VIRT MEM : 16.541866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.402446 s ] [ CPU TIME: 19756.579899 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 474300 +* Number of fragmented tasks 26981 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236413300037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.559799 0.215E-02 0.857348 0.151E-01 0.025766 0.287E-03 7.7659 + 5 -263.560706 0.130E-02 0.861425 0.942E-02 0.025966 0.188E-03 9.5729 + 6 -263.560546 0.106E-02 0.861353 0.758E-02 0.025955 0.152E-03 11.1957 + 7 -263.560319 0.916E-03 0.859817 0.655E-02 0.025928 0.130E-03 13.0239 + 8 -263.560504 0.851E-03 0.862576 0.674E-02 0.025916 0.109E-03 14.5459 + 9 -263.560255 0.790E-03 0.861448 0.603E-02 0.025857 0.113E-03 16.2023 + 11 -263.560518 0.736E-03 0.862208 0.513E-02 0.025933 0.126E-03 17.7640 + 12 -263.560575 0.673E-03 0.862950 0.473E-02 0.025940 0.115E-03 19.2206 + 13 -263.560470 0.627E-03 0.863023 0.434E-02 0.025909 0.110E-03 20.4589 + 14 -263.560601 0.595E-03 0.863942 0.412E-02 0.025931 0.104E-03 21.8445 + 15 -263.560409 0.566E-03 0.863321 0.381E-02 0.025887 0.993E-04 23.3853 + 17 -263.560024 0.583E-03 0.861242 0.374E-02 0.025805 0.108E-03 25.1364 + 18 -263.559767 0.608E-03 0.859666 0.387E-02 0.025758 0.113E-03 26.9402 + 20 -263.559541 0.648E-03 0.859320 0.470E-02 0.025712 0.110E-03 28.7108 + 21 -263.559561 0.622E-03 0.859475 0.449E-02 0.025710 0.106E-03 30.6573 + 24 -263.559782 0.588E-03 0.861899 0.440E-02 0.025726 0.975E-04 32.1490 + 25 -263.559805 0.564E-03 0.862345 0.424E-02 0.025724 0.935E-04 33.6273 + 27 -263.559873 0.593E-03 0.862627 0.419E-02 0.025736 0.986E-04 35.0323 + 28 -263.559972 0.580E-03 0.863404 0.412E-02 0.025748 0.958E-04 36.6711 + 29 -263.560058 0.566E-03 0.864090 0.403E-02 0.025757 0.928E-04 38.0289 + 30 -263.559979 0.553E-03 0.863775 0.390E-02 0.025738 0.917E-04 39.7016 + 32 -263.560092 0.524E-03 0.864484 0.370E-02 0.025765 0.891E-04 41.9914 + 33 -263.560082 0.507E-03 0.864727 0.359E-02 0.025757 0.867E-04 43.1214 + 34 -263.560067 0.492E-03 0.864876 0.349E-02 0.025748 0.846E-04 44.3230 + 36 -263.560123 0.448E-03 0.864773 0.326E-02 0.025769 0.746E-04 45.4578 + 37 -263.560132 0.435E-03 0.865290 0.322E-02 0.025760 0.731E-04 47.2560 + 40 -263.560442 0.465E-03 0.867228 0.339E-02 0.025812 0.780E-04 48.2875 + 41 -263.560463 0.454E-03 0.867103 0.331E-02 0.025820 0.765E-04 49.5253 + 42 -263.560598 0.450E-03 0.868370 0.333E-02 0.025831 0.754E-04 52.7968 + 45 -263.560717 0.427E-03 0.868838 0.313E-02 0.025853 0.718E-04 54.3987 + 48 -263.560725 0.395E-03 0.868898 0.293E-02 0.025858 0.669E-04 55.8883 + 50 -263.560582 0.406E-03 0.867776 0.310E-02 0.025842 0.658E-04 56.9672 + 52 -263.560642 0.394E-03 0.868034 0.299E-02 0.025855 0.641E-04 57.9837 + 54 -263.560740 0.378E-03 0.868664 0.293E-02 0.025869 0.597E-04 59.1333 + 58 -263.560581 0.376E-03 0.866953 0.302E-02 0.025861 0.564E-04 60.8836 + 60 -263.560525 0.368E-03 0.866203 0.299E-02 0.025860 0.546E-04 62.1248 + 63 -263.560428 0.363E-03 0.865243 0.291E-02 0.025859 0.552E-04 64.1608 + 68 -263.560505 0.344E-03 0.865538 0.275E-02 0.025877 0.529E-04 65.4061 + 70 -263.560403 0.347E-03 0.864810 0.275E-02 0.025865 0.526E-04 66.6360 + 72 -263.560434 0.343E-03 0.864803 0.273E-02 0.025877 0.524E-04 67.8878 + 74 -263.560565 0.356E-03 0.866125 0.287E-02 0.025888 0.534E-04 69.7302 + 77 -263.560548 0.351E-03 0.866185 0.290E-02 0.025884 0.517E-04 71.5887 + 80 -263.560450 0.345E-03 0.865470 0.285E-02 0.025871 0.506E-04 72.8916 + 82 -263.560358 0.352E-03 0.865054 0.286E-02 0.025854 0.519E-04 73.9628 + 84 -263.560368 0.348E-03 0.865181 0.282E-02 0.025853 0.509E-04 75.7048 + 86 -263.560441 0.336E-03 0.865967 0.274E-02 0.025856 0.491E-04 79.1176 + 94 -263.560503 0.308E-03 0.866502 0.253E-02 0.025866 0.452E-04 80.2756 + 97 -263.560525 0.311E-03 0.866611 0.256E-02 0.025870 0.453E-04 81.7040 + 103 -263.560469 0.303E-03 0.865826 0.252E-02 0.025871 0.433E-04 83.8991 + 105 -263.560431 0.296E-03 0.865606 0.248E-02 0.025863 0.419E-04 86.5720 + 112 -263.560353 0.280E-03 0.865139 0.234E-02 0.025849 0.401E-04 87.6219 + 113 -263.560368 0.278E-03 0.865262 0.232E-02 0.025850 0.398E-04 89.1134 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.585136626968704E-002 + ------- + +.. >>>>> [ RES MEM : 4.622608 GB ] [ VIRT MEM : 17.246929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.361404 s ] [ CPU TIME: 31309.192784 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.622608 GB ] [ VIRT MEM : 17.246929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.432614 s ] [ CPU TIME: 31318.306623 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8355298226178891 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41634116 +# PT2 -0.14404569 0.00027658 +# rPT2 -0.14041575 0.00026961 +# +# E+PT2 -263.56038685 0.00027658 +# E+rPT2 -263.55675691 0.00026961 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.404897336622587E-003 + E = -263.416341160247 + Variance = 0.865452239677372 +/- 2.310765711213512E-003 + PT norm = 0.160783600748606 +/- 1.226213513877443E-004 + PT2 = -0.144045689347366 +/- 2.765762452753407E-004 + rPT2 = -0.140415750354908 +/- 2.696065476629986E-004 + E+PT2 = -263.560386849594 +/- 2.765762452753407E-004 + E+rPT2 = -263.556756910602 +/- 2.696065476629986E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.95793327052 + Vee = 296.445168781353 + Vecp = 0.000000000000000E+000 + T = 263.014379158265 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1539 -263.59610617 + -0.1878 -263.59708049 + -0.2440 -263.59425481 + -0.3109 -263.59277483 + -0.3791 -263.59217178 + -0.4416 -263.59203020 + -0.4964 -263.59215012 + =========== =================== + +* Number of unique alpha determinants 79052 +* Number of unique beta determinants 79077 + +.. >>>>> [ RES MEM : 4.453739 GB ] [ VIRT MEM : 16.752045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.984679 s ] [ CPU TIME: 31785.993753 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.333182267844677 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4163411602 0.002405 0.221E-02 + 1 -263.4256877137 0.002780 0.248E-03 + 2 -263.4260931001 0.003011 0.242E-04 + 3 -263.4261682409 0.003154 0.236E-05 + 4 -263.4261741620 0.003189 0.234E-06 + 5 -263.4261747222 0.003198 0.244E-07 + 6 -263.4261747847 0.003201 0.314E-08 + 7 -263.4261747922 0.003202 0.305E-09 + 8 -263.4261747929 0.003202 0.227E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.062557 GB ] [ VIRT MEM : 17.595814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302.058378 s ] [ CPU TIME: 33714.663741 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.457085 GB ] [ VIRT MEM : 16.736427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302.107860 s ] [ CPU TIME: 33720.996356 s ] <<<<< .. + +* Energy of state 1 -263.4261747929145 +* S^2 of state 1 0.3202458668841183E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.420841 GB ] [ VIRT MEM : 16.697487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.359309 s ] [ CPU TIME: 33843.812374 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.396770 GB ] [ VIRT MEM : 16.671513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.578768 s ] [ CPU TIME: 33871.902593 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4261747929145 + +.. >>>>> [ RES MEM : 4.509705 GB ] [ VIRT MEM : 16.775753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.799580 s ] [ CPU TIME: 33900.163720 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.509705 GB ] [ VIRT MEM : 16.775753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.848558 s ] [ CPU TIME: 33906.433402 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 935343 +* Number of fragmented tasks 28721 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615480609238 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.564539 0.152E-02 0.839944 0.841E-02 0.024359 0.265E-03 17.3517 + 4 -263.564791 0.106E-02 0.847518 0.100E-01 0.024287 0.194E-03 22.3487 + 5 -263.563850 0.128E-02 0.841745 0.976E-02 0.024158 0.203E-03 26.4573 + 6 -263.563016 0.128E-02 0.836588 0.928E-02 0.024019 0.200E-03 31.4736 + 7 -263.563407 0.115E-02 0.837186 0.780E-02 0.024127 0.202E-03 35.0945 + 8 -263.563135 0.103E-02 0.834281 0.736E-02 0.024127 0.174E-03 39.8962 + 9 -263.563659 0.105E-02 0.838903 0.803E-02 0.024181 0.162E-03 45.2069 + 10 -263.563655 0.938E-03 0.838377 0.718E-02 0.024186 0.145E-03 46.3452 + 11 -263.563652 0.802E-03 0.839570 0.644E-02 0.024163 0.123E-03 48.5560 + 12 -263.563776 0.741E-03 0.840193 0.590E-02 0.024173 0.112E-03 52.3562 + 13 -263.563572 0.712E-03 0.839516 0.546E-02 0.024121 0.116E-03 55.8029 + 14 -263.563697 0.670E-03 0.840270 0.510E-02 0.024141 0.109E-03 59.8184 + 15 -263.563522 0.648E-03 0.838956 0.493E-02 0.024116 0.105E-03 63.5949 + 17 -263.563857 0.621E-03 0.842794 0.527E-02 0.024118 0.904E-04 66.1729 + 18 -263.563808 0.587E-03 0.842811 0.496E-02 0.024100 0.871E-04 69.8893 + 19 -263.563650 0.578E-03 0.842612 0.469E-02 0.024059 0.922E-04 74.9382 + 20 -263.563488 0.572E-03 0.841624 0.456E-02 0.024032 0.916E-04 77.9901 + 21 -263.563461 0.544E-03 0.841589 0.433E-02 0.024023 0.875E-04 80.3965 + 22 -263.563551 0.527E-03 0.842351 0.420E-02 0.024032 0.839E-04 81.6078 + 23 -263.563310 0.555E-03 0.840680 0.444E-02 0.023989 0.851E-04 84.2429 + 24 -263.563474 0.556E-03 0.841675 0.437E-02 0.024021 0.877E-04 87.0083 + 25 -263.563259 0.576E-03 0.840197 0.444E-02 0.023987 0.911E-04 90.1550 + 27 -263.563306 0.534E-03 0.840659 0.412E-02 0.023993 0.844E-04 93.9540 + 28 -263.563210 0.523E-03 0.839851 0.405E-02 0.023981 0.822E-04 98.7120 + 29 -263.563441 0.556E-03 0.841582 0.428E-02 0.024007 0.837E-04 102.3452 + 30 -263.563418 0.537E-03 0.841533 0.413E-02 0.024003 0.810E-04 105.3272 + 31 -263.563537 0.533E-03 0.842679 0.416E-02 0.024013 0.789E-04 107.2187 + 32 -263.563660 0.516E-03 0.843272 0.401E-02 0.024041 0.796E-04 111.2672 + 33 -263.563527 0.518E-03 0.842580 0.395E-02 0.024013 0.820E-04 112.9142 + 34 -263.563516 0.502E-03 0.842932 0.385E-02 0.024006 0.799E-04 117.1639 + 35 -263.563591 0.493E-03 0.843697 0.381E-02 0.024007 0.776E-04 119.6226 + 36 -263.563594 0.479E-03 0.843486 0.371E-02 0.024011 0.755E-04 121.3523 + 37 -263.563620 0.467E-03 0.843487 0.361E-02 0.024019 0.738E-04 122.9615 + 38 -263.563606 0.469E-03 0.843036 0.359E-02 0.024026 0.752E-04 124.1784 + 39 -263.563634 0.458E-03 0.843605 0.354E-02 0.024022 0.734E-04 126.4273 + 40 -263.563705 0.452E-03 0.843977 0.347E-02 0.024036 0.729E-04 128.3615 + 41 -263.563846 0.463E-03 0.845480 0.371E-02 0.024045 0.717E-04 131.8835 + 42 -263.563853 0.452E-03 0.845692 0.362E-02 0.024040 0.701E-04 136.0811 + 43 -263.563811 0.443E-03 0.845542 0.354E-02 0.024029 0.693E-04 138.6726 + 44 -263.564028 0.485E-03 0.846679 0.364E-02 0.024072 0.801E-04 139.9451 + 45 -263.564038 0.474E-03 0.846900 0.357E-02 0.024069 0.783E-04 142.6601 + 47 -263.563974 0.447E-03 0.846572 0.341E-02 0.024053 0.738E-04 146.5381 + 48 -263.563964 0.438E-03 0.846705 0.334E-02 0.024049 0.724E-04 147.9678 + 49 -263.563997 0.430E-03 0.847338 0.333E-02 0.024045 0.710E-04 150.4074 + 50 -263.564058 0.426E-03 0.847618 0.328E-02 0.024059 0.708E-04 152.5540 + 51 -263.564060 0.417E-03 0.847530 0.321E-02 0.024061 0.694E-04 154.4890 + 52 -263.564025 0.411E-03 0.847270 0.316E-02 0.024056 0.683E-04 156.8274 + 54 -263.563933 0.402E-03 0.846687 0.314E-02 0.024045 0.650E-04 159.5696 + 55 -263.563975 0.396E-03 0.847165 0.312E-02 0.024047 0.639E-04 161.1650 + 58 -263.564035 0.378E-03 0.847515 0.296E-02 0.024060 0.613E-04 164.5031 + 59 -263.564092 0.376E-03 0.848214 0.300E-02 0.024062 0.603E-04 165.5286 + 61 -263.564048 0.365E-03 0.848183 0.290E-02 0.024052 0.588E-04 167.7759 + 62 -263.564016 0.361E-03 0.847772 0.288E-02 0.024052 0.578E-04 170.0912 + 63 -263.564049 0.353E-03 0.847805 0.278E-02 0.024063 0.575E-04 173.1809 + 67 -263.564082 0.352E-03 0.848168 0.273E-02 0.024068 0.575E-04 175.2535 + 68 -263.563970 0.364E-03 0.847415 0.279E-02 0.024050 0.595E-04 177.2097 + 69 -263.563983 0.359E-03 0.847560 0.276E-02 0.024050 0.586E-04 179.4793 + 71 -263.564035 0.365E-03 0.847748 0.273E-02 0.024065 0.618E-04 183.4217 + 74 -263.563997 0.354E-03 0.847673 0.265E-02 0.024055 0.598E-04 187.5937 + 76 -263.564042 0.346E-03 0.847899 0.259E-02 0.024062 0.586E-04 190.9153 + 77 -263.564084 0.344E-03 0.848256 0.258E-02 0.024066 0.580E-04 192.2288 + 78 -263.564127 0.342E-03 0.848740 0.259E-02 0.024069 0.573E-04 194.8117 + 80 -263.564087 0.343E-03 0.848197 0.259E-02 0.024069 0.581E-04 197.9443 + 82 -263.563998 0.343E-03 0.847517 0.261E-02 0.024055 0.575E-04 200.4858 + 84 -263.563969 0.341E-03 0.847110 0.258E-02 0.024058 0.583E-04 203.3282 + 86 -263.563976 0.334E-03 0.847042 0.252E-02 0.024061 0.572E-04 205.9538 + 87 -263.564012 0.332E-03 0.847157 0.250E-02 0.024070 0.573E-04 208.6419 + 89 -263.564012 0.337E-03 0.847182 0.255E-02 0.024071 0.576E-04 210.7567 + 91 -263.563924 0.335E-03 0.846656 0.252E-02 0.024053 0.577E-04 213.9326 + 92 -263.563897 0.333E-03 0.846502 0.250E-02 0.024048 0.572E-04 215.1058 + 93 -263.563904 0.329E-03 0.846459 0.247E-02 0.024052 0.567E-04 216.4551 + 95 -263.563841 0.328E-03 0.846074 0.246E-02 0.024039 0.563E-04 217.6464 + 96 -263.563879 0.326E-03 0.846387 0.245E-02 0.024043 0.559E-04 219.5196 + 97 -263.563918 0.325E-03 0.846712 0.245E-02 0.024049 0.555E-04 222.7174 + 100 -263.563966 0.320E-03 0.846966 0.241E-02 0.024058 0.544E-04 224.0736 + 103 -263.563971 0.311E-03 0.847325 0.236E-02 0.024052 0.529E-04 227.6974 + 104 -263.563940 0.309E-03 0.847009 0.236E-02 0.024050 0.525E-04 230.1467 + 105 -263.563935 0.307E-03 0.846856 0.234E-02 0.024052 0.520E-04 232.7286 + 107 -263.564003 0.309E-03 0.847479 0.234E-02 0.024058 0.523E-04 234.0447 + 109 -263.564010 0.307E-03 0.847533 0.231E-02 0.024058 0.520E-04 235.2866 + 111 -263.564014 0.302E-03 0.847890 0.229E-02 0.024052 0.516E-04 238.6572 + 113 -263.564035 0.300E-03 0.848165 0.228E-02 0.024053 0.509E-04 241.2423 + 114 -263.564053 0.298E-03 0.848386 0.227E-02 0.024054 0.505E-04 244.1193 + 115 -263.564055 0.295E-03 0.848204 0.226E-02 0.024058 0.502E-04 245.1981 + 118 -263.564069 0.294E-03 0.848454 0.224E-02 0.024057 0.497E-04 247.6110 + 120 -263.564033 0.292E-03 0.848037 0.224E-02 0.024057 0.495E-04 250.6691 + 122 -263.563971 0.280E-03 0.847466 0.215E-02 0.024050 0.470E-04 251.8987 + 123 -263.564010 0.280E-03 0.847547 0.214E-02 0.024061 0.479E-04 254.1442 + 124 -263.563998 0.278E-03 0.847522 0.212E-02 0.024057 0.476E-04 256.6777 + 125 -263.564018 0.277E-03 0.847622 0.210E-02 0.024061 0.474E-04 259.1816 + 126 -263.564013 0.274E-03 0.847604 0.209E-02 0.024059 0.471E-04 260.8270 + 127 -263.564040 0.274E-03 0.847760 0.208E-02 0.024064 0.470E-04 262.5065 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.405990573873576E-002 + ------- + +.. >>>>> [ RES MEM : 3.908070 GB ] [ VIRT MEM : 16.349594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.553745 s ] [ CPU TIME: 67744.724150 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.909443 GB ] [ VIRT MEM : 16.311630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.631087 s ] [ CPU TIME: 67754.621165 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8430662408257624 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42617479 +# PT2 -0.13785317 0.00027173 +# rPT2 -0.13461436 0.00026534 +# +# E+PT2 -263.56402796 0.00027173 +# E+rPT2 -263.56078915 0.00026534 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.202458668841183E-003 + E = -263.426174792914 + Variance = 0.847758003627131 +/- 2.060149890317393E-003 + PT norm = 0.155112558288282 +/- 1.509915168099496E-004 + PT2 = -0.137853167186235 +/- 2.717284086132514E-004 + rPT2 = -0.134614358411767 +/- 2.653442509471475E-004 + E+PT2 = -263.564027960101 +/- 2.717284086132514E-004 + E+rPT2 = -263.560789151326 +/- 2.653442509471475E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.97470130928 + Vee = 296.429676632420 + Vecp = 0.000000000000000E+000 + T = 263.036805713292 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1404 -263.65435247 + -0.1539 -263.61163869 + -0.1878 -263.60178892 + -0.2440 -263.59694880 + -0.3109 -263.59475551 + -0.3791 -263.59377849 + -0.4416 -263.59339625 + =========== =================== + +* Number of unique alpha determinants 129593 +* Number of unique beta determinants 129652 + +.. >>>>> [ RES MEM : 3.725170 GB ] [ VIRT MEM : 16.094162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 581.881289 s ] [ CPU TIME: 68385.295979 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.516615856438875 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4261747929 0.003202 0.186E-02 + 1 -263.4344662996 0.003511 0.141E-03 + 2 -263.4347093968 0.003669 0.155E-04 + 3 -263.4347627911 0.003816 0.269E-05 + 4 -263.4347694170 0.003871 0.279E-06 + 5 -263.4347701901 0.003879 0.434E-07 + 6 -263.4347702993 0.003882 0.590E-08 + 7 -263.4347703162 0.003885 0.796E-09 + 8 -263.4347703183 0.003885 0.784E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.268471 GB ] [ VIRT MEM : 18.165710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 611.080602 s ] [ CPU TIME: 71776.465563 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.057499 GB ] [ VIRT MEM : 16.446949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 611.179408 s ] [ CPU TIME: 71789.111911 s ] <<<<< .. + +* Energy of state 1 -263.4347703182646 +* S^2 of state 1 0.3885379992433454E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.852791 GB ] [ VIRT MEM : 16.229801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 622.744732 s ] [ CPU TIME: 71979.495200 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.651741 GB ] [ VIRT MEM : 15.996925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 623.233140 s ] [ CPU TIME: 72027.479892 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4347703182646 + +.. >>>>> [ RES MEM : 3.755363 GB ] [ VIRT MEM : 16.070488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 623.644598 s ] [ CPU TIME: 72080.144059 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.757656 GB ] [ VIRT MEM : 16.073376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 623.700769 s ] [ CPU TIME: 72087.332560 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* Number of tasks 1777602 +* Number of fragmented tasks 30378 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199159167707 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.562805 0.846E-03 0.799166 0.122E-01 0.021953 0.893E-04 83.0974 + 4 -263.563918 0.133E-02 0.805026 0.103E-01 0.022123 0.199E-03 105.7542 + 5 -263.563339 0.118E-02 0.802201 0.837E-02 0.022005 0.197E-03 127.6540 + 6 -263.563380 0.986E-03 0.801591 0.680E-02 0.022023 0.172E-03 148.6849 + 7 -263.563196 0.848E-03 0.801871 0.570E-02 0.021954 0.161E-03 169.4665 + 8 -263.563307 0.739E-03 0.803082 0.506E-02 0.021992 0.144E-03 191.4140 + 9 -263.563453 0.666E-03 0.803780 0.450E-02 0.022018 0.129E-03 212.9593 + 10 -263.563383 0.598E-03 0.803263 0.405E-02 0.022008 0.115E-03 221.1021 + 11 -263.563546 0.567E-03 0.805704 0.450E-02 0.022001 0.102E-03 235.2398 + 12 -263.564078 0.750E-03 0.809190 0.543E-02 0.022084 0.126E-03 252.7027 + 13 -263.564147 0.692E-03 0.810431 0.514E-02 0.022079 0.116E-03 268.4962 + 14 -263.564516 0.743E-03 0.811793 0.495E-02 0.022162 0.136E-03 289.0769 + 15 -263.564662 0.706E-03 0.813128 0.480E-02 0.022181 0.128E-03 305.6230 + 16 -263.564557 0.669E-03 0.812423 0.450E-02 0.022163 0.122E-03 307.0698 + 17 -263.564900 0.719E-03 0.814940 0.494E-02 0.022212 0.125E-03 315.0351 + 18 -263.564433 0.826E-03 0.812707 0.517E-02 0.022118 0.151E-03 334.4479 + 19 -263.564514 0.785E-03 0.812945 0.489E-02 0.022143 0.145E-03 352.1303 + 20 -263.564497 0.745E-03 0.812992 0.464E-02 0.022131 0.138E-03 373.1067 + 21 -263.564664 0.729E-03 0.813854 0.450E-02 0.022169 0.135E-03 377.6215 + 22 -263.564530 0.708E-03 0.812619 0.446E-02 0.022151 0.130E-03 393.5256 + 23 -263.564500 0.677E-03 0.812142 0.429E-02 0.022158 0.125E-03 403.3680 + 24 -263.564634 0.662E-03 0.812787 0.416E-02 0.022179 0.121E-03 418.9997 + 25 -263.564722 0.641E-03 0.813412 0.403E-02 0.022192 0.117E-03 429.0680 + 26 -263.564822 0.624E-03 0.813941 0.391E-02 0.022207 0.113E-03 432.4943 + 27 -263.564796 0.600E-03 0.813589 0.378E-02 0.022208 0.109E-03 448.2915 + 28 -263.565004 0.590E-03 0.814801 0.366E-02 0.022247 0.109E-03 465.9856 + 29 -263.565190 0.599E-03 0.815537 0.361E-02 0.022290 0.114E-03 483.6104 + 30 -263.565362 0.604E-03 0.816287 0.357E-02 0.022328 0.116E-03 500.2906 + 31 -263.565323 0.585E-03 0.815790 0.349E-02 0.022326 0.113E-03 509.9596 + 32 -263.565364 0.568E-03 0.816091 0.339E-02 0.022330 0.109E-03 529.0930 + 33 -263.565404 0.552E-03 0.816469 0.331E-02 0.022338 0.106E-03 537.3793 + 34 -263.565357 0.537E-03 0.816164 0.322E-02 0.022329 0.103E-03 555.7584 + 35 -263.565417 0.525E-03 0.816337 0.313E-02 0.022344 0.101E-03 565.7659 + 36 -263.565313 0.521E-03 0.815223 0.324E-02 0.022337 0.987E-04 575.1862 + 37 -263.565371 0.524E-03 0.815377 0.326E-02 0.022349 0.985E-04 583.4290 + 38 -263.565364 0.510E-03 0.815014 0.319E-02 0.022355 0.960E-04 595.7341 + 39 -263.565358 0.497E-03 0.815026 0.311E-02 0.022356 0.935E-04 597.4717 + 40 -263.565530 0.514E-03 0.816159 0.324E-02 0.022382 0.950E-04 608.3850 + 41 -263.565525 0.502E-03 0.816380 0.317E-02 0.022376 0.929E-04 623.2717 + 42 -263.565505 0.490E-03 0.816093 0.310E-02 0.022378 0.906E-04 641.2725 + 43 -263.565540 0.479E-03 0.816393 0.304E-02 0.022383 0.887E-04 656.9670 + 44 -263.565702 0.496E-03 0.817780 0.329E-02 0.022402 0.885E-04 659.7804 + 45 -263.565569 0.495E-03 0.816610 0.338E-02 0.022387 0.865E-04 669.1366 + 46 -263.565641 0.490E-03 0.816873 0.331E-02 0.022402 0.858E-04 671.5940 + 47 -263.565677 0.481E-03 0.817104 0.325E-02 0.022408 0.842E-04 688.0500 + 48 -263.565700 0.471E-03 0.817180 0.318E-02 0.022412 0.825E-04 693.8312 + 49 -263.565675 0.462E-03 0.816872 0.313E-02 0.022410 0.808E-04 703.5487 + 50 -263.565781 0.465E-03 0.817609 0.315E-02 0.022425 0.806E-04 717.5929 + 51 -263.565866 0.467E-03 0.818021 0.315E-02 0.022446 0.813E-04 728.5288 + 52 -263.565789 0.464E-03 0.817600 0.312E-02 0.022433 0.807E-04 735.5593 + 53 -263.565695 0.465E-03 0.817110 0.310E-02 0.022415 0.812E-04 739.6664 + 54 -263.565671 0.457E-03 0.816954 0.304E-02 0.022410 0.798E-04 749.0755 + 55 -263.565661 0.449E-03 0.816929 0.299E-02 0.022408 0.784E-04 756.4860 + 56 -263.565616 0.443E-03 0.816801 0.293E-02 0.022398 0.776E-04 758.9861 + 58 -263.565620 0.428E-03 0.816970 0.284E-02 0.022393 0.750E-04 772.8607 + 59 -263.565541 0.428E-03 0.816554 0.282E-02 0.022378 0.753E-04 774.0667 + 60 -263.565585 0.423E-03 0.816839 0.279E-02 0.022386 0.745E-04 780.1357 + 61 -263.565608 0.432E-03 0.816869 0.282E-02 0.022391 0.768E-04 787.4147 + 62 -263.565695 0.434E-03 0.817546 0.286E-02 0.022401 0.763E-04 795.3291 + 63 -263.565763 0.433E-03 0.817938 0.284E-02 0.022414 0.761E-04 807.2990 + 64 -263.565774 0.426E-03 0.818031 0.280E-02 0.022417 0.749E-04 809.1761 + 65 -263.565772 0.419E-03 0.818044 0.275E-02 0.022415 0.738E-04 810.9890 + 67 -263.565924 0.421E-03 0.819222 0.280E-02 0.022434 0.730E-04 819.3274 + 68 -263.565920 0.415E-03 0.819019 0.276E-02 0.022438 0.720E-04 825.6760 + 69 -263.565994 0.408E-03 0.819364 0.274E-02 0.022454 0.705E-04 833.4646 + 70 -263.566054 0.406E-03 0.819761 0.273E-02 0.022463 0.701E-04 836.8506 + 71 -263.565986 0.406E-03 0.819504 0.270E-02 0.022448 0.707E-04 849.7346 + 72 -263.565956 0.402E-03 0.819256 0.267E-02 0.022444 0.698E-04 853.1169 + 73 -263.565945 0.396E-03 0.819209 0.264E-02 0.022442 0.689E-04 855.0436 + 74 -263.565982 0.393E-03 0.819301 0.260E-02 0.022451 0.686E-04 871.8528 + 75 -263.565954 0.388E-03 0.819192 0.257E-02 0.022443 0.681E-04 874.4243 + 76 -263.565881 0.390E-03 0.818605 0.260E-02 0.022434 0.679E-04 880.3772 + 77 -263.565865 0.385E-03 0.818712 0.257E-02 0.022427 0.673E-04 893.2243 + 78 -263.565875 0.380E-03 0.818966 0.255E-02 0.022426 0.665E-04 901.7704 + 79 -263.565781 0.387E-03 0.818333 0.260E-02 0.022413 0.670E-04 905.6910 + 80 -263.565844 0.380E-03 0.818555 0.255E-02 0.022429 0.657E-04 917.8824 + 81 -263.565793 0.379E-03 0.818169 0.255E-02 0.022421 0.653E-04 923.2001 + 82 -263.565778 0.374E-03 0.818095 0.252E-02 0.022417 0.646E-04 930.6702 + 84 -263.565752 0.366E-03 0.817825 0.247E-02 0.022416 0.631E-04 942.6488 + 85 -263.565754 0.362E-03 0.817994 0.245E-02 0.022413 0.624E-04 947.6656 + 86 -263.565753 0.357E-03 0.817834 0.243E-02 0.022417 0.619E-04 961.6919 + 87 -263.565781 0.354E-03 0.817845 0.240E-02 0.022426 0.618E-04 970.0242 + 89 -263.565735 0.355E-03 0.817627 0.242E-02 0.022417 0.616E-04 975.1275 + 90 -263.565727 0.351E-03 0.817513 0.239E-02 0.022417 0.609E-04 977.1081 + 91 -263.565754 0.345E-03 0.817916 0.232E-02 0.022416 0.607E-04 989.6124 + 92 -263.565788 0.343E-03 0.818027 0.230E-02 0.022424 0.607E-04 994.6553 + 93 -263.565771 0.340E-03 0.817928 0.228E-02 0.022422 0.601E-04 999.8459 + 94 -263.565750 0.337E-03 0.817657 0.227E-02 0.022421 0.595E-04 1005.6782 + 95 -263.565756 0.333E-03 0.817726 0.224E-02 0.022421 0.588E-04 1007.2678 + 96 -263.565744 0.330E-03 0.817640 0.222E-02 0.022420 0.582E-04 1014.6074 + 97 -263.565706 0.329E-03 0.817386 0.221E-02 0.022415 0.579E-04 1027.3379 + 98 -263.565633 0.333E-03 0.816880 0.225E-02 0.022404 0.584E-04 1030.0414 + 100 -263.565629 0.331E-03 0.816888 0.223E-02 0.022400 0.579E-04 1033.7295 + 101 -263.565611 0.328E-03 0.816769 0.221E-02 0.022397 0.574E-04 1040.2915 + 103 -263.565516 0.330E-03 0.816300 0.220E-02 0.022377 0.582E-04 1051.0187 + 104 -263.565476 0.324E-03 0.816090 0.216E-02 0.022370 0.574E-04 1061.9273 + 105 -263.565474 0.321E-03 0.816008 0.214E-02 0.022373 0.569E-04 1074.5327 + 106 -263.565536 0.324E-03 0.816417 0.216E-02 0.022383 0.573E-04 1075.9875 + 107 -263.565619 0.331E-03 0.816962 0.221E-02 0.022395 0.581E-04 1079.2963 + 109 -263.565635 0.326E-03 0.817098 0.218E-02 0.022397 0.571E-04 1086.0767 + 110 -263.565678 0.326E-03 0.817512 0.220E-02 0.022402 0.567E-04 1089.8313 + 111 -263.565649 0.324E-03 0.817300 0.219E-02 0.022398 0.564E-04 1098.2756 + 112 -263.565629 0.322E-03 0.817246 0.217E-02 0.022393 0.560E-04 1100.6021 + 113 -263.565612 0.319E-03 0.817213 0.215E-02 0.022390 0.556E-04 1109.9246 + 114 -263.565583 0.318E-03 0.816894 0.215E-02 0.022389 0.552E-04 1119.4520 + 115 -263.565635 0.319E-03 0.817248 0.216E-02 0.022396 0.551E-04 1123.1875 + 116 -263.565641 0.307E-03 0.817252 0.208E-02 0.022398 0.531E-04 1131.0029 + 118 -263.565675 0.302E-03 0.817623 0.207E-02 0.022400 0.526E-04 1133.5140 + 119 -263.565675 0.300E-03 0.817657 0.205E-02 0.022399 0.521E-04 1134.9401 + 120 -263.565613 0.304E-03 0.817332 0.206E-02 0.022387 0.530E-04 1145.0587 + 121 -263.565613 0.301E-03 0.817282 0.204E-02 0.022389 0.526E-04 1148.3181 + 122 -263.565639 0.300E-03 0.817424 0.203E-02 0.022393 0.524E-04 1153.3128 + 123 -263.565603 0.300E-03 0.817317 0.202E-02 0.022384 0.528E-04 1165.0324 + 124 -263.565616 0.298E-03 0.817508 0.201E-02 0.022384 0.523E-04 1178.3541 + 125 -263.565620 0.295E-03 0.817515 0.199E-02 0.022385 0.519E-04 1184.4617 + 126 -263.565597 0.294E-03 0.817317 0.199E-02 0.022383 0.515E-04 1194.1692 + 127 -263.565573 0.292E-03 0.817102 0.198E-02 0.022381 0.512E-04 1197.7293 + 128 -263.565554 0.291E-03 0.816958 0.197E-02 0.022378 0.508E-04 1206.1975 + 129 -263.565429 0.292E-03 0.816005 0.199E-02 0.022363 0.508E-04 1211.0583 + 131 -263.565482 0.291E-03 0.816484 0.198E-02 0.022370 0.505E-04 1217.5904 + 132 -263.565495 0.289E-03 0.816592 0.197E-02 0.022371 0.501E-04 1221.9094 + 134 -263.565444 0.288E-03 0.816100 0.199E-02 0.022366 0.496E-04 1229.9332 + 136 -263.565446 0.284E-03 0.816292 0.197E-02 0.022362 0.489E-04 1237.2066 + 137 -263.565461 0.282E-03 0.816366 0.195E-02 0.022366 0.487E-04 1247.1587 + 138 -263.565480 0.281E-03 0.816543 0.195E-02 0.022368 0.484E-04 1253.4027 + 139 -263.565500 0.280E-03 0.816577 0.193E-02 0.022373 0.483E-04 1261.5408 + 142 -263.565449 0.273E-03 0.816330 0.190E-02 0.022363 0.472E-04 1266.5925 + 143 -263.565448 0.271E-03 0.816282 0.188E-02 0.022364 0.469E-04 1275.8167 + 144 -263.565433 0.270E-03 0.816162 0.187E-02 0.022361 0.466E-04 1280.9508 + 145 -263.565449 0.269E-03 0.816268 0.187E-02 0.022364 0.463E-04 1281.9706 + 146 -263.565476 0.268E-03 0.816524 0.187E-02 0.022367 0.461E-04 1288.0132 + 147 -263.565442 0.268E-03 0.816262 0.188E-02 0.022362 0.461E-04 1294.8406 + 148 -263.565431 0.267E-03 0.816179 0.186E-02 0.022360 0.458E-04 1296.2810 + 149 -263.565437 0.265E-03 0.816215 0.185E-02 0.022361 0.455E-04 1304.2705 + 151 -263.565386 0.265E-03 0.816037 0.184E-02 0.022350 0.457E-04 1310.1239 + 152 -263.565395 0.263E-03 0.816178 0.183E-02 0.022350 0.454E-04 1319.7321 + 153 -263.565372 0.263E-03 0.816038 0.182E-02 0.022346 0.453E-04 1327.0204 + 154 -263.565351 0.262E-03 0.815925 0.182E-02 0.022342 0.451E-04 1335.3331 + 155 -263.565316 0.254E-03 0.815680 0.176E-02 0.022337 0.444E-04 1344.6626 + 156 -263.565268 0.257E-03 0.815316 0.178E-02 0.022330 0.446E-04 1347.9201 + 157 -263.565267 0.256E-03 0.815384 0.177E-02 0.022329 0.444E-04 1349.3711 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.232874908168608E-002 + ------- + +.. >>>>> [ RES MEM : 4.357548 GB ] [ VIRT MEM : 16.574078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1980.371555 s ] [ CPU TIME: 244694.045861 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.357548 GB ] [ VIRT MEM : 16.574078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1980.449271 s ] [ CPU TIME: 244703.992681 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8514712583452742 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43477032 +# PT2 -0.13049665 0.00025558 +# rPT2 -0.12764647 0.00025000 +# +# E+PT2 -263.56526697 0.00025558 +# E+rPT2 -263.56241679 0.00025000 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.885379992433454E-003 + E = -263.434770318265 + Variance = 0.815384029082042 +/- 1.774410757623943E-003 + PT norm = 0.149428073271678 +/- 1.484353298885354E-004 + PT2 = -0.130496654112925 +/- 2.555812480113467E-004 + rPT2 = -0.127646468154343 +/- 2.499990812553441E-004 + E+PT2 = -263.565266972378 +/- 2.555812480113467E-004 + E+rPT2 = -263.562416786419 +/- 2.499990812553441E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.00126138207 + Vee = 296.422372065993 + Vecp = 0.000000000000000E+000 + T = 263.062074827159 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1346 -263.59223383 + -0.1404 -263.61854936 + -0.1539 -263.61027570 + -0.1878 -263.60285099 + -0.2440 -263.59803177 + -0.3109 -263.59571173 + -0.3791 -263.59462620 + =========== =================== + +* Number of unique alpha determinants 213632 +* Number of unique beta determinants 213801 + +.. >>>>> [ RES MEM : 3.971539 GB ] [ VIRT MEM : 16.607025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1990.634227 s ] [ CPU TIME: 245881.116880 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.794245906174183 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4347703183 0.003885 0.181E-02 + 1 -263.4431117658 0.004319 0.835E-04 + 2 -263.4432831812 0.004434 0.894E-05 + 3 -263.4433148733 0.004550 0.176E-05 + 4 -263.4433191397 0.004587 0.198E-06 + 5 -263.4433196968 0.004591 0.345E-07 + 6 -263.4433197831 0.004594 0.512E-08 + 7 -263.4433197976 0.004597 0.696E-09 + 8 -263.4433197996 0.004598 0.111E-09 + 9 -263.4433197999 0.004598 0.168E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.650982 GB ] [ VIRT MEM : 20.178383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2060.780640 s ] [ CPU TIME: 253938.823919 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.033749 GB ] [ VIRT MEM : 16.654930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2061.014867 s ] [ CPU TIME: 253957.453064 s ] <<<<< .. + +* Energy of state 1 -263.4433197999012 +* S^2 of state 1 0.4597956290524694E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.017609 GB ] [ VIRT MEM : 16.654930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2078.469394 s ] [ CPU TIME: 254200.740377 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.035023 GB ] [ VIRT MEM : 16.654930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2079.242982 s ] [ CPU TIME: 254287.763947 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4433197999012 + +.. >>>>> [ RES MEM : 4.406658 GB ] [ VIRT MEM : 16.990879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2080.077233 s ] [ CPU TIME: 254393.084132 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.406761 GB ] [ VIRT MEM : 16.990879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2080.137696 s ] [ CPU TIME: 254400.825298 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* Number of tasks 3429992 +* Number of fragmented tasks 31822 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359915602953 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.564779 0.164E-02 0.767596 0.197E-01 0.020492 0.268E-03 259.1667 + 4 -263.567293 0.302E-02 0.782452 0.213E-01 0.020954 0.542E-03 334.7143 + 5 -263.567757 0.234E-02 0.790431 0.182E-01 0.020908 0.413E-03 394.0578 + 6 -263.568184 0.193E-02 0.792265 0.148E-01 0.021000 0.346E-03 461.5707 + 7 -263.567824 0.166E-02 0.790189 0.126E-01 0.020936 0.298E-03 520.4776 + 8 -263.567563 0.147E-02 0.789014 0.109E-01 0.020865 0.269E-03 589.2213 + 9 -263.567875 0.133E-02 0.791798 0.100E-01 0.020885 0.237E-03 648.1549 + 10 -263.567471 0.125E-02 0.789567 0.920E-02 0.020806 0.226E-03 674.9757 + 11 -263.567002 0.123E-02 0.787245 0.863E-02 0.020716 0.224E-03 714.4975 + 12 -263.567136 0.113E-02 0.788425 0.795E-02 0.020727 0.204E-03 770.8790 + 13 -263.567451 0.108E-02 0.789926 0.746E-02 0.020793 0.196E-03 821.4455 + 14 -263.567469 0.995E-03 0.789835 0.690E-02 0.020794 0.182E-03 881.0702 + 15 -263.567858 0.101E-02 0.793373 0.735E-02 0.020837 0.174E-03 938.3917 + 16 -263.567615 0.972E-03 0.792052 0.700E-02 0.020787 0.171E-03 946.6395 + 17 -263.567918 0.963E-03 0.793139 0.666E-02 0.020853 0.173E-03 978.7499 + 18 -263.567931 0.910E-03 0.794857 0.652E-02 0.020812 0.169E-03 1036.5373 + 19 -263.567769 0.876E-03 0.793394 0.634E-02 0.020798 0.160E-03 1098.5215 + 20 -263.568104 0.897E-03 0.795173 0.628E-02 0.020855 0.163E-03 1157.8384 + 21 -263.568134 0.853E-03 0.795707 0.599E-02 0.020847 0.155E-03 1169.9726 + 22 -263.568033 0.819E-03 0.795148 0.574E-02 0.020831 0.149E-03 1213.7565 + 23 -263.567756 0.831E-03 0.792778 0.598E-02 0.020799 0.146E-03 1249.2439 + 24 -263.567822 0.798E-03 0.793155 0.573E-02 0.020811 0.140E-03 1292.1355 + 25 -263.567822 0.776E-03 0.793185 0.562E-02 0.020808 0.134E-03 1316.6915 + 26 -263.567802 0.746E-03 0.792748 0.541E-02 0.020813 0.128E-03 1337.5039 + 27 -263.567873 0.721E-03 0.792789 0.521E-02 0.020834 0.125E-03 1385.2480 + 28 -263.567730 0.709E-03 0.792077 0.507E-02 0.020802 0.125E-03 1443.6205 + 29 -263.567662 0.688E-03 0.791469 0.493E-02 0.020799 0.121E-03 1499.3656 + 30 -263.567948 0.724E-03 0.793918 0.536E-02 0.020835 0.122E-03 1554.9873 + 31 -263.567726 0.735E-03 0.792086 0.550E-02 0.020810 0.121E-03 1583.4728 + 32 -263.567904 0.729E-03 0.793988 0.559E-02 0.020819 0.117E-03 1636.2324 + 33 -263.567918 0.706E-03 0.793995 0.542E-02 0.020818 0.113E-03 1671.0337 + 34 -263.567923 0.685E-03 0.794273 0.526E-02 0.020814 0.110E-03 1724.3269 + 35 -263.567951 0.665E-03 0.794443 0.511E-02 0.020819 0.107E-03 1749.2620 + 36 -263.567980 0.647E-03 0.794790 0.498E-02 0.020819 0.104E-03 1775.9406 + 37 -263.567959 0.630E-03 0.794467 0.485E-02 0.020821 0.101E-03 1802.7949 + 38 -263.567887 0.617E-03 0.793916 0.475E-02 0.020809 0.988E-04 1817.0852 + 39 -263.567905 0.596E-03 0.793857 0.457E-02 0.020822 0.955E-04 1843.6904 + 40 -263.567814 0.588E-03 0.793532 0.447E-02 0.020800 0.956E-04 1884.7101 + 41 -263.567625 0.604E-03 0.791757 0.471E-02 0.020784 0.947E-04 1931.2965 + 42 -263.567577 0.591E-03 0.791426 0.461E-02 0.020779 0.925E-04 1983.1028 + 43 -263.567524 0.580E-03 0.791199 0.450E-02 0.020767 0.911E-04 2040.5757 + 44 -263.567411 0.578E-03 0.790221 0.451E-02 0.020755 0.899E-04 2043.7884 + 45 -263.567523 0.576E-03 0.790776 0.444E-02 0.020779 0.912E-04 2069.1067 + 46 -263.567476 0.566E-03 0.790269 0.440E-02 0.020777 0.882E-04 2080.9865 + 47 -263.567397 0.560E-03 0.789733 0.434E-02 0.020765 0.872E-04 2135.0129 + 48 -263.567489 0.556E-03 0.790231 0.427E-02 0.020783 0.873E-04 2152.8887 + 49 -263.567414 0.545E-03 0.789667 0.422E-02 0.020773 0.851E-04 2178.1805 + 50 -263.567483 0.538E-03 0.790258 0.418E-02 0.020779 0.836E-04 2216.9845 + 51 -263.567658 0.556E-03 0.791626 0.432E-02 0.020804 0.855E-04 2241.1716 + 52 -263.567665 0.545E-03 0.791425 0.424E-02 0.020810 0.841E-04 2262.8203 + 53 -263.567757 0.543E-03 0.791736 0.417E-02 0.020832 0.853E-04 2274.9019 + 54 -263.567642 0.545E-03 0.790797 0.420E-02 0.020818 0.848E-04 2307.0572 + 55 -263.567652 0.535E-03 0.791045 0.413E-02 0.020815 0.833E-04 2336.1929 + 56 -263.567669 0.526E-03 0.791261 0.406E-02 0.020816 0.818E-04 2350.5088 + 57 -263.567773 0.527E-03 0.792079 0.407E-02 0.020830 0.815E-04 2353.2456 + 58 -263.567839 0.525E-03 0.792521 0.405E-02 0.020839 0.806E-04 2391.4658 + 59 -263.567742 0.525E-03 0.791638 0.408E-02 0.020831 0.797E-04 2396.2267 + 60 -263.567823 0.523E-03 0.792077 0.404E-02 0.020844 0.795E-04 2408.4440 + 61 -263.567729 0.522E-03 0.791653 0.399E-02 0.020825 0.806E-04 2431.7627 + 62 -263.567662 0.518E-03 0.791078 0.397E-02 0.020816 0.798E-04 2446.6087 + 63 -263.567586 0.516E-03 0.790478 0.395E-02 0.020807 0.790E-04 2491.9766 + 64 -263.567593 0.508E-03 0.790473 0.389E-02 0.020809 0.778E-04 2495.6812 + 65 -263.567648 0.503E-03 0.790788 0.384E-02 0.020820 0.773E-04 2507.0140 + 66 -263.567622 0.496E-03 0.790823 0.378E-02 0.020810 0.767E-04 2509.8882 + 67 -263.567610 0.488E-03 0.790657 0.370E-02 0.020810 0.762E-04 2537.0660 + 68 -263.567586 0.481E-03 0.790560 0.365E-02 0.020805 0.752E-04 2559.9142 + 69 -263.567618 0.475E-03 0.790729 0.360E-02 0.020810 0.743E-04 2588.2694 + 70 -263.567636 0.468E-03 0.790982 0.356E-02 0.020809 0.732E-04 2590.0351 + 71 -263.567690 0.465E-03 0.791377 0.353E-02 0.020818 0.728E-04 2633.4158 + 72 -263.567641 0.461E-03 0.791168 0.348E-02 0.020808 0.724E-04 2639.9153 + 73 -263.567640 0.455E-03 0.791328 0.344E-02 0.020806 0.715E-04 2654.1799 + 74 -263.567645 0.448E-03 0.791247 0.339E-02 0.020809 0.706E-04 2696.3760 + 75 -263.567686 0.444E-03 0.791614 0.337E-02 0.020812 0.697E-04 2709.9300 + 76 -263.567777 0.448E-03 0.792203 0.338E-02 0.020827 0.704E-04 2723.9159 + 77 -263.567809 0.443E-03 0.792471 0.334E-02 0.020830 0.696E-04 2768.4392 + 78 -263.567735 0.439E-03 0.791891 0.331E-02 0.020820 0.693E-04 2795.1173 + 79 -263.567807 0.440E-03 0.792355 0.330E-02 0.020832 0.696E-04 2801.4251 + 80 -263.567799 0.434E-03 0.792220 0.326E-02 0.020834 0.687E-04 2844.7257 + 81 -263.567864 0.434E-03 0.792647 0.325E-02 0.020844 0.686E-04 2853.0338 + 82 -263.567907 0.431E-03 0.792936 0.322E-02 0.020851 0.681E-04 2885.0904 + 83 -263.567877 0.426E-03 0.792676 0.319E-02 0.020847 0.674E-04 2886.6551 + 84 -263.567896 0.422E-03 0.793029 0.315E-02 0.020843 0.667E-04 2916.5822 + 85 -263.567923 0.418E-03 0.793180 0.311E-02 0.020847 0.660E-04 2932.3937 + 86 -263.567915 0.413E-03 0.793151 0.308E-02 0.020845 0.653E-04 2957.7288 + 87 -263.567875 0.410E-03 0.792769 0.307E-02 0.020841 0.646E-04 2989.8192 + 88 -263.567839 0.407E-03 0.792479 0.304E-02 0.020836 0.641E-04 2991.1350 + 89 -263.567895 0.406E-03 0.792861 0.303E-02 0.020844 0.638E-04 3015.3818 + 91 -263.567825 0.401E-03 0.792449 0.298E-02 0.020831 0.632E-04 3052.0478 + 92 -263.567868 0.399E-03 0.792798 0.297E-02 0.020836 0.627E-04 3066.3382 + 93 -263.567872 0.394E-03 0.792807 0.294E-02 0.020837 0.620E-04 3079.8605 + 94 -263.567845 0.391E-03 0.792639 0.291E-02 0.020832 0.615E-04 3089.1133 + 95 -263.567882 0.389E-03 0.793002 0.290E-02 0.020836 0.610E-04 3099.5604 + 96 -263.567945 0.390E-03 0.793268 0.288E-02 0.020850 0.620E-04 3125.0646 + 97 -263.567930 0.386E-03 0.793238 0.285E-02 0.020846 0.615E-04 3159.2815 + 98 -263.567951 0.380E-03 0.793314 0.281E-02 0.020851 0.607E-04 3168.3524 + 100 -263.567881 0.376E-03 0.792968 0.277E-02 0.020837 0.603E-04 3183.2097 + 101 -263.567835 0.375E-03 0.792598 0.276E-02 0.020831 0.601E-04 3192.8124 + 102 -263.567801 0.373E-03 0.792227 0.276E-02 0.020828 0.595E-04 3197.5995 + 103 -263.567816 0.369E-03 0.792291 0.274E-02 0.020832 0.590E-04 3230.9768 + 104 -263.567816 0.366E-03 0.792316 0.271E-02 0.020831 0.585E-04 3274.7370 + 105 -263.567823 0.362E-03 0.792361 0.268E-02 0.020833 0.579E-04 3303.4921 + 106 -263.567782 0.361E-03 0.792119 0.267E-02 0.020825 0.579E-04 3306.9562 + 107 -263.567779 0.358E-03 0.792138 0.264E-02 0.020824 0.573E-04 3313.6032 + 108 -263.567793 0.355E-03 0.792234 0.262E-02 0.020826 0.568E-04 3319.5514 + 109 -263.567822 0.353E-03 0.792324 0.260E-02 0.020833 0.567E-04 3327.2605 + 110 -263.567860 0.351E-03 0.792741 0.261E-02 0.020835 0.562E-04 3338.8458 + 111 -263.567852 0.348E-03 0.792859 0.259E-02 0.020831 0.558E-04 3360.0463 + 112 -263.567839 0.345E-03 0.792814 0.256E-02 0.020828 0.554E-04 3364.9360 + 113 -263.567862 0.345E-03 0.792895 0.255E-02 0.020833 0.550E-04 3392.1385 + 114 -263.567857 0.342E-03 0.792780 0.253E-02 0.020834 0.546E-04 3424.0821 + 115 -263.567850 0.339E-03 0.792768 0.251E-02 0.020832 0.541E-04 3442.1091 + 117 -263.567844 0.343E-03 0.792913 0.251E-02 0.020827 0.552E-04 3454.3074 + 118 -263.567844 0.340E-03 0.792854 0.249E-02 0.020829 0.548E-04 3461.6192 + 119 -263.567835 0.337E-03 0.792876 0.246E-02 0.020825 0.544E-04 3468.1599 + 120 -263.567895 0.340E-03 0.793370 0.249E-02 0.020833 0.546E-04 3506.3222 + 121 -263.567923 0.338E-03 0.793451 0.247E-02 0.020840 0.545E-04 3509.3830 + 122 -263.567977 0.339E-03 0.793920 0.250E-02 0.020846 0.544E-04 3525.3098 + 123 -263.567960 0.337E-03 0.793765 0.248E-02 0.020845 0.540E-04 3561.1308 + 124 -263.567992 0.336E-03 0.793944 0.247E-02 0.020850 0.539E-04 3597.2680 + 125 -263.568001 0.333E-03 0.793850 0.245E-02 0.020856 0.537E-04 3623.2796 + 126 -263.568024 0.329E-03 0.793892 0.241E-02 0.020864 0.531E-04 3656.2386 + 127 -263.568033 0.326E-03 0.793909 0.240E-02 0.020866 0.527E-04 3660.1333 + 128 -263.568004 0.325E-03 0.793616 0.239E-02 0.020865 0.524E-04 3694.4800 + 129 -263.567975 0.324E-03 0.793487 0.238E-02 0.020858 0.524E-04 3700.2635 + 131 -263.567947 0.319E-03 0.793354 0.235E-02 0.020853 0.517E-04 3724.4322 + 132 -263.567975 0.318E-03 0.793530 0.233E-02 0.020857 0.515E-04 3730.0136 + 133 -263.567957 0.316E-03 0.793428 0.232E-02 0.020854 0.512E-04 3739.5032 + 134 -263.567927 0.315E-03 0.793204 0.231E-02 0.020850 0.509E-04 3752.9808 + 135 -263.567925 0.313E-03 0.793249 0.230E-02 0.020849 0.506E-04 3765.8196 + 136 -263.567949 0.312E-03 0.793463 0.229E-02 0.020853 0.503E-04 3781.3063 + 137 -263.567966 0.310E-03 0.793615 0.228E-02 0.020855 0.500E-04 3807.6927 + 138 -263.567988 0.308E-03 0.793712 0.227E-02 0.020859 0.495E-04 3828.5439 + 139 -263.567994 0.306E-03 0.793808 0.226E-02 0.020860 0.491E-04 3840.1544 + 141 -263.567980 0.302E-03 0.793810 0.223E-02 0.020855 0.486E-04 3849.3155 + 142 -263.567951 0.301E-03 0.793670 0.222E-02 0.020850 0.485E-04 3864.9396 + 143 -263.567950 0.299E-03 0.793629 0.220E-02 0.020851 0.482E-04 3892.8103 + 144 -263.567965 0.297E-03 0.793783 0.219E-02 0.020852 0.478E-04 3909.7974 + 145 -263.567922 0.298E-03 0.793480 0.220E-02 0.020846 0.479E-04 3917.3293 + 146 -263.567930 0.296E-03 0.793502 0.218E-02 0.020849 0.477E-04 3929.6005 + 147 -263.567888 0.297E-03 0.793236 0.218E-02 0.020842 0.478E-04 3957.3473 + 148 -263.567961 0.296E-03 0.793564 0.214E-02 0.020858 0.484E-04 3964.4553 + 149 -263.567976 0.294E-03 0.793804 0.214E-02 0.020857 0.481E-04 3989.4810 + 150 -263.567939 0.294E-03 0.793537 0.214E-02 0.020851 0.481E-04 3993.0227 + 151 -263.567921 0.293E-03 0.793399 0.213E-02 0.020849 0.478E-04 4007.5472 + 152 -263.567896 0.292E-03 0.793288 0.212E-02 0.020844 0.478E-04 4037.2235 + 153 -263.567928 0.292E-03 0.793570 0.212E-02 0.020847 0.476E-04 4054.9540 + 154 -263.567897 0.292E-03 0.793251 0.213E-02 0.020845 0.473E-04 4076.2344 + 155 -263.567906 0.290E-03 0.793303 0.212E-02 0.020847 0.471E-04 4101.4036 + 156 -263.567915 0.288E-03 0.793404 0.211E-02 0.020848 0.468E-04 4112.1089 + 157 -263.567889 0.288E-03 0.793271 0.210E-02 0.020843 0.467E-04 4129.1932 + 158 -263.567875 0.286E-03 0.793184 0.209E-02 0.020842 0.464E-04 4139.8636 + 159 -263.567909 0.284E-03 0.793428 0.207E-02 0.020847 0.459E-04 4154.5241 + 160 -263.567920 0.282E-03 0.793459 0.206E-02 0.020850 0.457E-04 4167.8938 + 161 -263.567923 0.280E-03 0.793386 0.205E-02 0.020852 0.454E-04 4177.2311 + 162 -263.567928 0.279E-03 0.793480 0.204E-02 0.020851 0.452E-04 4186.3521 + 163 -263.567925 0.277E-03 0.793445 0.203E-02 0.020851 0.449E-04 4211.6924 + 165 -263.567931 0.274E-03 0.793505 0.200E-02 0.020850 0.444E-04 4237.6061 + 167 -263.567912 0.272E-03 0.793389 0.199E-02 0.020848 0.441E-04 4252.7214 + 168 -263.567880 0.272E-03 0.793121 0.199E-02 0.020845 0.440E-04 4260.2732 + 169 -263.567878 0.271E-03 0.793152 0.198E-02 0.020843 0.438E-04 4285.2179 + 170 -263.567912 0.270E-03 0.793399 0.197E-02 0.020848 0.437E-04 4310.0937 + 171 -263.567900 0.269E-03 0.793308 0.196E-02 0.020846 0.435E-04 4324.7533 + 172 -263.567960 0.274E-03 0.793643 0.198E-02 0.020857 0.445E-04 4347.1354 + 173 -263.567963 0.272E-03 0.793612 0.197E-02 0.020859 0.443E-04 4351.2363 + 174 -263.567953 0.271E-03 0.793505 0.196E-02 0.020859 0.441E-04 4371.9085 + 175 -263.567937 0.270E-03 0.793365 0.196E-02 0.020857 0.439E-04 4388.6667 + 176 -263.567921 0.269E-03 0.793324 0.195E-02 0.020853 0.438E-04 4401.2167 + 177 -263.567917 0.267E-03 0.793345 0.193E-02 0.020852 0.436E-04 4420.3781 + 179 -263.567943 0.262E-03 0.793734 0.192E-02 0.020851 0.427E-04 4431.2173 + 180 -263.567939 0.261E-03 0.793750 0.191E-02 0.020849 0.425E-04 4435.0357 + 181 -263.567923 0.260E-03 0.793529 0.191E-02 0.020850 0.423E-04 4458.5432 + 182 -263.567924 0.258E-03 0.793556 0.190E-02 0.020850 0.420E-04 4480.0136 + 183 -263.567897 0.258E-03 0.793455 0.189E-02 0.020844 0.422E-04 4484.7043 + 184 -263.567907 0.257E-03 0.793500 0.188E-02 0.020846 0.420E-04 4487.0430 + 185 -263.567906 0.256E-03 0.793378 0.187E-02 0.020849 0.419E-04 4494.3134 + 186 -263.567900 0.254E-03 0.793340 0.186E-02 0.020848 0.417E-04 4507.8815 + 187 -263.567923 0.254E-03 0.793451 0.186E-02 0.020852 0.417E-04 4517.3169 + 188 -263.567910 0.253E-03 0.793308 0.185E-02 0.020852 0.416E-04 4527.8473 + 189 -263.567903 0.252E-03 0.793314 0.184E-02 0.020849 0.414E-04 4540.6559 + 190 -263.567907 0.251E-03 0.793327 0.183E-02 0.020849 0.412E-04 4555.0637 + 191 -263.567915 0.250E-03 0.793395 0.182E-02 0.020851 0.410E-04 4563.2060 + 192 -263.567926 0.249E-03 0.793499 0.182E-02 0.020851 0.408E-04 4573.4008 + 193 -263.567918 0.247E-03 0.793445 0.181E-02 0.020850 0.406E-04 4582.0869 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.084988010792082E-002 + ------- + +.. >>>>> [ RES MEM : 4.999596 GB ] [ VIRT MEM : 16.964386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6674.142595 s ] [ CPU TIME: 840090.772773 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.999542 GB ] [ VIRT MEM : 16.964390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6674.241143 s ] [ CPU TIME: 840096.494493 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8584658727916807 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44331980 +# PT2 -0.12459854 0.00024746 +# rPT2 -0.12205374 0.00024241 +# +# E+PT2 -263.56791834 0.00024746 +# E+rPT2 -263.56537354 0.00024241 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.597956290524694E-003 + E = -263.443319799901 + Variance = 0.793445435198714 +/- 1.808505590122560E-003 + PT norm = 0.144394875629022 +/- 1.406394242461677E-004 + PT2 = -0.124598542475795 +/- 2.474603695341603E-004 + rPT2 = -0.122053736698899 +/- 2.424062287277730E-004 + E+PT2 = -263.567918342377 +/- 2.474603695341603E-004 + E+rPT2 = -263.565373536600 +/- 2.424062287277730E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.03300226152 + Vee = 296.418724799757 + Vecp = 0.000000000000000E+000 + T = 263.088913491207 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1276 -263.62990058 + -0.1346 -263.60893684 + -0.1404 -263.61903668 + -0.1539 -263.61271752 + -0.1878 -263.60487816 + -0.2440 -263.59953768 + -0.3109 -263.59692766 + =========== =================== + +* Number of unique alpha determinants 350514 +* Number of unique beta determinants 350372 + +.. >>>>> [ RES MEM : 4.976746 GB ] [ VIRT MEM : 17.450958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6697.584680 s ] [ CPU TIME: 842800.992391 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.183718424290419 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4433197999 0.004598 0.186E-02 + 1 -263.4522456599 0.005202 0.982E-04 + 2 -263.4524035308 0.005277 0.894E-05 + 3 -263.4524307574 0.005406 0.124E-05 + 4 -263.4524340103 0.005436 0.143E-06 + 5 -263.4524343831 0.005435 0.180E-07 + 6 -263.4524344307 0.005433 0.252E-08 + 7 -263.4524344375 0.005433 0.392E-09 + 8 -263.4524344386 0.005433 0.738E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.369282 GB ] [ VIRT MEM : 24.885990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6859.882549 s ] [ CPU TIME: 861260.301413 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.369236 GB ] [ VIRT MEM : 17.839100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6860.320541 s ] [ CPU TIME: 861273.754544 s ] <<<<< .. + +* Energy of state 1 -263.4524344386001 +* S^2 of state 1 0.5432915262761327E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.352383 GB ] [ VIRT MEM : 17.839100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6895.668125 s ] [ CPU TIME: 861615.955772 s ] <<<<< .. + +* Number of generators 5242868 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.178780 GB ] [ VIRT MEM : 17.204540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6897.488540 s ] [ CPU TIME: 861772.114800 s ] <<<<< .. + +* Number of selectors 5242868 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4524344386001 + +.. >>>>> [ RES MEM : 5.891521 GB ] [ VIRT MEM : 17.836376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6899.644806 s ] [ CPU TIME: 862033.659669 s ] <<<<< .. + +* Number of generators 5242868 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.891521 GB ] [ VIRT MEM : 17.836376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6899.741964 s ] [ CPU TIME: 862037.347587 s ] <<<<< .. + +* Number of selectors 5242868 +* pt2_n_tasks_max 525 +* Number of tasks 6562900 +* Number of fragmented tasks 32511 +* Number of threads for PT2 128 +* Memory (Gb) 58.56300003960729 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.568012 0.341E-02 0.746289 0.247E-01 0.019055 0.554E-03 769.1609 + 4 -263.568282 0.231E-02 0.751285 0.174E-01 0.019020 0.374E-03 974.0592 + 5 -263.568588 0.183E-02 0.753827 0.137E-01 0.019067 0.300E-03 1177.9939 + 6 -263.567925 0.163E-02 0.748626 0.123E-01 0.018971 0.262E-03 1371.8696 + 7 -263.567118 0.161E-02 0.743148 0.118E-01 0.018853 0.252E-03 1573.0542 + 8 -263.566292 0.163E-02 0.737597 0.117E-01 0.018726 0.253E-03 1780.2117 + 9 -263.567733 0.206E-02 0.747428 0.145E-01 0.018940 0.311E-03 1982.8617 + 10 -263.568616 0.205E-02 0.752589 0.140E-01 0.019086 0.316E-03 2056.0808 + 11 -263.568321 0.188E-02 0.749781 0.129E-01 0.019058 0.286E-03 2146.2226 + 12 -263.568507 0.172E-02 0.750784 0.118E-01 0.019089 0.265E-03 2323.3851 + 13 -263.568439 0.158E-02 0.750626 0.108E-01 0.019064 0.244E-03 2454.4077 + 14 -263.568564 0.147E-02 0.751548 0.101E-01 0.019083 0.227E-03 2633.4165 + 15 -263.568451 0.137E-02 0.750549 0.942E-02 0.019069 0.211E-03 2778.1061 + 16 -263.568717 0.131E-02 0.752637 0.909E-02 0.019096 0.200E-03 2794.2588 + 17 -263.568540 0.125E-02 0.752337 0.854E-02 0.019047 0.194E-03 2857.7626 + 18 -263.568978 0.126E-02 0.755245 0.857E-02 0.019117 0.196E-03 3023.5621 + 19 -263.568971 0.119E-02 0.754911 0.810E-02 0.019120 0.185E-03 3210.5029 + 20 -263.569045 0.113E-02 0.755383 0.770E-02 0.019130 0.176E-03 3383.6622 + 21 -263.569001 0.108E-02 0.754752 0.738E-02 0.019131 0.168E-03 3426.8686 + 22 -263.569174 0.104E-02 0.755366 0.706E-02 0.019172 0.166E-03 3550.5959 + 23 -263.569109 0.998E-03 0.755970 0.677E-02 0.019137 0.162E-03 3640.2783 + 24 -263.569119 0.955E-03 0.756042 0.648E-02 0.019137 0.155E-03 3777.3508 + 25 -263.568945 0.932E-03 0.754700 0.636E-02 0.019115 0.150E-03 3861.8874 + 26 -263.569116 0.912E-03 0.755795 0.620E-02 0.019141 0.147E-03 3898.6519 + 27 -263.568912 0.901E-03 0.754041 0.622E-02 0.019119 0.143E-03 4064.3926 + 28 -263.568908 0.868E-03 0.754257 0.600E-02 0.019113 0.138E-03 4250.7289 + 29 -263.568933 0.837E-03 0.755049 0.584E-02 0.019102 0.133E-03 4422.8919 + 30 -263.569008 0.812E-03 0.754956 0.564E-02 0.019126 0.131E-03 4598.5785 + 31 -263.569229 0.813E-03 0.756652 0.564E-02 0.019155 0.130E-03 4665.1939 + 32 -263.569575 0.861E-03 0.758988 0.595E-02 0.019207 0.137E-03 4838.3643 + 33 -263.569620 0.836E-03 0.759556 0.579E-02 0.019206 0.132E-03 4935.0513 + 34 -263.569429 0.833E-03 0.758744 0.568E-02 0.019166 0.135E-03 5110.7060 + 35 -263.569489 0.811E-03 0.759241 0.553E-02 0.019173 0.131E-03 5201.2451 + 36 -263.569589 0.794E-03 0.759915 0.541E-02 0.019188 0.128E-03 5306.2239 + 37 -263.569714 0.782E-03 0.760725 0.533E-02 0.019212 0.127E-03 5396.1146 + 38 -263.569756 0.762E-03 0.760846 0.519E-02 0.019223 0.124E-03 5438.1774 + 39 -263.569650 0.750E-03 0.759895 0.514E-02 0.019210 0.121E-03 5520.3184 + 40 -263.569660 0.731E-03 0.760038 0.501E-02 0.019211 0.118E-03 5577.5267 + 41 -263.569529 0.725E-03 0.758595 0.510E-02 0.019204 0.115E-03 5731.2048 + 42 -263.569502 0.708E-03 0.758581 0.497E-02 0.019195 0.113E-03 5887.6364 + 43 -263.569479 0.688E-03 0.758595 0.485E-02 0.019185 0.110E-03 6046.8518 + 44 -263.569346 0.685E-03 0.757666 0.483E-02 0.019166 0.109E-03 6074.7696 + 45 -263.569184 0.689E-03 0.756286 0.492E-02 0.019148 0.108E-03 6150.6442 + 46 -263.569295 0.683E-03 0.756794 0.484E-02 0.019173 0.108E-03 6167.1047 + 47 -263.569358 0.671E-03 0.756800 0.473E-02 0.019191 0.107E-03 6334.8068 + 48 -263.569387 0.656E-03 0.756984 0.463E-02 0.019194 0.105E-03 6385.1756 + 49 -263.569327 0.645E-03 0.756336 0.458E-02 0.019189 0.103E-03 6443.5240 + 50 -263.569416 0.638E-03 0.757017 0.454E-02 0.019200 0.101E-03 6558.4855 + 51 -263.569288 0.639E-03 0.756020 0.456E-02 0.019181 0.101E-03 6662.7230 + 52 -263.569211 0.631E-03 0.755432 0.451E-02 0.019169 0.998E-04 6722.1012 + 53 -263.569278 0.623E-03 0.755816 0.444E-02 0.019182 0.987E-04 6746.1482 + 54 -263.569292 0.611E-03 0.755932 0.436E-02 0.019184 0.969E-04 6842.9011 + 55 -263.569362 0.604E-03 0.756217 0.429E-02 0.019200 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0.403E-04 14069.6360 + 244 -263.569439 0.239E-03 0.757736 0.170E-02 0.019196 0.401E-04 14099.1823 + 245 -263.569425 0.238E-03 0.757680 0.169E-02 0.019193 0.400E-04 14108.5694 + 247 -263.569436 0.238E-03 0.757776 0.169E-02 0.019195 0.398E-04 14128.9215 + 248 -263.569444 0.235E-03 0.757889 0.168E-02 0.019196 0.392E-04 14156.9074 + 250 -263.569429 0.234E-03 0.757798 0.167E-02 0.019193 0.391E-04 14165.6476 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.919264234097472E-002 + ------- + +.. >>>>> [ RES MEM : 6.529148 GB ] [ VIRT MEM : 18.109787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21106.457509 s ] [ CPU TIME: 2673067.814521 s ] <<<<< .. + +* Number of generators 5242868 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.529148 GB ] [ VIRT MEM : 18.109787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21106.563838 s ] [ CPU TIME: 2673067.920702 s ] <<<<< .. + +* Number of selectors 5242868 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8671729345326993 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45243444 +# PT2 -0.11699423 0.00023369 +# rPT2 -0.11479109 0.00022929 +# +# E+PT2 -263.56942867 0.00023369 +# E+rPT2 -263.56722553 0.00022929 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.432915262761327E-003 + E = -263.452434438600 + Variance = 0.757798211593378 +/- 1.668797245799854E-003 + PT norm = 0.138537512396371 +/- 1.410555842543128E-004 + PT2 = -0.116994230850469 +/- 2.336927699582377E-004 + rPT2 = -0.114791086581773 +/- 2.292920496575317E-004 + E+PT2 = -263.569428669451 +/- 2.336927699582377E-004 + E+rPT2 = -263.567225525182 +/- 2.292920496575317E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.06285687198 + Vee = 296.412679527302 + Vecp = 0.000000000000000E+000 + T = 263.115698735425 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1221 -263.59649745 + -0.1276 -263.60974923 + -0.1346 -263.60634663 + -0.1404 -263.61334985 + -0.1539 -263.61113908 + -0.1878 -263.60541134 + -0.2440 -263.60035583 + =========== =================== + +* Number of unique alpha determinants 574907 +* Number of unique beta determinants 574739 + +.. >>>>> [ RES MEM : 7.448063 GB ] [ VIRT MEM : 20.525093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21204.865030 s ] [ CPU TIME: 2683977.754078 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.70529247820377 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4524344386 0.005433 0.198E-02 + 1 -263.4622872306 0.006041 0.168E-03 + 2 -263.4624752202 0.006116 0.106E-04 + 3 -263.4625074995 0.006234 0.156E-05 + 4 -263.4625117442 0.006268 0.195E-06 + 5 -263.4625122906 0.006265 0.276E-07 + 6 -263.4625123659 0.006261 0.520E-08 + 7 -263.4625123793 0.006259 0.849E-09 + 8 -263.4625123816 0.006258 0.147E-09 + 9 -263.4625123821 0.006258 0.241E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.854481 GB ] [ VIRT MEM : 34.532913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21939.759349 s ] [ CPU TIME: 2768773.596444 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.307549 GB ] [ VIRT MEM : 20.353207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21940.730941 s ] [ CPU TIME: 2768774.951963 s ] <<<<< .. + +* Energy of state 1 -263.4625123820708 +* S^2 of state 1 0.6258067650056617E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.298717 GB ] [ VIRT MEM : 20.353207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22004.063109 s ] [ CPU TIME: 2769343.706780 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.226791 GB ] [ VIRT MEM : 19.558781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22007.652026 s ] [ CPU TIME: 2769578.734074 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4625123820708 + +.. >>>>> [ RES MEM : 8.026100 GB ] [ VIRT MEM : 20.400578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22012.707857 s ] [ CPU TIME: 2770111.709754 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.026100 GB ] [ VIRT MEM : 20.400578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22012.932430 s ] [ CPU TIME: 2770111.934129 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 +* Number of tasks 12395659 +* Number of fragmented tasks 32709 +* Number of threads for PT2 128 +* Memory (Gb) 58.37630927618593 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.570880 0.250E-02 0.715171 0.172E-01 0.017442 0.373E-03 329.5516 + 4 -263.571706 0.191E-02 0.724222 0.152E-01 0.017500 0.258E-03 383.0143 + 5 -263.572492 0.165E-02 0.728598 0.123E-01 0.017631 0.237E-03 428.5838 + 6 -263.573029 0.145E-02 0.730467 0.101E-01 0.017758 0.233E-03 475.3665 + 7 -263.573064 0.121E-02 0.730117 0.848E-02 0.017769 0.195E-03 519.3069 + 8 -263.572927 0.105E-02 0.729357 0.734E-02 0.017740 0.170E-03 572.7496 + 9 -263.573247 0.979E-03 0.732699 0.731E-02 0.017761 0.151E-03 608.1175 + 10 -263.573497 0.909E-03 0.733399 0.655E-02 0.017816 0.146E-03 622.0578 + 11 -263.573982 0.959E-03 0.737543 0.728E-02 0.017867 0.142E-03 664.6152 + 12 -263.573575 0.971E-03 0.734429 0.740E-02 0.017810 0.141E-03 683.5387 + 13 -263.573539 0.892E-03 0.734383 0.679E-02 0.017801 0.130E-03 713.2237 + 14 -263.573522 0.825E-03 0.733428 0.635E-02 0.017815 0.121E-03 750.2544 + 15 -263.573731 0.796E-03 0.734537 0.601E-02 0.017852 0.119E-03 802.7270 + 17 -263.573634 0.752E-03 0.734870 0.567E-02 0.017817 0.113E-03 805.8285 + 18 -263.573734 0.716E-03 0.734936 0.534E-02 0.017848 0.111E-03 836.6860 + 19 -263.573428 0.744E-03 0.733333 0.531E-02 0.017788 0.121E-03 873.6943 + 20 -263.573719 0.765E-03 0.735448 0.547E-02 0.017827 0.122E-03 924.3778 + 22 -263.573926 0.724E-03 0.736020 0.497E-02 0.017886 0.129E-03 952.8871 + 23 -263.573622 0.757E-03 0.733465 0.539E-02 0.017847 0.130E-03 965.2119 + 24 -263.573586 0.726E-03 0.733953 0.518E-02 0.017826 0.126E-03 985.0633 + 25 -263.573755 0.717E-03 0.734945 0.507E-02 0.017859 0.126E-03 1009.7534 + 26 -263.573834 0.693E-03 0.734999 0.487E-02 0.017881 0.123E-03 1023.6341 + 27 -263.573709 0.678E-03 0.734552 0.470E-02 0.017852 0.122E-03 1050.6371 + 28 -263.573396 0.726E-03 0.732563 0.496E-02 0.017801 0.128E-03 1090.3584 + 29 -263.573277 0.710E-03 0.732149 0.480E-02 0.017774 0.126E-03 1138.7980 + 30 -263.573270 0.684E-03 0.732492 0.467E-02 0.017764 0.122E-03 1156.3416 + 31 -263.573223 0.663E-03 0.732080 0.453E-02 0.017757 0.118E-03 1169.9544 + 32 -263.573528 0.712E-03 0.733889 0.475E-02 0.017812 0.127E-03 1209.0207 + 33 -263.573269 0.737E-03 0.731759 0.508E-02 0.017778 0.127E-03 1225.9522 + 34 -263.572947 0.785E-03 0.729471 0.544E-02 0.017730 0.133E-03 1246.7502 + 35 -263.573011 0.767E-03 0.729900 0.529E-02 0.017741 0.130E-03 1273.7504 + 36 -263.572953 0.747E-03 0.729071 0.521E-02 0.017742 0.126E-03 1288.4830 + 37 -263.572998 0.728E-03 0.729443 0.508E-02 0.017746 0.123E-03 1298.8591 + 38 -263.572919 0.713E-03 0.729039 0.496E-02 0.017730 0.121E-03 1311.6903 + 39 -263.572944 0.695E-03 0.729407 0.485E-02 0.017730 0.118E-03 1319.4887 + 40 -263.572768 0.700E-03 0.728043 0.492E-02 0.017706 0.117E-03 1342.2862 + 41 -263.572619 0.699E-03 0.726978 0.491E-02 0.017685 0.116E-03 1375.6111 + 42 -263.572480 0.696E-03 0.725807 0.493E-02 0.017669 0.115E-03 1414.7000 + 43 -263.572339 0.694E-03 0.724624 0.495E-02 0.017653 0.114E-03 1443.9230 + 45 -263.572527 0.676E-03 0.726106 0.485E-02 0.017677 0.110E-03 1460.7089 + 47 -263.572356 0.656E-03 0.724913 0.471E-02 0.017649 0.107E-03 1500.3173 + 48 -263.572553 0.672E-03 0.726373 0.484E-02 0.017676 0.108E-03 1506.2039 + 49 -263.572704 0.675E-03 0.727587 0.489E-02 0.017696 0.108E-03 1528.4472 + 50 -263.572585 0.672E-03 0.726842 0.485E-02 0.017677 0.107E-03 1549.2858 + 51 -263.572509 0.667E-03 0.726219 0.480E-02 0.017667 0.107E-03 1579.3626 + 52 -263.572516 0.654E-03 0.726416 0.471E-02 0.017665 0.104E-03 1582.3044 + 53 -263.572556 0.643E-03 0.726699 0.463E-02 0.017670 0.103E-03 1584.1735 + 54 -263.572543 0.631E-03 0.726281 0.456E-02 0.017676 0.101E-03 1615.0237 + 55 -263.572454 0.626E-03 0.725842 0.450E-02 0.017659 0.100E-03 1626.1202 + 58 -263.572444 0.610E-03 0.726193 0.434E-02 0.017648 0.984E-04 1662.9966 + 61 -263.572394 0.590E-03 0.726040 0.417E-02 0.017634 0.956E-04 1667.4965 + 62 -263.572358 0.581E-03 0.725923 0.411E-02 0.017626 0.944E-04 1684.3603 + 63 -263.572270 0.578E-03 0.725314 0.409E-02 0.017612 0.940E-04 1714.5525 + 67 -263.572136 0.570E-03 0.724141 0.407E-02 0.017596 0.909E-04 1731.0749 + 68 -263.572118 0.562E-03 0.724003 0.401E-02 0.017594 0.896E-04 1745.0592 + 69 -263.572103 0.554E-03 0.723684 0.396E-02 0.017596 0.884E-04 1753.9317 + 71 -263.572011 0.548E-03 0.723256 0.390E-02 0.017576 0.880E-04 1779.3750 + 73 -263.572066 0.537E-03 0.723546 0.380E-02 0.017588 0.865E-04 1794.6657 + 74 -263.572026 0.531E-03 0.723534 0.375E-02 0.017576 0.862E-04 1809.7327 + 75 -263.572100 0.529E-03 0.723978 0.373E-02 0.017590 0.861E-04 1823.0847 + 77 -263.572087 0.517E-03 0.724138 0.364E-02 0.017583 0.841E-04 1843.9270 + 78 -263.572195 0.522E-03 0.724674 0.364E-02 0.017604 0.857E-04 1866.5696 + 80 -263.572248 0.510E-03 0.724905 0.355E-02 0.017615 0.840E-04 1890.9472 + 81 -263.572194 0.507E-03 0.724737 0.351E-02 0.017603 0.839E-04 1902.4092 + 82 -263.572240 0.503E-03 0.724977 0.348E-02 0.017612 0.834E-04 1914.2989 + 83 -263.572237 0.497E-03 0.724854 0.344E-02 0.017613 0.824E-04 1918.4440 + 84 -263.572235 0.491E-03 0.724959 0.340E-02 0.017610 0.815E-04 1941.7556 + 86 -263.572176 0.481E-03 0.724488 0.333E-02 0.017601 0.798E-04 1980.8218 + 89 -263.572208 0.469E-03 0.724699 0.325E-02 0.017607 0.774E-04 2006.8899 + 91 -263.572226 0.463E-03 0.724722 0.320E-02 0.017611 0.766E-04 2023.7894 + 93 -263.572230 0.454E-03 0.724685 0.314E-02 0.017614 0.751E-04 2042.7896 + 95 -263.572181 0.447E-03 0.724341 0.309E-02 0.017608 0.739E-04 2068.1568 + 96 -263.572214 0.443E-03 0.724514 0.306E-02 0.017614 0.734E-04 2074.6800 + 97 -263.572140 0.445E-03 0.723977 0.307E-02 0.017603 0.734E-04 2076.3593 + 98 -263.572140 0.437E-03 0.723979 0.302E-02 0.017603 0.722E-04 2084.3814 + 101 -263.572134 0.425E-03 0.724116 0.293E-02 0.017600 0.706E-04 2091.5077 + 102 -263.572064 0.427E-03 0.723688 0.294E-02 0.017587 0.709E-04 2094.3733 + 103 -263.572061 0.422E-03 0.723656 0.291E-02 0.017586 0.703E-04 2113.2838 + 104 -263.572069 0.418E-03 0.723858 0.289E-02 0.017585 0.696E-04 2154.6495 + 106 -263.572070 0.423E-03 0.723972 0.294E-02 0.017583 0.697E-04 2158.9318 + 107 -263.572018 0.422E-03 0.723763 0.292E-02 0.017571 0.700E-04 2179.1815 + 110 -263.572025 0.415E-03 0.723888 0.286E-02 0.017569 0.687E-04 2217.1197 + 111 -263.572004 0.411E-03 0.723829 0.284E-02 0.017565 0.682E-04 2218.7930 + 112 -263.572089 0.416E-03 0.724337 0.286E-02 0.017581 0.695E-04 2232.7206 + 114 -263.572098 0.411E-03 0.724532 0.282E-02 0.017580 0.686E-04 2247.0986 + 116 -263.572057 0.406E-03 0.724328 0.278E-02 0.017571 0.678E-04 2257.6314 + 118 -263.572011 0.403E-03 0.724033 0.276E-02 0.017564 0.672E-04 2272.9755 + 120 -263.572079 0.399E-03 0.724327 0.273E-02 0.017578 0.668E-04 2278.0012 + 121 -263.572082 0.396E-03 0.724394 0.270E-02 0.017578 0.663E-04 2290.1154 + 122 -263.572090 0.391E-03 0.724566 0.268E-02 0.017576 0.656E-04 2307.5909 + 123 -263.572038 0.392E-03 0.724332 0.267E-02 0.017566 0.659E-04 2322.5377 + 124 -263.572026 0.389E-03 0.724364 0.264E-02 0.017562 0.654E-04 2328.3548 + 125 -263.572053 0.386E-03 0.724641 0.264E-02 0.017565 0.650E-04 2347.7841 + 126 -263.572050 0.383E-03 0.724694 0.262E-02 0.017563 0.645E-04 2354.8130 + 127 -263.572090 0.382E-03 0.725007 0.262E-02 0.017569 0.642E-04 2376.8070 + 128 -263.572061 0.380E-03 0.724884 0.260E-02 0.017562 0.640E-04 2390.2270 + 131 -263.572062 0.375E-03 0.725018 0.259E-02 0.017560 0.630E-04 2396.7560 + 132 -263.572103 0.375E-03 0.725250 0.258E-02 0.017568 0.630E-04 2418.0939 + 134 -263.572034 0.371E-03 0.724865 0.257E-02 0.017554 0.622E-04 2422.1491 + 135 -263.572020 0.368E-03 0.724805 0.255E-02 0.017551 0.618E-04 2423.7567 + 136 -263.571999 0.366E-03 0.724576 0.255E-02 0.017551 0.614E-04 2432.9612 + 137 -263.572086 0.373E-03 0.725241 0.261E-02 0.017563 0.621E-04 2447.5875 + 138 -263.572113 0.372E-03 0.725367 0.260E-02 0.017568 0.619E-04 2465.2139 + 139 -263.572077 0.371E-03 0.725197 0.258E-02 0.017561 0.618E-04 2472.7269 + 140 -263.572062 0.368E-03 0.725140 0.257E-02 0.017557 0.615E-04 2478.9520 + 141 -263.572028 0.367E-03 0.724948 0.256E-02 0.017550 0.614E-04 2483.7800 + 142 -263.572072 0.368E-03 0.725177 0.255E-02 0.017559 0.617E-04 2493.6929 + 143 -263.572077 0.365E-03 0.725221 0.253E-02 0.017560 0.612E-04 2507.3389 + 144 -263.572058 0.366E-03 0.725113 0.254E-02 0.017557 0.612E-04 2518.2323 + 146 -263.572143 0.366E-03 0.725470 0.252E-02 0.017576 0.619E-04 2531.4510 + 147 -263.572139 0.364E-03 0.725434 0.251E-02 0.017575 0.615E-04 2541.0018 + 148 -263.572131 0.361E-03 0.725304 0.249E-02 0.017576 0.610E-04 2552.4414 + 149 -263.572112 0.360E-03 0.725213 0.248E-02 0.017571 0.608E-04 2569.4468 + 152 -263.572167 0.354E-03 0.725699 0.245E-02 0.017577 0.597E-04 2582.2158 + 153 -263.572198 0.353E-03 0.725804 0.244E-02 0.017584 0.597E-04 2597.6270 + 154 -263.572138 0.356E-03 0.725338 0.246E-02 0.017576 0.598E-04 2606.8848 + 155 -263.572111 0.354E-03 0.725193 0.246E-02 0.017572 0.594E-04 2624.4359 + 156 -263.572091 0.352E-03 0.725068 0.244E-02 0.017569 0.591E-04 2629.0492 + 157 -263.572150 0.355E-03 0.725541 0.247E-02 0.017577 0.593E-04 2633.4468 + 158 -263.572110 0.355E-03 0.725209 0.248E-02 0.017572 0.591E-04 2661.4128 + 160 -263.572082 0.354E-03 0.725105 0.247E-02 0.017566 0.589E-04 2668.8271 + 161 -263.572102 0.352E-03 0.725162 0.246E-02 0.017570 0.587E-04 2671.9186 + 162 -263.572083 0.350E-03 0.724967 0.245E-02 0.017569 0.583E-04 2678.9901 + 163 -263.572062 0.349E-03 0.724761 0.244E-02 0.017566 0.580E-04 2686.4002 + 164 -263.572047 0.347E-03 0.724710 0.243E-02 0.017563 0.578E-04 2689.3902 + 165 -263.572033 0.345E-03 0.724624 0.241E-02 0.017560 0.575E-04 2699.8379 + 167 -263.572016 0.341E-03 0.724488 0.239E-02 0.017557 0.569E-04 2708.2035 + 168 -263.571988 0.340E-03 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294 -263.571910 0.237E-03 0.723550 0.168E-02 0.017547 0.394E-04 3410.2109 + 297 -263.571911 0.235E-03 0.723571 0.166E-02 0.017547 0.392E-04 3421.6573 + 298 -263.571915 0.234E-03 0.723620 0.166E-02 0.017547 0.390E-04 3435.9001 + 301 -263.571944 0.235E-03 0.723804 0.166E-02 0.017552 0.391E-04 3439.4456 + 302 -263.571930 0.235E-03 0.723751 0.166E-02 0.017549 0.391E-04 3447.1190 + 303 -263.571925 0.234E-03 0.723753 0.165E-02 0.017547 0.390E-04 3450.7332 + 307 -263.571929 0.235E-03 0.723770 0.166E-02 0.017548 0.389E-04 3459.2726 + 309 -263.571886 0.236E-03 0.723449 0.167E-02 0.017542 0.389E-04 3461.5280 + 310 -263.571910 0.236E-03 0.723587 0.167E-02 0.017546 0.390E-04 3473.4046 + 311 -263.571913 0.235E-03 0.723566 0.166E-02 0.017548 0.389E-04 3476.9535 + 312 -263.571934 0.235E-03 0.723660 0.166E-02 0.017552 0.390E-04 3489.7380 + 314 -263.571965 0.236E-03 0.723907 0.166E-02 0.017556 0.389E-04 3496.8101 + 316 -263.571980 0.234E-03 0.724059 0.166E-02 0.017557 0.387E-04 3500.5778 + 317 -263.571964 0.234E-03 0.723957 0.165E-02 0.017554 0.386E-04 3506.4514 + 319 -263.571984 0.234E-03 0.724034 0.165E-02 0.017559 0.387E-04 3519.2468 + 321 -263.571972 0.233E-03 0.723935 0.164E-02 0.017557 0.385E-04 3530.2640 + 323 -263.572025 0.235E-03 0.724262 0.165E-02 0.017567 0.388E-04 3535.8688 + 328 -263.572010 0.231E-03 0.724229 0.162E-02 0.017562 0.382E-04 3539.1352 + 329 -263.572017 0.230E-03 0.724302 0.162E-02 0.017563 0.381E-04 3546.2485 + 330 -263.572024 0.230E-03 0.724350 0.161E-02 0.017564 0.380E-04 3547.9155 + 331 -263.571994 0.231E-03 0.724149 0.162E-02 0.017559 0.382E-04 3553.4059 + 332 -263.571993 0.230E-03 0.724177 0.161E-02 0.017559 0.381E-04 3556.9489 + 333 -263.572009 0.230E-03 0.724274 0.161E-02 0.017562 0.381E-04 3575.6508 + 337 -263.571981 0.229E-03 0.724073 0.161E-02 0.017557 0.379E-04 3583.0704 + 338 -263.572012 0.230E-03 0.724289 0.162E-02 0.017562 0.380E-04 3591.8217 + 343 -263.571987 0.229E-03 0.724149 0.161E-02 0.017558 0.377E-04 3598.9861 + 346 -263.571968 0.227E-03 0.724105 0.159E-02 0.017553 0.376E-04 3601.1805 + 347 -263.571995 0.228E-03 0.724259 0.160E-02 0.017558 0.378E-04 3602.2126 + 348 -263.571999 0.228E-03 0.724283 0.159E-02 0.017558 0.377E-04 3610.5394 + 350 -263.571977 0.227E-03 0.724198 0.159E-02 0.017554 0.376E-04 3612.0993 + 351 -263.571994 0.227E-03 0.724336 0.159E-02 0.017557 0.376E-04 3626.9659 + 356 -263.571979 0.224E-03 0.724231 0.157E-02 0.017554 0.372E-04 3633.5248 + 357 -263.571969 0.224E-03 0.724181 0.157E-02 0.017552 0.371E-04 3634.6407 + 358 -263.571954 0.224E-03 0.724073 0.157E-02 0.017550 0.371E-04 3651.8507 + 360 -263.571954 0.223E-03 0.724062 0.156E-02 0.017550 0.369E-04 3656.2379 + 362 -263.571957 0.222E-03 0.724055 0.155E-02 0.017551 0.367E-04 3663.0584 + 364 -263.571930 0.221E-03 0.723851 0.155E-02 0.017548 0.366E-04 3667.8197 + 367 -263.571906 0.218E-03 0.723630 0.151E-02 0.017544 0.364E-04 3682.9603 + 368 -263.571917 0.218E-03 0.723718 0.151E-02 0.017545 0.363E-04 3703.6265 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.754644308232335E-002 + ------- + +.. >>>>> [ RES MEM : 9.392353 GB ] [ VIRT MEM : 21.030056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25758.086106 s ] [ CPU TIME: 3187021.207022 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.371105 GB ] [ VIRT MEM : 21.008564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25758.338064 s ] [ CPU TIME: 3187021.458264 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.46251238 +# PT2 -0.10941327 0.00021598 +# rPT2 -0.10752657 0.00021225 +# +# E+PT2 -263.57192566 0.00021598 +# E+rPT2 -263.57003895 0.00021225 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.258067650056617E-003 + E = -263.462512382071 + Variance = 0.723783393988827 +/- 1.497201624012036E-003 + PT norm = 0.132462987593982 +/- 1.360264793342048E-004 + PT2 = -0.109413274566942 +/- 2.159786045262781E-004 + rPT2 = -0.107526565800289 +/- 2.122542965921455E-004 + E+PT2 = -263.571925656638 +/- 2.159786045262781E-004 + E+rPT2 = -263.570038947871 +/- 2.122542965921455E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.08955987111 + Vee = 296.402177790989 + Vecp = 0.000000000000000E+000 + T = 263.142825527398 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1148 -263.61168212 + -0.1221 -263.60441137 + -0.1276 -263.60912179 + -0.1346 -263.60723510 + -0.1404 -263.61164768 + -0.1539 -263.61061254 + -0.1878 -263.60609491 + =========== =================== + +Wall time: 7:09:33 + diff --git a/output/pyrazine.locfci.out b/output/pyrazine.locfci.out new file mode 100644 index 0000000..70e4512 --- /dev/null +++ b/output/pyrazine.locfci.out @@ -0,0 +1,8059 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 24:08:59 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrazine + + +Task server running : tcp://10.131.9.75:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000303 s ] [ CPU TIME: 0.030012 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047933 s ] [ CPU TIME: 0.317157 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054387 s ] [ CPU TIME: 1.137905 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071094 s ] [ CPU TIME: 3.260331 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109618 s ] [ CPU TIME: 8.151582 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116075 s ] [ CPU TIME: 8.963780 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117026 s ] [ CPU TIME: 9.084918 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117920 s ] [ CPU TIME: 9.198965 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129835 s ] [ CPU TIME: 10.674737 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016979 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135885 s ] [ CPU TIME: 11.426632 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149611 s ] [ CPU TIME: 13.121690 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.150912 s ] [ CPU TIME: 13.289446 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155246 s ] [ CPU TIME: 13.832322 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018902 GB ] [ VIRT MEM : 8.746254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220243 s ] [ CPU TIME: 18.564160 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.223578 s ] [ CPU TIME: 18.838051 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327637 s ] [ CPU TIME: 32.021132 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.332653 s ] [ CPU TIME: 32.659114 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337254 s ] [ CPU TIME: 33.244490 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +N 7.000000 -1.410893 0.000000 0.000000 +N 7.000000 1.410893 0.000000 0.000000 +C 6.000000 -0.695926 1.128146 0.000000 +C 6.000000 -0.695926 -1.128146 0.000000 +C 6.000000 0.695926 1.128146 0.000000 +C 6.000000 0.695926 -1.128146 0.000000 +H 1.000000 -1.244806 2.057184 0.000000 +H 1.000000 -1.244806 -2.057184 0.000000 +H 1.000000 1.244806 2.057184 0.000000 +H 1.000000 1.244806 -2.057184 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0791 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.836784362793 MB + Number of AO integrals : 9730229 + cpu time : 391.928899000000 s + wall time : 3.46627187728882 s ( x 113.069289679190 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.157764 GB ] [ VIRT MEM : 8.943295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.577710 s ] [ CPU TIME: 400.130065 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.087643 GB ] [ VIRT MEM : 12.823689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.702431 s ] [ CPU TIME: 413.556320 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.087643 GB ] [ VIRT MEM : 12.823689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.703402 s ] [ CPU TIME: 413.683787 s ] <<<<< .. + + 39.09091 % in 2.73151302337646 s 121.786685943604 MB + Molecular integrals provided: + Size of MO map 121.786685943604 MB + Number of MO integrals: 7820546 + cpu time : 324.561064000000 s + wall time : 3.13394880294800 s ( x 103.562975787829 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.445812 GB ] [ VIRT MEM : 9.329582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.740627 s ] [ CPU TIME: 728.539598 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.445812 GB ] [ VIRT MEM : 9.329582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.745841 s ] [ CPU TIME: 729.206150 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.445869 GB ] [ VIRT MEM : 9.329582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.768224 s ] [ CPU TIME: 732.049648 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.445869 GB ] [ VIRT MEM : 9.329582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.772732 s ] [ CPU TIME: 732.622479 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.448841 GB ] [ VIRT MEM : 9.332569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.781093 s ] [ CPU TIME: 733.687091 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.449585 GB ] [ VIRT MEM : 9.336479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.814032 s ] [ CPU TIME: 737.870592 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.449585 GB ] [ VIRT MEM : 9.336479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.817261 s ] [ CPU TIME: 738.280796 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.453075 GB ] [ VIRT MEM : 11.463440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.013305 s ] [ CPU TIME: 763.369771 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.453075 GB ] [ VIRT MEM : 11.463440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.014139 s ] [ CPU TIME: 763.479444 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.453075 GB ] [ VIRT MEM : 11.463440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.034823 s ] [ CPU TIME: 765.657996 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.464386 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.130705 s ] [ CPU TIME: 776.845473 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.464523 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.194914 s ] [ CPU TIME: 785.067409 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.464523 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.195787 s ] [ CPU TIME: 785.178913 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.465820 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.268469 s ] [ CPU TIME: 794.475477 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.465820 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.269503 s ] [ CPU TIME: 794.607687 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.465820 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.269750 s ] [ CPU TIME: 794.639361 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820441706551 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.465820 GB ] [ VIRT MEM : 11.523548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.272782 s ] [ CPU TIME: 795.024939 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471550 GB ] [ VIRT MEM : 11.526535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.294249 s ] [ CPU TIME: 797.752832 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.526669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.360686 s ] [ CPU TIME: 806.175860 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.361883 s ] [ CPU TIME: 806.330792 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.362619 s ] [ CPU TIME: 806.423671 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.363616 s ] [ CPU TIME: 806.550834 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.364381 s ] [ CPU TIME: 806.650657 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.365342 s ] [ CPU TIME: 806.771778 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.366290 s ] [ CPU TIME: 806.892493 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.371536 s ] [ CPU TIME: 807.558953 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.372646 s ] [ CPU TIME: 807.698814 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471970 GB ] [ VIRT MEM : 11.529655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.373488 s ] [ CPU TIME: 807.809713 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.519226 GB ] [ VIRT MEM : 11.588306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.383989 s ] [ CPU TIME: 809.109981 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.519226 GB ] [ VIRT MEM : 11.588306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.390791 s ] [ CPU TIME: 809.975836 s ] <<<<< .. + +* Energy of state 1 -262.7000901280694 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.519428 GB ] [ VIRT MEM : 11.588493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.978040 s ] [ CPU TIME: 843.754875 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.519428 GB ] [ VIRT MEM : 11.588493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.978980 s ] [ CPU TIME: 843.755157 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.519428 GB ] [ VIRT MEM : 11.588493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.980274 s ] [ CPU TIME: 843.899256 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.519428 GB ] [ VIRT MEM : 11.588493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.981276 s ] [ CPU TIME: 844.028108 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.519917 GB ] [ VIRT MEM : 11.597477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.982080 s ] [ CPU TIME: 844.132296 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.520138 GB ] [ VIRT MEM : 11.604469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.983537 s ] [ CPU TIME: 844.317968 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7000901280694 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525452 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.040079 s ] [ CPU TIME: 849.624538 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525860 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.173546 s ] [ CPU TIME: 866.706366 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525860 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.174648 s ] [ CPU TIME: 866.849090 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525860 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.175455 s ] [ CPU TIME: 866.953642 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.525860 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.176374 s ] [ CPU TIME: 867.070149 s ] <<<<< .. + + Overlap of perturbed states: + 0.212936628562739 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4743620310700456E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70009013 +# PT2 -0.75039137 0.00000000 +# rPT2 -0.61865669 0.00000000 +# +# E+PT2 -263.45048149 0.00000000 +# E+rPT2 -263.31874682 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.700090128069 + Variance = 2.77233969329431 +/- 0.000000000000000E+000 + PT norm = 0.461450570010200 +/- 0.000000000000000E+000 + PT2 = -0.750391365789856 +/- 0.000000000000000E+000 + rPT2 = -0.618656694933047 +/- 0.000000000000000E+000 + E+PT2 = -263.450481493859 +/- 0.000000000000000E+000 + E+rPT2 = -263.318746823002 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.526096 GB ] [ VIRT MEM : 11.607960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.538151 s ] [ CPU TIME: 870.264870 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 = 209.082044170655 + Ven = -1031.96121310140 + Vee = 297.553908629950 + Vecp = 0.000000000000000E+000 + T = 262.625170172721 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538937 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.562139 s ] [ CPU TIME: 873.231660 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538940 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.566505 s ] [ CPU TIME: 873.779392 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538940 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.571532 s ] [ CPU TIME: 874.412193 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538940 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.989569 s ] [ CPU TIME: 927.486811 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.540379 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.008469 s ] [ CPU TIME: 929.887432 s ] <<<<< .. + +* Energy of state 1 -262.7312433969304 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.540401 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.143665 s ] [ CPU TIME: 947.066696 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.540401 GB ] [ VIRT MEM : 11.654881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.144116 s ] [ CPU TIME: 947.130550 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7312433969304 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.198809500633319 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4551372680692926E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73124340 +# PT2 -0.70978376 0.00000000 +# rPT2 -0.59207385 0.00000000 +# +# E+PT2 -263.44102716 0.00000000 +# E+rPT2 -263.32331725 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.731243396930 + Variance = 2.66401873954730 +/- 0.000000000000000E+000 + PT norm = 0.445880590106050 +/- 0.000000000000000E+000 + PT2 = -0.709783758978733 +/- 0.000000000000000E+000 + rPT2 = -0.592073852103909 +/- 0.000000000000000E+000 + E+PT2 = -263.441027155909 +/- 0.000000000000000E+000 + E+rPT2 = -263.323317249034 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.99982054911 + Vee = 297.506657639567 + Vecp = 0.000000000000000E+000 + T = 262.679875341962 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6187 -263.42511335 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.551018 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.032861 s ] [ CPU TIME: 1037.801642 s ] <<<<< .. + +* Energy of state 1 -262.7657013222868 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.551098 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.863072 s ] [ CPU TIME: 1106.208427 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.551098 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.863511 s ] [ CPU TIME: 1106.266152 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7657013222868 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.185789606052951 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9979968185410931E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76570132 +# PT2 -0.67053048 0.00000000 +# rPT2 -0.56547172 0.00000000 +# +# E+PT2 -263.43623181 0.00000000 +# E+rPT2 -263.33117304 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.765701322287 + Variance = 2.55246312748954 +/- 0.000000000000000E+000 + PT norm = 0.431033184398778 +/- 0.000000000000000E+000 + PT2 = -0.670530482962917 +/- 0.000000000000000E+000 + rPT2 = -0.565471715673796 +/- 0.000000000000000E+000 + E+PT2 = -263.436231805250 +/- 0.000000000000000E+000 + E+rPT2 = -263.331173037961 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.04356405006 + Vee = 297.459869501729 + Vecp = 0.000000000000000E+000 + T = 262.735949055391 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5921 -263.49816062 + -0.6187 -263.46274827 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.555897 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.420860 s ] [ CPU TIME: 1154.475751 s ] <<<<< .. + +* Energy of state 1 -262.7912299004217 +* S^2 of state 1 0.000000000000000 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.555973 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.245751 s ] [ CPU TIME: 1232.516298 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.555973 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.246420 s ] [ CPU TIME: 1232.610954 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7912299004217 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.175316632253413 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1391508094630310 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.79122990 +# PT2 -0.64144309 0.00000000 +# rPT2 -0.54576194 0.00000000 +# +# E+PT2 -263.43267299 0.00000000 +# E+rPT2 -263.33699184 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.791229900422 + Variance = 2.47568729942230 +/- 0.000000000000000E+000 + PT norm = 0.418708290165615 +/- 0.000000000000000E+000 + PT2 = -0.641443088663611 +/- 0.000000000000000E+000 + rPT2 = -0.545761942833894 +/- 0.000000000000000E+000 + E+PT2 = -263.432672989085 +/- 0.000000000000000E+000 + E+rPT2 = -263.336991843256 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.04004087000 + Vee = 297.410180720876 + Vecp = 0.000000000000000E+000 + T = 262.756586078045 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5655 -263.49811407 + -0.5921 -263.49814131 + -0.6187 -263.47492923 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.557758 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.455764 s ] [ CPU TIME: 1403.950931 s ] <<<<< .. + +* Energy of state 1 -262.8230739762452 +* S^2 of state 1 0.7765898659463816E-03 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.557835 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.374856 s ] [ CPU TIME: 1465.114781 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 35 +* Number of unique alpha determinants 35 + +.. >>>>> [ RES MEM : 1.557835 GB ] [ VIRT MEM : 11.672775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.375306 s ] [ CPU TIME: 1465.174935 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8230739762452 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.164628319878204 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1864063298928129 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.82307398 +# PT2 -0.61030026 0.00000000 +# rPT2 -0.52403007 0.00000000 +# +# E+PT2 -263.43337424 0.00000000 +# E+rPT2 -263.34710405 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 7.765898659463816E-004 + E = -262.823073976245 + Variance = 2.38984537518784 +/- 0.000000000000000E+000 + PT norm = 0.405744155691988 +/- 0.000000000000000E+000 + PT2 = -0.610300259370697 +/- 0.000000000000000E+000 + rPT2 = -0.524030069468447 +/- 0.000000000000000E+000 + E+PT2 = -263.433374235616 +/- 0.000000000000000E+000 + E+rPT2 = -263.347104045714 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.00829027744 + Vee = 297.330330644589 + Vecp = 0.000000000000000E+000 + T = 262.772841485948 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5458 -263.59094396 + -0.5655 -263.54871740 + -0.5921 -263.52590048 + -0.6187 -263.50002117 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.559982 GB ] [ VIRT MEM : 11.831020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.299499 s ] [ CPU TIME: 1550.325270 s ] <<<<< .. + +* Energy of state 1 -262.8618066539547 +* S^2 of state 1 0.1344554457563888E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.559986 GB ] [ VIRT MEM : 11.831020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.114690 s ] [ CPU TIME: 1631.474293 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 45 +* Number of unique alpha determinants 45 + +.. >>>>> [ RES MEM : 1.559986 GB ] [ VIRT MEM : 11.831020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.115342 s ] [ CPU TIME: 1631.561496 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8618066539547 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.149526027042365 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2426697640660440 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.86180665 +# PT2 -0.56967505 0.00000000 +# rPT2 -0.49557386 0.00000000 +# +# E+PT2 -263.43148170 0.00000000 +# E+rPT2 -263.35738051 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.344554457563888E-002 + E = -262.861806653955 + Variance = 2.29349937802723 +/- 0.000000000000000E+000 + PT norm = 0.386685954027767 +/- 0.000000000000000E+000 + PT2 = -0.569675049580180 +/- 0.000000000000000E+000 + rPT2 = -0.495573859293910 +/- 0.000000000000000E+000 + E+PT2 = -263.431481703535 +/- 0.000000000000000E+000 + E+rPT2 = -263.357380513249 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.03417052352 + Vee = 297.275497559436 + Vecp = 0.000000000000000E+000 + T = 262.814822139469 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5240 -263.53634843 + -0.5458 -263.55794790 + -0.5655 -263.54761849 + -0.5921 -263.53442868 + -0.6187 -263.51463062 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.563950 GB ] [ VIRT MEM : 12.008907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.783326 s ] [ CPU TIME: 1700.003758 s ] <<<<< .. + +* Energy of state 1 -262.9060452811216 +* S^2 of state 1 0.1149388749358883E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.564095 GB ] [ VIRT MEM : 12.008907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.380205 s ] [ CPU TIME: 1750.473357 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 88 +* Number of unique alpha determinants 88 + +.. >>>>> [ RES MEM : 1.564095 GB ] [ VIRT MEM : 12.008907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.380774 s ] [ CPU TIME: 1750.548601 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9060452811216 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.134956788199968 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3056377376078225 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.90604528 +# PT2 -0.52351358 0.00000000 +# rPT2 -0.46126300 0.00000000 +# +# E+PT2 -263.42955886 0.00000000 +# E+rPT2 -263.36730828 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.149388749358883E-002 + E = -262.906045281122 + Variance = 2.15376819287598 +/- 0.000000000000000E+000 + PT norm = 0.367364652899497 +/- 0.000000000000000E+000 + PT2 = -0.523513576755854 +/- 0.000000000000000E+000 + rPT2 = -0.461263003313230 +/- 0.000000000000000E+000 + E+PT2 = -263.429558857878 +/- 0.000000000000000E+000 + E+rPT2 = -263.367308284435 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.06311770318 + Vee = 297.214827812175 + Vecp = 0.000000000000000E+000 + T = 262.860200439224 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4956 -263.50077373 + -0.5240 -263.51561304 + -0.5458 -263.53222999 + -0.5655 -263.53265185 + -0.5921 -263.52841324 + -0.6187 -263.51673728 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.574127 GB ] [ VIRT MEM : 12.222435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.684569 s ] [ CPU TIME: 1903.514573 s ] <<<<< .. + +* Energy of state 1 -262.9565765302524 +* S^2 of state 1 0.1417255560360622E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.574295 GB ] [ VIRT MEM : 12.222435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.967683 s ] [ CPU TIME: 1939.277987 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 137 +* Number of unique alpha determinants 137 + +.. >>>>> [ RES MEM : 1.574295 GB ] [ VIRT MEM : 12.222435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.968474 s ] [ CPU TIME: 1939.384502 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9565765302524 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.117822651031143 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3756176931167059 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.95657653 +# PT2 -0.47115929 0.00000000 +# rPT2 -0.42149736 0.00000000 +# +# E+PT2 -263.42773582 0.00000000 +# E+rPT2 -263.37807389 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.417255560360622E-002 + E = -262.956576530252 + Variance = 2.00635907123632 +/- 0.000000000000000E+000 + PT norm = 0.343253042275146 +/- 0.000000000000000E+000 + PT2 = -0.471159292995543 +/- 0.000000000000000E+000 + rPT2 = -0.421497356992112 +/- 0.000000000000000E+000 + E+PT2 = -263.427735823248 +/- 0.000000000000000E+000 + E+rPT2 = -263.378073887245 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.06844515871 + Vee = 297.135439028582 + Vecp = 0.000000000000000E+000 + T = 262.894385429220 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4613 -263.49218427 + -0.4956 -263.49582985 + -0.5240 -263.50484358 + -0.5458 -263.51646035 + -0.5655 -263.51957941 + -0.5921 -263.51941592 + -0.6187 -263.51330720 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.593174 GB ] [ VIRT MEM : 12.755829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.656080 s ] [ CPU TIME: 2145.954795 s ] <<<<< .. + +* Energy of state 1 -263.0161471286752 +* S^2 of state 1 0.2209282818563019E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.594082 GB ] [ VIRT MEM : 12.755829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.724822 s ] [ CPU TIME: 2213.591268 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 210 +* Number of unique alpha determinants 210 + +.. >>>>> [ RES MEM : 1.594200 GB ] [ VIRT MEM : 12.755829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.725667 s ] [ CPU TIME: 2213.699581 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0161471286752 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 9.970043367981822E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4543549794319696 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.01614713 +# PT2 -0.41354479 0.00000000 +# rPT2 -0.37605222 0.00000000 +# +# E+PT2 -263.42969192 0.00000000 +# E+rPT2 -263.39219935 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.209282818563019E-002 + E = -263.016147128675 + Variance = 1.83674262393204 +/- 0.000000000000000E+000 + PT norm = 0.315753754815075 +/- 0.000000000000000E+000 + PT2 = -0.413544790734774 +/- 0.000000000000000E+000 + rPT2 = -0.376052221195340 +/- 0.000000000000000E+000 + E+PT2 = -263.429691919410 +/- 0.000000000000000E+000 + E+rPT2 = -263.392199349871 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.09002694816 + Vee = 297.058627401733 + Vecp = 0.000000000000000E+000 + T = 262.933208247095 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4215 -263.50908560 + -0.4613 -263.50195093 + -0.4956 -263.50076136 + -0.5240 -263.50465656 + -0.5458 -263.51162099 + -0.5655 -263.51426088 + -0.5921 -263.51494400 + =========== =================== + +* Number of unique alpha determinants 371 +* Number of unique beta determinants 371 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.602337 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.236429 s ] [ CPU TIME: 2527.872223 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.237480 s ] [ CPU TIME: 2528.008130 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.238447 s ] [ CPU TIME: 2528.130205 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.239715 s ] [ CPU TIME: 2528.290941 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.241665 s ] [ CPU TIME: 2528.539502 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.602432 GB ] [ VIRT MEM : 12.771465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.241915 s ] [ CPU TIME: 2528.573793 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3883823752403259E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0161471287 0.022093 0.165E-01 + 1 -263.0814816060 0.021218 0.289E-03 + 2 -263.0825502150 0.021316 0.130E-04 + 3 -263.0826022800 0.021317 0.954E-06 + 4 -263.0826053420 0.021335 0.763E-07 + 5 -263.0826056164 0.021342 0.388E-08 + 6 -263.0826056325 0.021343 0.219E-09 + 7 -263.0826056333 0.021343 0.107E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.603935 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.265477 s ] [ CPU TIME: 2531.577046 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.603935 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.265771 s ] [ CPU TIME: 2531.615645 s ] <<<<< .. + +* Energy of state 1 -263.0826056333452 +* S^2 of state 1 0.2134276490209471E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.604004 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.995172 s ] [ CPU TIME: 2605.136605 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.604004 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.002665 s ] [ CPU TIME: 2606.092301 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0826056333452 + +.. >>>>> [ RES MEM : 1.604050 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.004810 s ] [ CPU TIME: 2606.367388 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + +.. >>>>> [ RES MEM : 1.604050 GB ] [ VIRT MEM : 12.772522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.010771 s ] [ CPU TIME: 2607.127038 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493647128343582E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.437378 0.523E-03 1.650344 0.275E-02 0.082365 0.108E-03 1.5377 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.232202501762377E-002 + ------- + +.. >>>>> [ RES MEM : 1.625076 GB ] [ VIRT MEM : 12.788162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.004157 s ] [ CPU TIME: 2850.473924 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.625076 GB ] [ VIRT MEM : 12.788162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.010320 s ] [ CPU TIME: 2851.262665 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5368267392468592 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.08260563 +# PT2 -0.35447529 0.00015109 +# rPT2 -0.32751370 0.00013960 +# +# E+PT2 -263.43708092 0.00015109 +# E+rPT2 -263.41011933 0.00013960 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.134276490209471E-002 + E = -263.082605633345 + Variance = 1.64813451104942 +/- 7.658096766484021E-004 + PT norm = 0.286918150380250 +/- 5.192002151317949E-005 + PT2 = -0.354475286577024 +/- 1.510907577033083E-004 + rPT2 = -0.327513695908805 +/- 1.395987092666326E-004 + E+PT2 = -263.437080919922 +/- 1.510907577033083E-004 + E+rPT2 = -263.410119329254 +/- 1.395987092666326E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.10198072544 + Vee = 296.971360741829 + Vecp = 0.000000000000000E+000 + T = 262.965970179614 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3761 -263.53103439 + -0.4215 -263.52145436 + -0.4613 -263.51386355 + -0.4956 -263.51033370 + -0.5240 -263.51093240 + -0.5458 -263.51446564 + -0.5655 -263.51585900 + =========== =================== + +* Number of unique alpha determinants 629 +* Number of unique beta determinants 629 + +.. >>>>> [ RES MEM : 1.626404 GB ] [ VIRT MEM : 12.788162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.263592 s ] [ CPU TIME: 2883.425925 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7030956447124481E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0826056333 0.021343 0.165E-01 + 1 -263.1477283391 0.020420 0.273E-03 + 2 -263.1488141472 0.020389 0.127E-04 + 3 -263.1488622197 0.020502 0.991E-06 + 4 -263.1488651237 0.020526 0.992E-07 + 5 -263.1488653954 0.020529 0.423E-08 + 6 -263.1488654125 0.020527 0.292E-09 + 7 -263.1488654137 0.020527 0.202E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.627663 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.288720 s ] [ CPU TIME: 2886.636615 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.627663 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.288981 s ] [ CPU TIME: 2886.676177 s ] <<<<< .. + +* Energy of state 1 -263.1488654137034 +* S^2 of state 1 0.2052715748005303E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.627811 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.661292 s ] [ CPU TIME: 2933.131405 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.627811 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.666625 s ] [ CPU TIME: 2933.811618 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1488654137034 + +.. >>>>> [ RES MEM : 1.627907 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.668600 s ] [ CPU TIME: 2934.064992 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + +.. >>>>> [ RES MEM : 1.627907 GB ] [ VIRT MEM : 12.790619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.673191 s ] [ CPU TIME: 2934.652215 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949058085680008E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.446791 0.145E-03 1.469306 0.423E-03 0.065958 0.325E-04 2.3403 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.596468581530526E-002 + ------- + +.. >>>>> [ RES MEM : 1.668797 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.496801 s ] [ CPU TIME: 3281.917009 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.668797 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.501344 s ] [ CPU TIME: 3282.502095 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6145805913565178 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.14886541 +# PT2 -0.29805107 0.00016527 +# rPT2 -0.27960689 0.00015504 +# +# E+PT2 -263.44691648 0.00016527 +# E+rPT2 -263.42847230 0.00015504 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.052715748005303E-002 + E = -263.148865413703 + Variance = 1.47080693328940 +/- 1.364356542457965E-003 + PT norm = 0.256835912238350 +/- 4.135416169325990E-005 + PT2 = -0.298051066757369 +/- 1.652722526603732E-004 + rPT2 = -0.279606886347651 +/- 1.550447729269421E-004 + E+PT2 = -263.446916480461 +/- 1.652722526603732E-004 + E+rPT2 = -263.428472300051 +/- 1.550447729269421E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.10609505515 + Vee = 296.876047149085 + Vecp = 0.000000000000000E+000 + T = 262.999138321710 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3275 -263.53558895 + -0.3761 -263.53351531 + -0.4215 -263.52752761 + -0.4613 -263.52153104 + -0.4956 -263.51784383 + -0.5240 -263.51710369 + -0.5458 -263.51876032 + =========== =================== + +* Number of unique alpha determinants 1151 +* Number of unique beta determinants 1150 + +.. >>>>> [ RES MEM : 1.673386 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.883032 s ] [ CPU TIME: 3330.977297 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1335671544075012E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1488654137 0.020527 0.160E-01 + 1 -263.2132243550 0.017497 0.404E-03 + 2 -263.2147431613 0.017791 0.499E-04 + 3 -263.2148582013 0.017710 0.112E-04 + 4 -263.2148738709 0.017823 0.706E-06 + 5 -263.2148757087 0.017839 0.352E-07 + 6 -263.2148758410 0.017840 0.308E-08 + 7 -263.2148758529 0.017839 0.322E-09 + 8 -263.2148758541 0.017838 0.253E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.680038 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.933450 s ] [ CPU TIME: 3337.411703 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.680038 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.933760 s ] [ CPU TIME: 3337.455702 s ] <<<<< .. + +* Energy of state 1 -263.2148758541010 +* S^2 of state 1 0.1783834738637887E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.680073 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.454477 s ] [ CPU TIME: 3401.843019 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.680073 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.458657 s ] [ CPU TIME: 3402.377079 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2148758541010 + +.. >>>>> [ RES MEM : 1.680443 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.461261 s ] [ CPU TIME: 3402.711790 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + +.. >>>>> [ RES MEM : 1.680443 GB ] [ VIRT MEM : 12.848053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.464053 s ] [ CPU TIME: 3403.068117 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085983529686928 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.461655 0.256E-03 1.310096 0.169E-02 0.051291 0.777E-04 4.3492 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.133351126973679E-002 + ------- + +.. >>>>> [ RES MEM : 1.798447 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.270902 s ] [ CPU TIME: 4010.952032 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.798447 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.273731 s ] [ CPU TIME: 4011.314950 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6853757017686726 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.21487585 +# PT2 -0.24703553 0.00014246 +# rPT2 -0.23497351 0.00013551 +# +# E+PT2 -263.46191138 0.00014246 +# E+rPT2 -263.44984937 0.00013551 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.783834738637887E-002 + E = -263.214875854101 + Variance = 1.31159432159474 +/- 1.216395855330248E-003 + PT norm = 0.226568998915864 +/- 4.201533178115531E-005 + PT2 = -0.247035530557789 +/- 1.424618238063464E-004 + rPT2 = -0.234973514978548 +/- 1.355058335715844E-004 + E+PT2 = -263.461911384659 +/- 1.424618238063464E-004 + E+rPT2 = -263.449849369080 +/- 1.355058335715844E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.10771521747 + Vee = 296.786444978362 + Vecp = 0.000000000000000E+000 + T = 263.024350214357 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2796 -263.56238949 + -0.3275 -263.54983335 + -0.3761 -263.54366591 + -0.4215 -263.53729282 + -0.4613 -263.53141486 + -0.4956 -263.52735230 + -0.5240 -263.52563959 + =========== =================== + +* Number of unique alpha determinants 2061 +* Number of unique beta determinants 2059 + +.. >>>>> [ RES MEM : 1.799244 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.535218 s ] [ CPU TIME: 4044.538438 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2530487626791000E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2148758541 0.017838 0.147E-01 + 1 -263.2752572004 0.014528 0.336E-03 + 2 -263.2766174693 0.014959 0.271E-04 + 3 -263.2767097113 0.014841 0.439E-05 + 4 -263.2767206441 0.014810 0.360E-06 + 5 -263.2767220723 0.014799 0.355E-07 + 6 -263.2767222184 0.014798 0.344E-08 + 7 -263.2767222326 0.014798 0.320E-09 + 8 -263.2767222339 0.014798 0.323E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.808876 GB ] [ VIRT MEM : 12.966007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.639899 s ] [ CPU TIME: 4057.927333 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.805832 GB ] [ VIRT MEM : 12.961113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.640726 s ] [ CPU TIME: 4058.035767 s ] <<<<< .. + +* Energy of state 1 -263.2767222339187 +* S^2 of state 1 0.1479773204970429E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.799759 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.372191 s ] [ CPU TIME: 4147.519791 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.799759 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.376136 s ] [ CPU TIME: 4148.025342 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.2767222339187 + +.. >>>>> [ RES MEM : 1.800591 GB ] [ VIRT MEM : 12.957500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.379676 s ] [ CPU TIME: 4148.475858 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.796883 GB ] [ VIRT MEM : 12.953766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.381241 s ] [ CPU TIME: 4148.678676 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10582 +* Number of fragmented tasks 342 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796485662460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.477829 0.115E-02 1.162772 0.139E-01 0.038525 0.704E-04 5.0500 + 20 -263.478018 0.301E-03 1.167261 0.280E-02 0.038504 0.339E-04 6.4421 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.848966253893511E-002 + ------- + +.. >>>>> [ RES MEM : 2.045822 GB ] [ VIRT MEM : 13.192554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.425135 s ] [ CPU TIME: 5046.343441 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.045822 GB ] [ VIRT MEM : 13.192554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.426469 s ] [ CPU TIME: 5046.516972 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7475787650771912 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.27672223 +# PT2 -0.20117060 0.00025708 +# rPT2 -0.19371459 0.00024755 +# +# E+PT2 -263.47789283 0.00025708 +# E+rPT2 -263.47043682 0.00024755 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.479773204970429E-002 + E = -263.276722233919 + Variance = 1.16615447128678 +/- 2.537665650466443E-003 + PT norm = 0.196187824644994 +/- 6.969483930515490E-005 + PT2 = -0.201170596414792 +/- 2.570756626725005E-004 + rPT2 = -0.193714587319977 +/- 2.475476376375217E-004 + E+PT2 = -263.477892830334 +/- 2.570756626725005E-004 + E+rPT2 = -263.470436821239 +/- 2.475476376375217E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.12855691764 + Vee = 296.722488351747 + Vecp = 0.000000000000000E+000 + T = 263.047302161320 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2350 -263.56709687 + -0.2796 -263.56490615 + -0.3275 -263.55695957 + -0.3761 -263.55111120 + -0.4215 -263.54525153 + -0.4613 -263.53983396 + -0.4956 -263.53580983 + =========== =================== + +* Number of unique alpha determinants 4012 +* Number of unique beta determinants 4011 + +.. >>>>> [ RES MEM : 2.046970 GB ] [ VIRT MEM : 13.188644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.810255 s ] [ CPU TIME: 5095.283260 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4988880828022957E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2767222339 0.014798 0.117E-01 + 1 -263.3266441611 0.009998 0.294E-03 + 2 -263.3277729610 0.010328 0.357E-04 + 3 -263.3278548747 0.010313 0.660E-05 + 4 -263.3278667226 0.010334 0.666E-06 + 5 -263.3278688056 0.010328 0.552E-07 + 6 -263.3278690483 0.010324 0.605E-08 + 7 -263.3278690764 0.010322 0.731E-09 + 8 -263.3278690796 0.010322 0.873E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.062946 GB ] [ VIRT MEM : 13.215031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.002177 s ] [ CPU TIME: 5119.841882 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.053780 GB ] [ VIRT MEM : 13.199390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.003818 s ] [ CPU TIME: 5120.057030 s ] <<<<< .. + +* Energy of state 1 -263.3278690795722 +* S^2 of state 1 0.1032168603101745E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.055031 GB ] [ VIRT MEM : 13.199390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.111874 s ] [ CPU TIME: 5203.621722 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.055031 GB ] [ VIRT MEM : 13.199390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.118492 s ] [ CPU TIME: 5204.469775 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.3278690795722 + +.. >>>>> [ RES MEM : 2.046791 GB ] [ VIRT MEM : 13.190933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.125179 s ] [ CPU TIME: 5205.325424 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.043297 GB ] [ VIRT MEM : 13.187199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.126773 s ] [ CPU TIME: 5205.530411 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21200 +* Number of fragmented tasks 360 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.491328 0.635E-03 1.032634 0.652E-02 0.028554 0.610E-04 6.2214 + 18 -263.492570 0.368E-03 1.042752 0.371E-02 0.028711 0.467E-04 7.6046 + 22 -263.492930 0.369E-03 1.046381 0.361E-02 0.028747 0.455E-04 8.6950 + 27 -263.492880 0.270E-03 1.045704 0.269E-02 0.028746 0.334E-04 9.8834 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.874999512242698E-002 + ------- + +.. >>>>> [ RES MEM : 2.471264 GB ] [ VIRT MEM : 13.610600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.940219 s ] [ CPU TIME: 6585.687371 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.471264 GB ] [ VIRT MEM : 13.610600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.942085 s ] [ CPU TIME: 6585.928075 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7957079951579881 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.32786908 +# PT2 -0.16503989 0.00025678 +# rPT2 -0.16042760 0.00024960 +# +# E+PT2 -263.49290897 0.00025678 +# E+rPT2 -263.48829668 0.00024960 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.032168603101745E-002 + E = -263.327869079572 + Variance = 1.04590671857336 +/- 2.479433861526772E-003 + PT norm = 0.169558235194953 +/- 9.756606499427977E-005 + PT2 = -0.165039888879431 +/- 2.567750862839732E-004 + rPT2 = -0.160427596269189 +/- 2.495991130025867E-004 + E+PT2 = -263.492908968452 +/- 2.567750862839732E-004 + E+rPT2 = -263.488296675841 +/- 2.495991130025867E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.12669947536 + Vee = 296.655582757068 + Vecp = 0.000000000000000E+000 + T = 263.061203468061 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1937 -263.57437275 + -0.2350 -263.57067762 + -0.2796 -263.56804464 + -0.3275 -263.56197797 + -0.3761 -263.55678226 + -0.4215 -263.55154160 + -0.4613 -263.54664477 + =========== =================== + +* Number of unique alpha determinants 7702 +* Number of unique beta determinants 7701 + +.. >>>>> [ RES MEM : 2.474354 GB ] [ VIRT MEM : 13.610600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.532172 s ] [ CPU TIME: 6649.215070 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9794389829039574E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3278690796 0.010322 0.849E-02 + 1 -263.3660270823 0.006314 0.264E-03 + 2 -263.3669097568 0.006479 0.505E-04 + 3 -263.3669829845 0.006467 0.511E-05 + 4 -263.3669943141 0.006475 0.317E-06 + 5 -263.3669956676 0.006472 0.372E-07 + 6 -263.3669958421 0.006471 0.570E-08 + 7 -263.3669958693 0.006470 0.853E-09 + 8 -263.3669958731 0.006470 0.112E-09 + 9 -263.3669958736 0.006470 0.148E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.507462 GB ] [ VIRT MEM : 13.664322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.136188 s ] [ CPU TIME: 6726.522183 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.487331 GB ] [ VIRT MEM : 13.632088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.139090 s ] [ CPU TIME: 6726.898337 s ] <<<<< .. + +* Energy of state 1 -263.3669958735815 +* S^2 of state 1 0.6469919139805163E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.467014 GB ] [ VIRT MEM : 13.611481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.194778 s ] [ CPU TIME: 6807.839334 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.468155 GB ] [ VIRT MEM : 13.611481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.203930 s ] [ CPU TIME: 6809.011891 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.3669958735815 + +.. >>>>> [ RES MEM : 2.468861 GB ] [ VIRT MEM : 13.611481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.211625 s ] [ CPU TIME: 6809.990543 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.468861 GB ] [ VIRT MEM : 13.611481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.212872 s ] [ CPU TIME: 6810.158313 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47738 +* Number of fragmented tasks 5704 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.505515 0.222E-02 0.947130 0.151E-01 0.022004 0.347E-03 8.2860 + 14 -263.505993 0.598E-03 0.955823 0.504E-02 0.021998 0.810E-04 9.4629 + 17 -263.506345 0.546E-03 0.959556 0.486E-02 0.022028 0.691E-04 10.6905 + 20 -263.506229 0.474E-03 0.957878 0.436E-02 0.022024 0.587E-04 11.7012 + 24 -263.506304 0.407E-03 0.957633 0.367E-02 0.022047 0.535E-04 12.7737 + 28 -263.506014 0.351E-03 0.954561 0.317E-02 0.022021 0.459E-04 14.3156 + 31 -263.505764 0.388E-03 0.952651 0.369E-02 0.021985 0.435E-04 15.5582 + 34 -263.505774 0.312E-03 0.952446 0.301E-02 0.021991 0.352E-04 16.7143 + 39 -263.505810 0.283E-03 0.953115 0.277E-02 0.021989 0.312E-04 17.8893 + 42 -263.505828 0.234E-03 0.953448 0.227E-02 0.021989 0.264E-04 18.9667 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.198321741568243E-002 + ------- + +.. >>>>> [ RES MEM : 3.109711 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.221567 s ] [ CPU TIME: 9362.406928 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.109711 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.222943 s ] [ CPU TIME: 9362.587690 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8302010512377913 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.36699587 +# PT2 -0.13878857 0.00022296 +# rPT2 -0.13580318 0.00021816 +# +# E+PT2 -263.50578444 0.00022296 +# E+rPT2 -263.50279905 0.00021816 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.469919139805163E-003 + E = -263.366995873582 + Variance = 0.953099781883719 +/- 2.159616130892739E-003 + PT norm = 0.148267384868293 +/- 8.702314839142100E-005 + PT2 = -0.138788570857836 +/- 2.229603155588007E-004 + rPT2 = -0.135803180025592 +/- 2.181643609790449E-004 + E+PT2 = -263.505784444439 +/- 2.229603155588007E-004 + E+rPT2 = -263.502799053607 +/- 2.181643609790449E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.16992720804 + Vee = 296.628154075703 + Vecp = 0.000000000000000E+000 + T = 263.092733088101 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1604 -263.58277939 + -0.1937 -263.57823474 + -0.2350 -263.57427584 + -0.2796 -263.57133225 + -0.3275 -263.56614071 + -0.3761 -263.56142873 + -0.4215 -263.55668038 + =========== =================== + +* Number of unique alpha determinants 14653 +* Number of unique beta determinants 14652 + +.. >>>>> [ RES MEM : 3.116566 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.482885 s ] [ CPU TIME: 9395.779576 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1918022856116295 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3669958736 0.006470 0.566E-02 + 1 -263.3947816560 0.004481 0.273E-03 + 2 -263.3955091272 0.004620 0.581E-04 + 3 -263.3955952296 0.004637 0.440E-05 + 4 -263.3956079021 0.004646 0.332E-06 + 5 -263.3956094133 0.004650 0.427E-07 + 6 -263.3956096060 0.004651 0.661E-08 + 7 -263.3956096364 0.004651 0.113E-08 + 8 -263.3956096414 0.004651 0.182E-09 + 9 -263.3956096422 0.004651 0.299E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.211311 GB ] [ VIRT MEM : 14.341602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.179491 s ] [ CPU TIME: 9612.351349 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.171024 GB ] [ VIRT MEM : 14.277142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.184567 s ] [ CPU TIME: 9613.003615 s ] <<<<< .. + +* Energy of state 1 -263.3956096421624 +* S^2 of state 1 0.4650800546200077E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.134098 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.892152 s ] [ CPU TIME: 9727.008531 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.134518 GB ] [ VIRT MEM : 14.234169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.907528 s ] [ CPU TIME: 9728.978142 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3956096421624 + +.. >>>>> [ RES MEM : 3.148624 GB ] [ VIRT MEM : 14.247692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.926377 s ] [ CPU TIME: 9731.390490 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.148624 GB ] [ VIRT MEM : 14.247692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.927891 s ] [ CPU TIME: 9731.587117 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 98474 +* Number of fragmented tasks 7137 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.515529 0.115E-02 0.870785 0.996E-02 0.017620 0.144E-03 8.4120 + 5 -263.515794 0.502E-03 0.874505 0.517E-02 0.017638 0.544E-04 10.2732 + 6 -263.515973 0.631E-03 0.877388 0.605E-02 0.017640 0.765E-04 12.0745 + 8 -263.515559 0.585E-03 0.873417 0.580E-02 0.017593 0.717E-04 14.3280 + 9 -263.515793 0.431E-03 0.875690 0.445E-02 0.017617 0.531E-04 15.5684 + 12 -263.515955 0.509E-03 0.877417 0.474E-02 0.017634 0.639E-04 17.2874 + 14 -263.515836 0.441E-03 0.875915 0.416E-02 0.017625 0.548E-04 18.9457 + 17 -263.515759 0.387E-03 0.874881 0.366E-02 0.017621 0.484E-04 20.2418 + 19 -263.515781 0.337E-03 0.875536 0.357E-02 0.017616 0.409E-04 22.3118 + 21 -263.515830 0.345E-03 0.876466 0.398E-02 0.017615 0.376E-04 23.4079 + 23 -263.515881 0.310E-03 0.877501 0.353E-02 0.017610 0.344E-04 24.6068 + 25 -263.515787 0.308E-03 0.876377 0.356E-02 0.017603 0.325E-04 25.7952 + 27 -263.515817 0.301E-03 0.876736 0.327E-02 0.017606 0.343E-04 26.9849 + 29 -263.516083 0.336E-03 0.878657 0.332E-02 0.017643 0.413E-04 28.8565 + 30 -263.516183 0.340E-03 0.879460 0.331E-02 0.017655 0.417E-04 29.8607 + 32 -263.516098 0.304E-03 0.878482 0.312E-02 0.017648 0.329E-04 31.1733 + 34 -263.516143 0.306E-03 0.878517 0.305E-02 0.017658 0.343E-04 32.4152 + 37 -263.516134 0.295E-03 0.878309 0.287E-02 0.017658 0.342E-04 33.7920 + 40 -263.516091 0.273E-03 0.877934 0.264E-02 0.017653 0.315E-04 35.0420 + 42 -263.516063 0.257E-03 0.877924 0.253E-02 0.017645 0.283E-04 36.4595 + 43 -263.516031 0.253E-03 0.877685 0.248E-02 0.017641 0.280E-04 37.5332 + 47 -263.516022 0.224E-03 0.877619 0.231E-02 0.017639 0.232E-04 38.9404 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.764524585565338E-002 + ------- + +.. >>>>> [ RES MEM : 4.545261 GB ] [ VIRT MEM : 15.655922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.262760 s ] [ CPU TIME: 14877.059753 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.545261 GB ] [ VIRT MEM : 15.655922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.264801 s ] [ CPU TIME: 14877.324551 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8540571862447690 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39560964 +# PT2 -0.12044086 0.00022037 +# rPT2 -0.11835250 0.00021655 +# +# E+PT2 -263.51605050 0.00022037 +# E+rPT2 -263.51396214 0.00021655 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.650800546200077E-003 + E = -263.395609642162 + Variance = 0.877652674005695 +/- 2.245559733939738E-003 + PT norm = 0.132835408892559 +/- 8.642700664541849E-005 + PT2 = -0.120440858353010 +/- 2.203709859372738E-004 + rPT2 = -0.118352499403406 +/- 2.165499095433617E-004 + E+PT2 = -263.516050500515 +/- 2.203709859372738E-004 + E+rPT2 = -263.513962141566 +/- 2.165499095433617E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.19214937741 + Vee = 296.590293283618 + Vecp = 0.000000000000000E+000 + T = 263.124202280974 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1358 -263.58967147 + -0.1604 -263.58579178 + -0.1937 -263.58140799 + -0.2350 -263.57740111 + -0.2796 -263.57430862 + -0.3275 -263.56961692 + -0.3761 -263.56525931 + =========== =================== + +* Number of unique alpha determinants 26849 +* Number of unique beta determinants 26850 + +.. >>>>> [ RES MEM : 4.535816 GB ] [ VIRT MEM : 15.642025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.282868 s ] [ CPU TIME: 15007.148825 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3705696277320385 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3956096422 0.004651 0.374E-02 + 1 -263.4160481524 0.003157 0.270E-03 + 2 -263.4165832520 0.003207 0.496E-04 + 3 -263.4166704426 0.003208 0.351E-05 + 4 -263.4166836378 0.003196 0.384E-06 + 5 -263.4166857237 0.003194 0.769E-07 + 6 -263.4166861289 0.003194 0.171E-07 + 7 -263.4166862151 0.003194 0.312E-08 + 8 -263.4166862293 0.003194 0.496E-09 + 9 -263.4166862316 0.003194 0.805E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.610794 GB ] [ VIRT MEM : 15.784096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.432608 s ] [ CPU TIME: 15794.869172 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.452099 GB ] [ VIRT MEM : 15.569241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.449929 s ] [ CPU TIME: 15797.106314 s ] <<<<< .. + +* Energy of state 1 -263.4166862315810 +* S^2 of state 1 0.3193836030289173E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.450809 GB ] [ VIRT MEM : 15.569241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.696000 s ] [ CPU TIME: 15893.896666 s ] <<<<< .. + +* Number of generators 163838 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.450813 GB ] [ VIRT MEM : 15.569241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.737806 s ] [ CPU TIME: 15899.248805 s ] <<<<< .. + +* Number of selectors 163838 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.4166862315810 + +.. >>>>> [ RES MEM : 4.468479 GB ] [ VIRT MEM : 15.585690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.775075 s ] [ CPU TIME: 15904.018733 s ] <<<<< .. + +* Number of generators 163838 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.468636 GB ] [ VIRT MEM : 15.585690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.777839 s ] [ CPU TIME: 15904.372344 s ] <<<<< .. + +* Number of selectors 163838 +* pt2_n_tasks_max 17 +* Number of tasks 193502 +* Number of fragmented tasks 8211 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310272112489 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.523459 0.996E-03 0.810795 0.119E-01 0.014795 0.553E-04 16.7870 + 4 -263.523731 0.876E-03 0.811529 0.893E-02 0.014852 0.877E-04 20.6847 + 5 -263.522708 0.128E-02 0.801266 0.129E-01 0.014749 0.129E-03 24.1840 + 6 -263.522599 0.999E-03 0.798463 0.105E-01 0.014770 0.107E-03 27.6408 + 7 -263.522683 0.837E-03 0.800643 0.896E-02 0.014759 0.931E-04 30.4232 + 8 -263.522899 0.743E-03 0.802405 0.770E-02 0.014785 0.854E-04 33.5595 + 9 -263.523221 0.689E-03 0.805514 0.710E-02 0.014822 0.791E-04 36.4581 + 10 -263.523952 0.941E-03 0.813105 0.988E-02 0.014895 0.988E-04 37.4608 + 11 -263.523838 0.851E-03 0.812408 0.899E-02 0.014876 0.890E-04 38.5797 + 12 -263.523504 0.847E-03 0.807781 0.910E-02 0.014867 0.833E-04 40.3532 + 13 -263.523612 0.785E-03 0.808804 0.842E-02 0.014876 0.770E-04 41.6795 + 14 -263.523656 0.727E-03 0.809397 0.781E-02 0.014878 0.712E-04 43.6094 + 15 -263.523763 0.724E-03 0.809752 0.742E-02 0.014902 0.807E-04 45.2499 + 17 -263.523880 0.654E-03 0.810168 0.635E-02 0.014925 0.755E-04 46.4229 + 18 -263.523876 0.616E-03 0.810372 0.598E-02 0.014920 0.713E-04 48.5931 + 19 -263.524018 0.599E-03 0.811733 0.582E-02 0.014933 0.687E-04 50.8531 + 20 -263.524042 0.577E-03 0.811867 0.554E-02 0.014935 0.668E-04 52.7556 + 22 -263.524081 0.532E-03 0.812551 0.515E-02 0.014932 0.614E-04 54.5950 + 24 -263.524158 0.497E-03 0.814091 0.489E-02 0.014929 0.571E-04 56.3844 + 25 -263.524191 0.478E-03 0.814503 0.470E-02 0.014931 0.548E-04 57.9631 + 27 -263.524478 0.491E-03 0.817311 0.485E-02 0.014961 0.547E-04 60.6837 + 28 -263.524625 0.495E-03 0.818656 0.486E-02 0.014976 0.550E-04 62.5145 + 29 -263.524646 0.504E-03 0.818882 0.488E-02 0.014979 0.572E-04 64.1297 + 30 -263.524595 0.490E-03 0.818353 0.474E-02 0.014975 0.554E-04 65.9065 + 32 -263.524622 0.459E-03 0.818813 0.440E-02 0.014974 0.523E-04 68.4180 + 34 -263.524724 0.428E-03 0.819568 0.414E-02 0.014987 0.482E-04 71.2365 + 35 -263.524771 0.418E-03 0.820108 0.406E-02 0.014992 0.471E-04 72.2374 + 37 -263.524753 0.391E-03 0.819773 0.380E-02 0.014992 0.436E-04 73.5414 + 39 -263.524582 0.375E-03 0.818083 0.371E-02 0.014975 0.407E-04 75.5415 + 41 -263.524523 0.384E-03 0.817820 0.377E-02 0.014965 0.417E-04 77.3168 + 42 -263.524557 0.376E-03 0.818033 0.368E-02 0.014970 0.410E-04 78.7026 + 43 -263.524571 0.367E-03 0.818274 0.360E-02 0.014970 0.398E-04 80.1321 + 45 -263.524538 0.342E-03 0.817757 0.341E-02 0.014971 0.365E-04 81.5790 + 47 -263.524551 0.320E-03 0.817967 0.315E-02 0.014969 0.352E-04 83.3029 + 49 -263.524436 0.285E-03 0.817110 0.277E-02 0.014953 0.325E-04 84.5317 + 50 -263.524399 0.282E-03 0.816848 0.273E-02 0.014948 0.323E-04 85.8106 + 52 -263.524354 0.279E-03 0.816363 0.266E-02 0.014943 0.326E-04 87.0517 + 54 -263.524374 0.260E-03 0.816470 0.249E-02 0.014947 0.303E-04 88.6491 + 56 -263.524370 0.250E-03 0.816491 0.240E-02 0.014946 0.292E-04 89.6608 + 60 -263.524370 0.250E-03 0.816782 0.239E-02 0.014941 0.295E-04 91.4446 + 62 -263.524422 0.245E-03 0.817384 0.235E-02 0.014946 0.288E-04 92.7800 + 65 -263.524400 0.236E-03 0.817244 0.226E-02 0.014942 0.278E-04 94.0537 + 68 -263.524207 0.241E-03 0.815425 0.229E-02 0.014921 0.282E-04 95.1576 + 70 -263.524303 0.246E-03 0.816467 0.237E-02 0.014930 0.284E-04 96.4592 + 73 -263.524306 0.226E-03 0.816184 0.222E-02 0.014935 0.259E-04 97.6630 + 74 -263.524310 0.223E-03 0.816281 0.219E-02 0.014934 0.256E-04 98.7094 + 76 -263.524273 0.220E-03 0.815988 0.216E-02 0.014930 0.254E-04 99.9251 + 78 -263.524238 0.219E-03 0.815621 0.213E-02 0.014926 0.253E-04 101.6889 + 81 -263.524246 0.215E-03 0.815480 0.208E-02 0.014930 0.249E-04 102.9520 + 84 -263.524190 0.210E-03 0.815071 0.203E-02 0.014922 0.245E-04 104.4991 + 85 -263.524230 0.212E-03 0.815501 0.205E-02 0.014926 0.245E-04 105.5561 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.492620676152105E-002 + ------- + +.. >>>>> [ RES MEM : 5.402462 GB ] [ VIRT MEM : 16.660500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.236184 s ] [ CPU TIME: 29478.475981 s ] <<<<< .. + +* Number of generators 163838 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.402462 GB ] [ VIRT MEM : 16.660500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.243474 s ] [ CPU TIME: 29479.408947 s ] <<<<< .. + +* Number of selectors 163838 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8707206741773564 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41668623 +# PT2 -0.10754379 0.00021155 +# rPT2 -0.10596218 0.00020844 +# +# E+PT2 -263.52423002 0.00021155 +# E+rPT2 -263.52264841 0.00020844 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.193836030289173E-003 + E = -263.416686231581 + Variance = 0.815500900507684 +/- 2.051461924736609E-003 + PT norm = 0.122172856074993 +/- 1.001379163289237E-004 + PT2 = -0.107543792313910 +/- 2.115545188295622E-004 + rPT2 = -0.105962178922413 +/- 2.084432517558112E-004 + E+PT2 = -263.524230023895 +/- 2.115545188295622E-004 + E+rPT2 = -263.522648410503 +/- 2.084432517558112E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15760725457 + Vee = 296.526166616490 + Vecp = 0.000000000000000E+000 + T = 263.132710235841 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1184 -263.59693349 + -0.1358 -263.59278288 + -0.1604 -263.58865890 + -0.1937 -263.58425211 + -0.2350 -263.58019200 + -0.2796 -263.57699848 + -0.3275 -263.57261290 + =========== =================== + +* Number of unique alpha determinants 47395 +* Number of unique beta determinants 47395 + +.. >>>>> [ RES MEM : 3.337875 GB ] [ VIRT MEM : 14.406891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.309410 s ] [ CPU TIME: 29743.017269 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7079011648893356 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4166862316 0.003194 0.270E-02 + 1 -263.4331686130 0.002757 0.270E-03 + 2 -263.4336098556 0.002857 0.373E-04 + 3 -263.4336894532 0.002900 0.293E-05 + 4 -263.4337024845 0.002907 0.455E-06 + 5 -263.4337050932 0.002913 0.106E-06 + 6 -263.4337056537 0.002915 0.229E-07 + 7 -263.4337057722 0.002915 0.430E-08 + 8 -263.4337057925 0.002915 0.764E-09 + 9 -263.4337057961 0.002915 0.133E-09 + 10 -263.4337057967 0.002915 0.230E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.649582 GB ] [ VIRT MEM : 14.818981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.969904 s ] [ CPU TIME: 31748.662889 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.317516 GB ] [ VIRT MEM : 14.389282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.002437 s ] [ CPU TIME: 31752.828354 s ] <<<<< .. + +* Energy of state 1 -263.4337057967011 +* S^2 of state 1 0.2914748338634269E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.308216 GB ] [ VIRT MEM : 14.389282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.185670 s ] [ CPU TIME: 31880.267042 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.309731 GB ] [ VIRT MEM : 14.384388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.295867 s ] [ CPU TIME: 31894.373291 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4337057967011 + +.. >>>>> [ RES MEM : 3.351585 GB ] [ VIRT MEM : 14.426395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.421826 s ] [ CPU TIME: 31910.494433 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.351585 GB ] [ VIRT MEM : 14.426395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.426834 s ] [ CPU TIME: 31911.136619 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* Number of tasks 374480 +* Number of fragmented tasks 8985 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236275166273 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.532019 0.562E-03 0.766002 0.205E-02 0.013185 0.143E-03 39.9114 + 4 -263.531671 0.648E-03 0.762996 0.372E-02 0.013129 0.134E-03 48.3353 + 5 -263.532036 0.626E-03 0.768106 0.613E-02 0.013148 0.104E-03 56.2370 + 6 -263.532254 0.558E-03 0.770736 0.569E-02 0.013160 0.851E-04 64.5731 + 7 -263.532206 0.460E-03 0.770429 0.462E-02 0.013150 0.743E-04 70.6071 + 8 -263.531810 0.556E-03 0.766676 0.566E-02 0.013112 0.752E-04 78.3828 + 9 -263.531552 0.531E-03 0.764873 0.509E-02 0.013073 0.738E-04 85.4826 + 10 -263.531425 0.515E-03 0.764404 0.483E-02 0.013048 0.700E-04 86.9391 + 11 -263.531849 0.644E-03 0.768256 0.580E-02 0.013092 0.814E-04 88.6674 + 12 -263.531855 0.617E-03 0.766942 0.571E-02 0.013111 0.766E-04 92.8141 + 13 -263.531652 0.649E-03 0.764122 0.637E-02 0.013099 0.767E-04 95.4252 + 14 -263.531489 0.622E-03 0.762421 0.613E-02 0.013083 0.727E-04 99.2578 + 15 -263.531418 0.583E-03 0.761786 0.574E-02 0.013073 0.684E-04 103.0702 + 17 -263.531094 0.519E-03 0.758926 0.507E-02 0.013032 0.613E-04 105.7135 + 18 -263.531088 0.489E-03 0.758608 0.479E-02 0.013036 0.579E-04 109.3879 + 19 -263.531327 0.522E-03 0.760501 0.491E-02 0.013069 0.639E-04 114.8703 + 20 -263.531334 0.501E-03 0.760556 0.466E-02 0.013070 0.638E-04 119.3167 + 21 -263.531255 0.483E-03 0.759465 0.456E-02 0.013067 0.608E-04 120.8586 + 23 -263.531153 0.488E-03 0.757505 0.467E-02 0.013071 0.608E-04 124.0987 + 24 -263.531216 0.471E-03 0.758382 0.455E-02 0.013073 0.582E-04 126.3036 + 25 -263.531138 0.458E-03 0.757260 0.451E-02 0.013070 0.559E-04 128.1533 + 26 -263.531219 0.439E-03 0.757549 0.429E-02 0.013086 0.544E-04 129.8583 + 27 -263.531186 0.423E-03 0.757051 0.415E-02 0.013085 0.523E-04 134.9002 + 28 -263.531069 0.424E-03 0.756181 0.410E-02 0.013068 0.531E-04 139.3459 + 29 -263.530973 0.412E-03 0.755488 0.382E-02 0.013054 0.533E-04 142.9053 + 30 -263.530913 0.403E-03 0.754793 0.376E-02 0.013050 0.517E-04 145.6441 + 31 -263.530922 0.361E-03 0.754526 0.355E-02 0.013057 0.440E-04 147.6659 + 32 -263.530931 0.350E-03 0.754777 0.344E-02 0.013056 0.426E-04 150.8057 + 33 -263.530879 0.343E-03 0.754481 0.335E-02 0.013048 0.421E-04 152.4060 + 34 -263.530954 0.347E-03 0.755214 0.342E-02 0.013057 0.414E-04 155.8736 + 35 -263.530946 0.337E-03 0.755031 0.333E-02 0.013057 0.402E-04 157.9646 + 36 -263.530998 0.319E-03 0.755929 0.316E-02 0.013056 0.394E-04 159.4405 + 38 -263.531132 0.324E-03 0.757030 0.325E-02 0.013073 0.376E-04 161.9099 + 39 -263.531115 0.316E-03 0.756976 0.316E-02 0.013069 0.368E-04 162.9699 + 40 -263.531155 0.311E-03 0.757292 0.310E-02 0.013074 0.363E-04 164.6398 + 41 -263.531186 0.305E-03 0.757751 0.306E-02 0.013076 0.355E-04 167.3115 + 42 -263.531107 0.316E-03 0.756978 0.316E-02 0.013068 0.365E-04 170.4001 + 43 -263.531028 0.319E-03 0.756355 0.315E-02 0.013057 0.372E-04 173.4536 + 44 -263.531117 0.333E-03 0.757007 0.320E-02 0.013069 0.394E-04 174.5485 + 45 -263.531179 0.331E-03 0.757647 0.320E-02 0.013075 0.390E-04 176.1221 + 47 -263.531139 0.313E-03 0.756919 0.310E-02 0.013076 0.361E-04 179.3129 + 48 -263.531078 0.313E-03 0.756263 0.310E-02 0.013070 0.357E-04 180.4829 + 49 -263.531122 0.309E-03 0.756741 0.308E-02 0.013074 0.352E-04 181.4900 + 50 -263.531141 0.319E-03 0.757003 0.317E-02 0.013074 0.356E-04 183.6331 + 51 -263.531074 0.314E-03 0.756418 0.312E-02 0.013066 0.350E-04 185.2623 + 52 -263.531060 0.309E-03 0.756315 0.306E-02 0.013064 0.344E-04 186.3653 + 53 -263.531065 0.303E-03 0.756252 0.300E-02 0.013066 0.338E-04 187.4112 + 54 -263.530999 0.297E-03 0.755640 0.295E-02 0.013059 0.330E-04 189.0842 + 55 -263.531034 0.294E-03 0.755884 0.290E-02 0.013064 0.328E-04 190.0861 + 56 -263.530987 0.292E-03 0.755311 0.291E-02 0.013061 0.324E-04 191.3603 + 58 -263.531029 0.286E-03 0.755814 0.285E-02 0.013064 0.316E-04 192.9094 + 60 -263.531042 0.277E-03 0.755930 0.275E-02 0.013065 0.307E-04 194.2458 + 61 -263.531031 0.273E-03 0.755825 0.271E-02 0.013063 0.302E-04 195.5082 + 62 -263.530994 0.265E-03 0.755655 0.267E-02 0.013056 0.289E-04 196.6547 + 63 -263.530983 0.261E-03 0.755662 0.262E-02 0.013053 0.286E-04 198.4056 + 67 -263.530956 0.246E-03 0.755389 0.247E-02 0.013051 0.270E-04 200.3877 + 68 -263.531020 0.251E-03 0.756141 0.255E-02 0.013056 0.271E-04 201.5809 + 69 -263.531074 0.245E-03 0.756582 0.246E-02 0.013063 0.269E-04 203.3508 + 71 -263.531079 0.242E-03 0.756675 0.244E-02 0.013063 0.266E-04 204.9762 + 73 -263.531042 0.242E-03 0.756415 0.244E-02 0.013058 0.265E-04 206.6122 + 74 -263.531020 0.240E-03 0.756161 0.242E-02 0.013056 0.262E-04 207.7584 + 75 -263.530963 0.244E-03 0.755614 0.245E-02 0.013050 0.266E-04 208.9271 + 77 -263.531086 0.236E-03 0.756735 0.244E-02 0.013064 0.249E-04 211.8674 + 78 -263.531099 0.233E-03 0.756832 0.241E-02 0.013066 0.246E-04 213.6551 + 80 -263.531095 0.224E-03 0.756728 0.231E-02 0.013065 0.238E-04 215.6623 + 82 -263.531129 0.220E-03 0.757097 0.227E-02 0.013069 0.234E-04 217.4353 + 84 -263.531084 0.218E-03 0.756647 0.225E-02 0.013064 0.230E-04 218.7966 + 85 -263.531105 0.216E-03 0.756875 0.223E-02 0.013066 0.228E-04 219.9783 + 86 -263.531123 0.214E-03 0.757104 0.222E-02 0.013067 0.226E-04 221.1908 + 87 -263.531160 0.214E-03 0.757371 0.223E-02 0.013072 0.223E-04 222.9090 + 89 -263.531146 0.211E-03 0.757257 0.220E-02 0.013071 0.220E-04 224.2746 + 91 -263.531119 0.207E-03 0.757028 0.216E-02 0.013067 0.217E-04 226.6980 + 92 -263.531115 0.205E-03 0.757034 0.214E-02 0.013066 0.214E-04 227.7939 + 93 -263.531033 0.208E-03 0.756551 0.220E-02 0.013052 0.209E-04 229.0468 + 95 -263.531169 0.225E-03 0.757926 0.236E-02 0.013066 0.226E-04 230.2860 + 97 -263.531132 0.222E-03 0.757561 0.233E-02 0.013062 0.223E-04 232.7558 + 100 -263.531048 0.222E-03 0.756713 0.232E-02 0.013053 0.224E-04 234.3366 + 103 -263.531098 0.218E-03 0.757372 0.226E-02 0.013056 0.223E-04 236.7102 + 104 -263.531098 0.216E-03 0.757305 0.224E-02 0.013057 0.221E-04 238.1562 + 105 -263.531092 0.214E-03 0.757232 0.222E-02 0.013056 0.219E-04 239.2609 + 109 -263.531050 0.213E-03 0.756925 0.218E-02 0.013050 0.221E-04 240.8335 + 110 -263.531044 0.212E-03 0.756893 0.216E-02 0.013049 0.220E-04 242.1849 + 111 -263.531077 0.212E-03 0.757197 0.217E-02 0.013053 0.221E-04 243.6384 + 113 -263.531067 0.209E-03 0.757095 0.213E-02 0.013052 0.218E-04 245.0216 + 114 -263.531061 0.207E-03 0.757006 0.211E-02 0.013052 0.216E-04 246.0899 + 115 -263.531082 0.206E-03 0.757267 0.211E-02 0.013054 0.214E-04 248.1057 + 120 -263.531119 0.196E-03 0.757835 0.202E-02 0.013055 0.204E-04 250.3273 + 123 -263.531117 0.194E-03 0.757758 0.199E-02 0.013055 0.201E-04 253.1611 + 124 -263.531126 0.192E-03 0.757872 0.198E-02 0.013056 0.199E-04 255.2161 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.305606880950984E-002 + ------- + +.. >>>>> [ RES MEM : 6.997414 GB ] [ VIRT MEM : 18.408512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 518.060020 s ] [ CPU TIME: 64603.343566 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.997414 GB ] [ VIRT MEM : 18.408512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 518.107683 s ] [ CPU TIME: 64609.444590 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8836985232551524 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43370580 +# PT2 -0.09742056 0.00019240 +# rPT2 -0.09616502 0.00018992 +# +# E+PT2 -263.53112636 0.00019240 +# E+rPT2 -263.52987082 0.00018992 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.914748338634269E-003 + E = -263.433705796701 + Variance = 0.757871848759149 +/- 1.980669771261523E-003 + PT norm = 0.114263155958121 +/- 8.725235068797841E-005 + PT2 = -9.742056182610713E-002 +/- 1.923994484803607E-004 + rPT2 = -9.616502464724450E-002 +/- 1.899198419554985E-004 + E+PT2 = -263.531126358527 +/- 1.923994484803607E-004 + E+rPT2 = -263.529870821348 +/- 1.899198419554985E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.14342143524 + Vee = 296.479594830011 + Vecp = 0.000000000000000E+000 + T = 263.148076637875 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1060 -263.60076317 + -0.1184 -263.59868252 + -0.1358 -263.59508761 + -0.1604 -263.59105744 + -0.1937 -263.58670396 + -0.2350 -263.58263872 + -0.2796 -263.57939064 + =========== =================== + +* Number of unique alpha determinants 79515 +* Number of unique beta determinants 79519 + +.. >>>>> [ RES MEM : 3.783096 GB ] [ VIRT MEM : 14.848862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 522.832849 s ] [ CPU TIME: 65198.627253 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.335502296686172 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4337057967 0.002915 0.218E-02 + 1 -263.4481410255 0.002804 0.261E-03 + 2 -263.4485162643 0.002913 0.282E-04 + 3 -263.4485904443 0.002969 0.290E-05 + 4 -263.4486051929 0.002980 0.573E-06 + 5 -263.4486086072 0.002988 0.137E-06 + 6 -263.4486093437 0.002991 0.285E-07 + 7 -263.4486094919 0.002990 0.557E-08 + 8 -263.4486095186 0.002990 0.107E-08 + 9 -263.4486095238 0.002989 0.206E-09 + 10 -263.4486095248 0.002989 0.402E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.416111 GB ] [ VIRT MEM : 15.685841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 561.669618 s ] [ CPU TIME: 70163.800685 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.752014 GB ] [ VIRT MEM : 14.826454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 561.743207 s ] [ CPU TIME: 70173.221592 s ] <<<<< .. + +* Energy of state 1 -263.4486095248088 +* S^2 of state 1 0.2989244918763600E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.739910 GB ] [ VIRT MEM : 14.826454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 566.381243 s ] [ CPU TIME: 70312.969656 s ] <<<<< .. + +* Number of generators 655351 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.633640 GB ] [ VIRT MEM : 14.701813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 566.628167 s ] [ CPU TIME: 70344.576969 s ] <<<<< .. + +* Number of selectors 655351 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4486095248088 + +.. >>>>> [ RES MEM : 3.714546 GB ] [ VIRT MEM : 14.787682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 566.849148 s ] [ CPU TIME: 70372.859906 s ] <<<<< .. + +* Number of generators 655351 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.714546 GB ] [ VIRT MEM : 14.787682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 566.858833 s ] [ CPU TIME: 70374.101627 s ] <<<<< .. + +* Number of selectors 655351 +* pt2_n_tasks_max 66 +* Number of tasks 744608 +* Number of fragmented tasks 9561 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615456435829 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.537666 0.103E-02 0.706690 0.108E-01 0.011631 0.112E-03 98.4992 + 4 -263.537193 0.955E-03 0.702376 0.912E-02 0.011575 0.112E-03 120.3679 + 5 -263.536756 0.860E-03 0.698483 0.805E-02 0.011525 0.999E-04 139.6566 + 6 -263.537341 0.919E-03 0.704787 0.916E-02 0.011575 0.985E-04 159.5287 + 7 -263.537424 0.748E-03 0.706255 0.768E-02 0.011574 0.775E-04 174.9765 + 8 -263.537444 0.627E-03 0.707008 0.643E-02 0.011566 0.670E-04 192.2754 + 9 -263.537587 0.525E-03 0.707880 0.528E-02 0.011586 0.581E-04 208.5494 + 10 -263.537891 0.589E-03 0.710855 0.588E-02 0.011618 0.637E-04 213.5197 + 11 -263.538137 0.584E-03 0.713952 0.606E-02 0.011637 0.623E-04 218.5002 + 12 -263.537671 0.760E-03 0.708588 0.814E-02 0.011603 0.725E-04 230.9124 + 13 -263.537578 0.704E-03 0.708469 0.747E-02 0.011584 0.696E-04 235.3494 + 14 -263.537231 0.720E-03 0.704139 0.789E-02 0.011564 0.688E-04 245.5119 + 15 -263.537619 0.778E-03 0.708038 0.834E-02 0.011604 0.760E-04 256.3735 + 17 -263.537599 0.782E-03 0.707437 0.852E-02 0.011607 0.717E-04 261.4889 + 18 -263.537727 0.748E-03 0.708454 0.809E-02 0.011624 0.696E-04 271.2493 + 19 -263.537638 0.713E-03 0.707723 0.768E-02 0.011614 0.666E-04 285.0024 + 20 -263.537554 0.644E-03 0.706357 0.676E-02 0.011613 0.637E-04 298.7177 + 21 -263.537563 0.612E-03 0.706235 0.643E-02 0.011617 0.607E-04 301.2395 + 22 -263.537524 0.585E-03 0.706566 0.613E-02 0.011603 0.595E-04 306.7288 + 23 -263.537443 0.558E-03 0.705814 0.585E-02 0.011597 0.564E-04 312.0116 + 24 -263.537342 0.544E-03 0.704822 0.569E-02 0.011587 0.550E-04 318.6660 + 25 -263.537420 0.527E-03 0.705522 0.550E-02 0.011594 0.532E-04 323.9264 + 26 -263.537347 0.483E-03 0.704769 0.503E-02 0.011587 0.495E-04 325.6089 + 27 -263.537213 0.484E-03 0.703474 0.501E-02 0.011573 0.498E-04 339.0351 + 28 -263.537156 0.470E-03 0.702868 0.487E-02 0.011568 0.483E-04 350.2658 + 29 -263.537168 0.458E-03 0.703144 0.475E-02 0.011568 0.470E-04 359.8481 + 30 -263.537187 0.443E-03 0.702927 0.460E-02 0.011575 0.460E-04 372.2184 + 31 -263.537274 0.448E-03 0.703954 0.471E-02 0.011581 0.453E-04 374.0122 + 32 -263.537548 0.514E-03 0.706699 0.533E-02 0.011608 0.516E-04 383.9781 + 33 -263.537401 0.520E-03 0.705139 0.540E-02 0.011594 0.519E-04 387.5627 + 34 -263.537372 0.492E-03 0.704931 0.518E-02 0.011590 0.480E-04 399.3138 + 35 -263.537359 0.477E-03 0.704689 0.503E-02 0.011591 0.466E-04 403.6299 + 36 -263.537306 0.459E-03 0.704507 0.487E-02 0.011581 0.454E-04 409.9537 + 37 -263.537291 0.447E-03 0.704228 0.474E-02 0.011582 0.442E-04 411.6311 + 38 -263.537415 0.443E-03 0.705436 0.467E-02 0.011596 0.441E-04 414.2735 + 39 -263.537440 0.432E-03 0.705647 0.456E-02 0.011599 0.431E-04 420.4948 + 40 -263.537385 0.423E-03 0.705325 0.437E-02 0.011592 0.433E-04 423.5355 + 41 -263.537403 0.413E-03 0.705663 0.427E-02 0.011592 0.422E-04 431.0745 + 42 -263.537336 0.417E-03 0.704930 0.430E-02 0.011586 0.423E-04 439.1437 + 43 -263.537316 0.408E-03 0.704757 0.420E-02 0.011584 0.414E-04 447.3547 + 44 -263.537208 0.427E-03 0.703740 0.433E-02 0.011572 0.439E-04 449.3406 + 45 -263.537240 0.399E-03 0.704193 0.405E-02 0.011572 0.414E-04 454.9094 + 46 -263.537245 0.390E-03 0.704371 0.396E-02 0.011571 0.405E-04 458.3694 + 47 -263.537246 0.382E-03 0.704389 0.387E-02 0.011570 0.396E-04 463.6179 + 48 -263.537198 0.380E-03 0.703800 0.387E-02 0.011567 0.392E-04 466.3598 + 49 -263.537229 0.347E-03 0.703885 0.360E-02 0.011573 0.352E-04 470.2854 + 50 -263.537245 0.340E-03 0.704127 0.353E-02 0.011574 0.345E-04 476.5955 + 51 -263.537292 0.336E-03 0.704532 0.349E-02 0.011579 0.342E-04 479.3535 + 52 -263.537266 0.328E-03 0.704190 0.341E-02 0.011577 0.334E-04 483.0640 + 54 -263.537247 0.317E-03 0.704042 0.329E-02 0.011573 0.324E-04 488.5867 + 55 -263.537247 0.317E-03 0.704132 0.328E-02 0.011572 0.322E-04 495.7443 + 58 -263.537183 0.299E-03 0.703646 0.309E-02 0.011563 0.304E-04 500.1467 + 60 -263.537085 0.297E-03 0.702663 0.307E-02 0.011552 0.303E-04 502.5757 + 61 -263.537078 0.292E-03 0.702539 0.302E-02 0.011552 0.298E-04 507.3091 + 62 -263.537069 0.287E-03 0.702433 0.297E-02 0.011552 0.293E-04 510.2848 + 63 -263.537060 0.283E-03 0.702256 0.293E-02 0.011553 0.288E-04 515.4884 + 67 -263.537214 0.275E-03 0.703991 0.287E-02 0.011567 0.279E-04 520.0242 + 68 -263.537232 0.271E-03 0.704052 0.283E-02 0.011571 0.277E-04 522.6411 + 69 -263.537239 0.267E-03 0.704245 0.280E-02 0.011570 0.273E-04 527.7688 + 71 -263.537234 0.251E-03 0.704239 0.263E-02 0.011569 0.260E-04 532.5910 + 73 -263.537162 0.250E-03 0.703559 0.261E-02 0.011561 0.260E-04 534.6387 + 74 -263.537142 0.247E-03 0.703356 0.258E-02 0.011558 0.258E-04 539.6786 + 75 -263.537111 0.246E-03 0.703003 0.257E-02 0.011556 0.256E-04 542.5243 + 77 -263.537091 0.240E-03 0.702819 0.251E-02 0.011553 0.251E-04 548.7942 + 78 -263.537149 0.242E-03 0.703256 0.250E-02 0.011561 0.253E-04 552.7618 + 79 -263.537153 0.239E-03 0.703371 0.247E-02 0.011560 0.250E-04 555.1419 + 80 -263.537214 0.243E-03 0.704033 0.253E-02 0.011566 0.253E-04 559.5432 + 81 -263.537190 0.242E-03 0.703745 0.252E-02 0.011564 0.251E-04 562.0009 + 82 -263.537145 0.243E-03 0.703204 0.254E-02 0.011561 0.249E-04 565.3276 + 84 -263.537148 0.248E-03 0.703156 0.257E-02 0.011562 0.257E-04 568.0902 + 85 -263.537105 0.249E-03 0.702747 0.257E-02 0.011557 0.259E-04 571.6279 + 86 -263.537104 0.246E-03 0.702719 0.254E-02 0.011558 0.256E-04 575.2132 + 87 -263.537082 0.244E-03 0.702476 0.252E-02 0.011556 0.253E-04 580.6335 + 89 -263.537040 0.240E-03 0.701987 0.249E-02 0.011552 0.249E-04 584.6313 + 91 -263.537083 0.231E-03 0.702198 0.240E-02 0.011561 0.237E-04 589.6259 + 92 -263.537128 0.233E-03 0.702612 0.241E-02 0.011566 0.240E-04 592.1440 + 93 -263.537124 0.230E-03 0.702528 0.239E-02 0.011566 0.237E-04 595.3803 + 95 -263.537085 0.228E-03 0.702032 0.237E-02 0.011563 0.233E-04 597.6274 + 96 -263.537105 0.226E-03 0.702190 0.235E-02 0.011566 0.232E-04 600.6588 + 97 -263.537069 0.217E-03 0.701755 0.226E-02 0.011564 0.223E-04 604.5196 + 98 -263.537106 0.218E-03 0.702127 0.227E-02 0.011567 0.224E-04 606.5577 + 100 -263.537131 0.218E-03 0.702410 0.227E-02 0.011570 0.223E-04 610.6038 + 103 -263.537117 0.217E-03 0.702348 0.227E-02 0.011567 0.221E-04 615.5471 + 104 -263.537126 0.215E-03 0.702397 0.225E-02 0.011569 0.220E-04 619.5491 + 105 -263.537169 0.216E-03 0.702713 0.225E-02 0.011574 0.219E-04 624.5245 + 107 -263.537198 0.222E-03 0.703024 0.232E-02 0.011577 0.225E-04 626.6991 + 109 -263.537154 0.221E-03 0.702535 0.230E-02 0.011573 0.223E-04 629.3884 + 110 -263.537186 0.221E-03 0.702854 0.230E-02 0.011576 0.223E-04 631.7492 + 111 -263.537176 0.219E-03 0.702741 0.229E-02 0.011575 0.221E-04 635.2473 + 112 -263.537208 0.219E-03 0.703101 0.229E-02 0.011578 0.221E-04 637.5944 + 113 -263.537224 0.218E-03 0.703300 0.228E-02 0.011579 0.219E-04 641.9743 + 114 -263.537220 0.216E-03 0.703212 0.226E-02 0.011580 0.217E-04 644.4394 + 115 -263.537237 0.215E-03 0.703401 0.225E-02 0.011581 0.216E-04 647.7698 + 118 -263.537259 0.219E-03 0.703639 0.229E-02 0.011583 0.222E-04 650.9001 + 120 -263.537304 0.218E-03 0.704104 0.228E-02 0.011587 0.220E-04 655.7769 + 122 -263.537269 0.216E-03 0.703807 0.226E-02 0.011583 0.219E-04 659.0422 + 123 -263.537257 0.215E-03 0.703688 0.224E-02 0.011581 0.217E-04 663.0887 + 124 -263.537238 0.214E-03 0.703428 0.224E-02 0.011581 0.216E-04 668.0931 + 125 -263.537155 0.206E-03 0.702517 0.216E-02 0.011573 0.209E-04 671.1087 + 126 -263.537196 0.208E-03 0.702935 0.218E-02 0.011578 0.212E-04 674.6168 + 128 -263.537227 0.208E-03 0.703302 0.219E-02 0.011580 0.211E-04 678.8727 + 129 -263.537247 0.208E-03 0.703543 0.219E-02 0.011582 0.210E-04 681.1916 + 131 -263.537299 0.209E-03 0.704094 0.220E-02 0.011587 0.211E-04 685.6310 + 132 -263.537287 0.208E-03 0.703930 0.219E-02 0.011586 0.209E-04 686.8746 + 134 -263.537246 0.207E-03 0.703493 0.218E-02 0.011582 0.208E-04 689.5008 + 136 -263.537273 0.208E-03 0.703861 0.219E-02 0.011584 0.209E-04 693.1486 + 137 -263.537290 0.207E-03 0.704014 0.218E-02 0.011586 0.208E-04 696.4032 + 138 -263.537285 0.206E-03 0.703935 0.217E-02 0.011585 0.207E-04 699.1975 + 141 -263.537331 0.204E-03 0.704432 0.215E-02 0.011590 0.205E-04 703.2380 + 142 -263.537328 0.203E-03 0.704392 0.214E-02 0.011590 0.204E-04 705.4642 + 143 -263.537325 0.201E-03 0.704377 0.212E-02 0.011589 0.202E-04 709.7432 + 145 -263.537373 0.201E-03 0.704690 0.213E-02 0.011596 0.200E-04 711.9802 + 146 -263.537373 0.199E-03 0.704711 0.212E-02 0.011596 0.198E-04 714.1347 + 147 -263.537384 0.198E-03 0.704805 0.211E-02 0.011598 0.198E-04 718.5873 + 148 -263.537378 0.197E-03 0.704737 0.209E-02 0.011597 0.196E-04 719.9231 + 149 -263.537376 0.196E-03 0.704734 0.208E-02 0.011597 0.195E-04 723.4732 + 151 -263.537365 0.193E-03 0.704619 0.206E-02 0.011595 0.193E-04 725.3165 + 152 -263.537410 0.189E-03 0.705149 0.199E-02 0.011599 0.191E-04 729.8288 + 153 -263.537429 0.189E-03 0.705301 0.198E-02 0.011601 0.192E-04 732.9496 + 154 -263.537431 0.187E-03 0.705372 0.197E-02 0.011601 0.190E-04 737.0927 + 155 -263.537415 0.187E-03 0.705226 0.196E-02 0.011599 0.190E-04 740.2459 + 157 -263.537436 0.187E-03 0.705417 0.196E-02 0.011601 0.191E-04 742.9068 + 158 -263.537457 0.187E-03 0.705606 0.196E-02 0.011604 0.191E-04 744.8869 + 159 -263.537449 0.186E-03 0.705553 0.194E-02 0.011603 0.190E-04 748.5560 + 160 -263.537458 0.185E-03 0.705670 0.194E-02 0.011603 0.189E-04 751.0300 + 162 -263.537479 0.179E-03 0.705964 0.187E-02 0.011604 0.183E-04 752.4182 + 163 -263.537474 0.178E-03 0.705922 0.186E-02 0.011603 0.182E-04 756.8044 + 165 -263.537466 0.176E-03 0.705850 0.184E-02 0.011603 0.180E-04 759.6899 + 166 -263.537483 0.176E-03 0.706024 0.184E-02 0.011604 0.180E-04 760.8770 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.160392792191934E-002 + ------- + +.. >>>>> [ RES MEM : 10.238777 GB ] [ VIRT MEM : 22.020988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1331.483087 s ] [ CPU TIME: 167405.738758 s ] <<<<< .. + +* Number of generators 655351 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.138996 GB ] [ VIRT MEM : 14.241829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1332.004205 s ] [ CPU TIME: 167427.052279 s ] <<<<< .. + +* Number of selectors 655351 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8945921037458870 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44860952 +# PT2 -0.08887174 0.00017509 +# rPT2 -0.08785230 0.00017308 +# +# E+PT2 -263.53748126 0.00017509 +# E+rPT2 -263.53646183 0.00017308 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.989244918763600E-003 + E = -263.448609524809 + Variance = 0.706020967594419 +/- 1.825095738016181E-003 + PT norm = 0.107721529519030 +/- 8.313473973821341E-005 + PT2 = -8.887173610119754E-002 +/- 1.750912711879368E-004 + rPT2 = -8.785230429439091E-002 +/- 1.730828304983126E-004 + E+PT2 = -263.537481260910 +/- 1.750912711879368E-004 + E+rPT2 = -263.536461829103 +/- 1.730828304983126E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.14524588159 + Vee = 296.445640695469 + Vecp = 0.000000000000000E+000 + T = 263.168951490658 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0962 -263.60611835 + -0.1060 -263.60331536 + -0.1184 -263.60085310 + -0.1358 -263.59736847 + -0.1604 -263.59336244 + -0.1937 -263.58902256 + -0.2350 -263.58493764 + =========== =================== + +* Number of unique alpha determinants 132437 +* Number of unique beta determinants 132441 + +.. >>>>> [ RES MEM : 3.050072 GB ] [ VIRT MEM : 14.358219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1342.259888 s ] [ CPU TIME: 168714.781207 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.531255133450031 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4486095248 0.002989 0.193E-02 + 1 -263.4622186672 0.002987 0.260E-03 + 2 -263.4625701165 0.003116 0.237E-04 + 3 -263.4626399920 0.003188 0.286E-05 + 4 -263.4626562504 0.003209 0.740E-06 + 5 -263.4626609084 0.003218 0.212E-06 + 6 -263.4626620975 0.003221 0.484E-07 + 7 -263.4626623566 0.003221 0.976E-08 + 8 -263.4626624048 0.003220 0.188E-08 + 9 -263.4626624144 0.003220 0.365E-09 + 10 -263.4626624164 0.003219 0.723E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.626610 GB ] [ VIRT MEM : 16.326851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1435.240760 s ] [ CPU TIME: 180532.579770 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.298450 GB ] [ VIRT MEM : 14.608089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1435.380237 s ] [ CPU TIME: 180550.432597 s ] <<<<< .. + +* Energy of state 1 -263.4626624163533 +* S^2 of state 1 0.3219340539314768E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.283115 GB ] [ VIRT MEM : 14.608089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.018884 s ] [ CPU TIME: 180713.541632 s ] <<<<< .. + +* Number of generators 1310708 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.083752 GB ] [ VIRT MEM : 14.371738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.490089 s ] [ CPU TIME: 180773.850355 s ] <<<<< .. + +* Number of selectors 1310708 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4626624163533 + +.. >>>>> [ RES MEM : 3.138435 GB ] [ VIRT MEM : 14.320049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.959827 s ] [ CPU TIME: 180833.976627 s ] <<<<< .. + +* Number of generators 1310708 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.138435 GB ] [ VIRT MEM : 14.320049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.980884 s ] [ CPU TIME: 180836.672952 s ] <<<<< .. + +* Number of selectors 1310708 +* pt2_n_tasks_max 132 +* Number of tasks 1451400 +* Number of fragmented tasks 9810 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199138447642 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.544094 0.313E-02 0.665888 0.337E-01 0.010315 0.311E-03 453.5919 + 4 -263.543692 0.217E-02 0.661286 0.238E-01 0.010278 0.211E-03 558.8634 + 5 -263.543097 0.174E-02 0.654445 0.192E-01 0.010228 0.164E-03 647.1201 + 6 -263.542486 0.153E-02 0.647297 0.172E-01 0.010180 0.138E-03 737.7273 + 7 -263.542908 0.132E-02 0.650616 0.146E-01 0.010231 0.122E-03 800.9459 + 8 -263.543402 0.125E-02 0.653419 0.130E-01 0.010313 0.134E-03 882.1501 + 9 -263.542724 0.130E-02 0.647490 0.129E-01 0.010231 0.145E-03 959.3844 + 10 -263.542465 0.119E-02 0.645128 0.118E-01 0.010201 0.134E-03 971.6374 + 11 -263.543048 0.126E-02 0.651052 0.125E-01 0.010264 0.140E-03 988.2125 + 12 -263.543149 0.116E-02 0.651640 0.114E-01 0.010277 0.131E-03 1035.1335 + 13 -263.543168 0.106E-02 0.651471 0.104E-01 0.010283 0.118E-03 1054.2718 + 14 -263.543136 0.977E-03 0.650575 0.967E-02 0.010288 0.110E-03 1104.7709 + 15 -263.543320 0.928E-03 0.652498 0.920E-02 0.010306 0.104E-03 1136.5907 + 16 -263.543015 0.906E-03 0.650281 0.883E-02 0.010266 0.102E-03 1143.3325 + 17 -263.543496 0.980E-03 0.654988 0.957E-02 0.010318 0.109E-03 1160.0593 + 18 -263.543296 0.945E-03 0.653458 0.914E-02 0.010292 0.106E-03 1192.2601 + 19 -263.543305 0.899E-03 0.653393 0.870E-02 0.010295 0.101E-03 1251.6862 + 20 -263.543304 0.853E-03 0.652980 0.825E-02 0.010301 0.957E-04 1308.8144 + 21 -263.543228 0.814E-03 0.652508 0.786E-02 0.010290 0.916E-04 1318.9009 + 22 -263.543220 0.805E-03 0.652452 0.793E-02 0.010288 0.874E-04 1338.6617 + 23 -263.543214 0.769E-03 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3266.4917 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.033459483822640E-002 + ------- + +.. >>>>> [ RES MEM : 4.042019 GB ] [ VIRT MEM : 15.281380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4722.319234 s ] [ CPU TIME: 597995.476044 s ] <<<<< .. + +* Number of generators 1310708 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.042019 GB ] [ VIRT MEM : 15.281380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4722.382678 s ] [ CPU TIME: 598003.594961 s ] <<<<< .. + +* Number of selectors 1310708 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9047506780246860 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.46266242 +# PT2 -0.08080023 0.00016097 +# rPT2 -0.07997373 0.00015932 +# +# E+PT2 -263.54346264 0.00016097 +# E+rPT2 -263.54263615 0.00015932 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.219340539314768E-003 + E = -263.462662416353 + Variance = 0.653595610661435 +/- 1.754971543308235E-003 + PT norm = 0.101659209313404 +/- 7.563003065366340E-005 + PT2 = -8.080022734253796E-002 +/- 1.609703098613175E-004 + rPT2 = -7.997373123254836E-002 +/- 1.593237633193109E-004 + E+PT2 = -263.543462643696 +/- 1.609703098613175E-004 + E+rPT2 = -263.542636147586 +/- 1.593237633193109E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15562890762 + Vee = 296.416154534521 + Vecp = 0.000000000000000E+000 + T = 263.194767786089 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0879 -263.60531035 + -0.0962 -263.60570400 + -0.1060 -263.60418996 + -0.1184 -263.60217999 + -0.1358 -263.59909070 + -0.1604 -263.59529526 + -0.1937 -263.59106600 + =========== =================== + +* Number of unique alpha determinants 218536 +* Number of unique beta determinants 218527 + +.. >>>>> [ RES MEM : 3.649578 GB ] [ VIRT MEM : 15.460407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4749.184903 s ] [ CPU TIME: 601382.313729 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.819099608808756 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4626624163 0.003219 0.181E-02 + 1 -263.4759185717 0.003208 0.259E-03 + 2 -263.4762621840 0.003344 0.218E-04 + 3 -263.4763293828 0.003418 0.283E-05 + 4 -263.4763459111 0.003440 0.792E-06 + 5 -263.4763510068 0.003445 0.233E-06 + 6 -263.4763523466 0.003448 0.541E-07 + 7 -263.4763526485 0.003449 0.118E-07 + 8 -263.4763527099 0.003448 0.257E-08 + 9 -263.4763527232 0.003448 0.554E-09 + 10 -263.4763527262 0.003447 0.120E-09 + 11 -263.4763527268 0.003447 0.255E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.453156 GB ] [ VIRT MEM : 18.921612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5034.496707 s ] [ CPU TIME: 637419.238923 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.601547 GB ] [ VIRT MEM : 15.398159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5034.806957 s ] [ CPU TIME: 637439.404575 s ] <<<<< .. + +* Energy of state 1 -263.4763527268478 +* S^2 of state 1 0.3447227084335235E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.588020 GB ] [ VIRT MEM : 15.398159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5051.202290 s ] [ CPU TIME: 637650.020462 s ] <<<<< .. + +* Number of generators 2621418 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.642441 GB ] [ VIRT MEM : 15.441128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5052.027829 s ] [ CPU TIME: 637748.805204 s ] <<<<< .. + +* Number of selectors 2621418 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4763527268478 + +.. >>>>> [ RES MEM : 4.032967 GB ] [ VIRT MEM : 15.855209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5052.778902 s ] [ CPU TIME: 637844.941821 s ] <<<<< .. + +* Number of generators 2621418 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.052719 GB ] [ VIRT MEM : 15.874744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5052.821846 s ] [ CPU TIME: 637850.437971 s ] <<<<< .. + +* Number of selectors 2621418 +* pt2_n_tasks_max 263 +* Number of tasks 2861918 +* Number of fragmented tasks 10270 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359856896103 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.549270 0.115E-02 0.599486 0.836E-02 0.009166 0.158E-03 1379.3852 + 4 -263.549097 0.778E-03 0.595143 0.695E-02 0.009183 0.109E-03 1698.2925 + 5 -263.549084 0.598E-03 0.595023 0.537E-02 0.009179 0.830E-04 1957.0531 + 6 -263.549596 0.698E-03 0.601661 0.787E-02 0.009215 0.760E-04 2226.1282 + 7 -263.548986 0.852E-03 0.594551 0.989E-02 0.009166 0.788E-04 2425.9247 + 8 -263.549342 0.811E-03 0.598351 0.931E-02 0.009202 0.765E-04 2676.0104 + 9 -263.549868 0.898E-03 0.603851 0.999E-02 0.009249 0.826E-04 2917.4323 + 10 -263.550081 0.830E-03 0.606865 0.943E-02 0.009256 0.734E-04 2955.3819 + 11 -263.550155 0.752E-03 0.607571 0.854E-02 0.009266 0.669E-04 3008.1674 + 12 -263.549788 0.778E-03 0.603793 0.867E-02 0.009228 0.714E-04 3150.5817 + 13 -263.549745 0.714E-03 0.603520 0.797E-02 0.009224 0.655E-04 3207.0087 + 14 -263.549889 0.677E-03 0.606267 0.781E-02 0.009225 0.613E-04 3334.3796 + 15 -263.549586 0.701E-03 0.603530 0.778E-02 0.009187 0.688E-04 3446.1270 + 16 -263.549505 0.660E-03 0.602660 0.732E-02 0.009178 0.649E-04 3463.8021 + 17 -263.549717 0.649E-03 0.605197 0.728E-02 0.009196 0.628E-04 3505.6201 + 18 -263.549808 0.618E-03 0.606587 0.700E-02 0.009202 0.594E-04 3602.7507 + 19 -263.549797 0.584E-03 0.606849 0.662E-02 0.009198 0.563E-04 3777.6212 + 20 -263.549800 0.559E-03 0.606561 0.633E-02 0.009201 0.536E-04 3932.6437 + 21 -263.549753 0.533E-03 0.606449 0.602E-02 0.009194 0.515E-04 3954.4764 + 22 -263.549654 0.518E-03 0.605095 0.590E-02 0.009186 0.497E-04 4006.7376 + 23 -263.549711 0.495E-03 0.605487 0.564E-02 0.009195 0.476E-04 4044.8274 + 24 -263.549711 0.474E-03 0.605244 0.540E-02 0.009198 0.457E-04 4095.9892 + 25 -263.549620 0.464E-03 0.604180 0.529E-02 0.009190 0.444E-04 4140.9221 + 26 -263.549593 0.448E-03 0.603646 0.513E-02 0.009193 0.425E-04 4174.7799 + 27 -263.549461 0.451E-03 0.602626 0.504E-02 0.009175 0.446E-04 4333.5452 + 28 -263.549402 0.438E-03 0.601675 0.495E-02 0.009173 0.430E-04 4460.7567 + 29 -263.549416 0.426E-03 0.602205 0.485E-02 0.009170 0.413E-04 4566.2263 + 30 -263.549275 0.435E-03 0.600703 0.492E-02 0.009156 0.422E-04 4679.6909 + 31 -263.549184 0.436E-03 0.600245 0.487E-02 0.009140 0.427E-04 4725.0159 + 32 -263.549052 0.433E-03 0.598743 0.481E-02 0.009129 0.427E-04 4820.6552 + 33 -263.549067 0.419E-03 0.598619 0.466E-02 0.009133 0.416E-04 4869.3213 + 34 -263.549155 0.416E-03 0.599578 0.462E-02 0.009141 0.410E-04 4990.9153 + 35 -263.549027 0.420E-03 0.598606 0.461E-02 0.009123 0.416E-04 5036.6326 + 36 -263.549068 0.410E-03 0.598720 0.449E-02 0.009131 0.412E-04 5078.4390 + 37 -263.549015 0.405E-03 0.598375 0.439E-02 0.009123 0.416E-04 5115.6888 + 38 -263.549011 0.394E-03 0.598544 0.427E-02 0.009120 0.406E-04 5145.2076 + 39 -263.548936 0.390E-03 0.597962 0.417E-02 0.009109 0.414E-04 5190.0390 + 40 -263.548983 0.383E-03 0.598492 0.410E-02 0.009112 0.405E-04 5233.3531 + 41 -263.548989 0.373E-03 0.598530 0.400E-02 0.009112 0.395E-04 5304.1510 + 42 -263.548915 0.366E-03 0.597601 0.398E-02 0.009107 0.372E-04 5372.2061 + 43 -263.548858 0.362E-03 0.596656 0.400E-02 0.009106 0.364E-04 5466.3009 + 44 -263.548787 0.367E-03 0.595925 0.405E-02 0.009098 0.365E-04 5490.6027 + 45 -263.548882 0.371E-03 0.597032 0.411E-02 0.009105 0.364E-04 5537.9290 + 46 -263.548878 0.363E-03 0.597058 0.402E-02 0.009104 0.357E-04 5556.4562 + 47 -263.548914 0.348E-03 0.597601 0.388E-02 0.009106 0.341E-04 5615.6688 + 48 -263.548838 0.349E-03 0.596763 0.389E-02 0.009099 0.340E-04 5655.7086 + 49 -263.548865 0.343E-03 0.596992 0.382E-02 0.009102 0.335E-04 5693.9670 + 50 -263.549033 0.383E-03 0.598681 0.418E-02 0.009119 0.376E-04 5746.6175 + 51 -263.549013 0.376E-03 0.598307 0.411E-02 0.009119 0.369E-04 5776.8720 + 52 -263.549010 0.372E-03 0.598155 0.404E-02 0.009121 0.370E-04 5806.7477 + 53 -263.549063 0.369E-03 0.598696 0.400E-02 0.009126 0.367E-04 5828.3297 + 54 -263.549039 0.363E-03 0.598347 0.394E-02 0.009125 0.360E-04 5859.9018 + 55 -263.548998 0.353E-03 0.597969 0.384E-02 0.009121 0.350E-04 5885.6314 + 56 -263.548989 0.347E-03 0.597842 0.377E-02 0.009121 0.344E-04 5902.1635 + 57 -263.549053 0.347E-03 0.598487 0.376E-02 0.009127 0.344E-04 5905.7925 + 58 -263.549102 0.344E-03 0.599051 0.373E-02 0.009132 0.339E-04 5944.0804 + 59 -263.549248 0.368E-03 0.600675 0.401E-02 0.009145 0.358E-04 5949.4336 + 60 -263.549231 0.363E-03 0.600480 0.395E-02 0.009144 0.352E-04 5965.3081 + 61 -263.549272 0.359E-03 0.600998 0.392E-02 0.009147 0.348E-04 5990.3701 + 62 -263.549247 0.354E-03 0.600706 0.387E-02 0.009144 0.343E-04 6014.9892 + 63 -263.549190 0.355E-03 0.600016 0.388E-02 0.009140 0.341E-04 6055.7799 + 64 -263.549167 0.350E-03 0.599562 0.385E-02 0.009140 0.336E-04 6059.8996 + 65 -263.549148 0.345E-03 0.599408 0.379E-02 0.009138 0.331E-04 6074.8522 + 67 -263.549216 0.338E-03 0.600124 0.371E-02 0.009144 0.324E-04 6100.6883 + 68 -263.549260 0.336E-03 0.600532 0.368E-02 0.009149 0.323E-04 6127.5896 + 69 -263.549231 0.334E-03 0.600326 0.366E-02 0.009145 0.320E-04 6167.1861 + 71 -263.549229 0.324E-03 0.600358 0.355E-02 0.009144 0.311E-04 6203.4361 + 72 -263.549155 0.328E-03 0.599594 0.359E-02 0.009137 0.315E-04 6207.0629 + 73 -263.549217 0.330E-03 0.600361 0.362E-02 0.009142 0.314E-04 6220.2932 + 74 -263.549245 0.326E-03 0.600678 0.359E-02 0.009144 0.311E-04 6261.6752 + 75 -263.549226 0.323E-03 0.600425 0.355E-02 0.009143 0.307E-04 6277.4599 + 76 -263.549176 0.322E-03 0.599893 0.354E-02 0.009138 0.306E-04 6294.4064 + 77 -263.549241 0.323E-03 0.600573 0.353E-02 0.009144 0.309E-04 6334.9967 + 78 -263.549237 0.319E-03 0.600545 0.349E-02 0.009144 0.305E-04 6369.1223 + 79 -263.549327 0.328E-03 0.601435 0.356E-02 0.009153 0.316E-04 6377.8025 + 80 -263.549272 0.328E-03 0.600808 0.357E-02 0.009148 0.315E-04 6417.0956 + 81 -263.549293 0.325E-03 0.601037 0.353E-02 0.009150 0.312E-04 6430.0021 + 82 -263.549265 0.322E-03 0.600724 0.350E-02 0.009148 0.309E-04 6459.8009 + 83 -263.549243 0.319E-03 0.600524 0.346E-02 0.009145 0.306E-04 6463.9796 + 84 -263.549239 0.317E-03 0.600371 0.345E-02 0.009146 0.302E-04 6496.8551 + 85 -263.549331 0.326E-03 0.601249 0.352E-02 0.009156 0.315E-04 6519.9171 + 86 -263.549346 0.323E-03 0.601426 0.348E-02 0.009158 0.312E-04 6556.6925 + 87 -263.549339 0.319E-03 0.601329 0.345E-02 0.009158 0.308E-04 6587.0476 + 88 -263.549295 0.319E-03 0.600832 0.344E-02 0.009153 0.307E-04 6591.3151 + 89 -263.549297 0.315E-03 0.600823 0.340E-02 0.009154 0.304E-04 6614.4305 + 90 -263.549296 0.312E-03 0.600691 0.337E-02 0.009155 0.301E-04 6619.7172 + 91 -263.549291 0.308E-03 0.600638 0.333E-02 0.009154 0.297E-04 6660.3944 + 92 -263.549345 0.310E-03 0.601282 0.336E-02 0.009159 0.297E-04 6682.0003 + 93 -263.549369 0.307E-03 0.601604 0.334E-02 0.009160 0.293E-04 6708.6310 + 94 -263.549345 0.305E-03 0.601282 0.332E-02 0.009158 0.290E-04 6718.1258 + 95 -263.549329 0.302E-03 0.601063 0.330E-02 0.009157 0.287E-04 6731.1770 + 96 -263.549283 0.302E-03 0.600628 0.329E-02 0.009152 0.289E-04 6758.4106 + 97 -263.549279 0.299E-03 0.600591 0.326E-02 0.009151 0.286E-04 6788.1930 + 98 -263.549269 0.296E-03 0.600488 0.322E-02 0.009150 0.283E-04 6798.5968 + 100 -263.549237 0.292E-03 0.600200 0.317E-02 0.009146 0.280E-04 6825.0315 + 101 -263.549214 0.290E-03 0.599980 0.314E-02 0.009144 0.278E-04 6832.6699 + 102 -263.549281 0.303E-03 0.600643 0.328E-02 0.009152 0.291E-04 6839.3877 + 103 -263.549241 0.302E-03 0.600234 0.327E-02 0.009148 0.291E-04 6869.4778 + 104 -263.549251 0.300E-03 0.600287 0.324E-02 0.009149 0.288E-04 6907.3135 + 105 -263.549238 0.297E-03 0.600081 0.321E-02 0.009149 0.285E-04 6938.5860 + 106 -263.549264 0.295E-03 0.600306 0.319E-02 0.009152 0.284E-04 6941.7849 + 107 -263.549290 0.294E-03 0.600586 0.317E-02 0.009154 0.283E-04 6950.7477 + 108 -263.549272 0.292E-03 0.600373 0.315E-02 0.009153 0.280E-04 6953.7580 + 109 -263.549292 0.292E-03 0.600713 0.315E-02 0.009153 0.281E-04 6969.1790 + 110 -263.549271 0.290E-03 0.600475 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0.166E-03 0.600555 0.179E-02 0.009152 0.160E-04 10533.2817 + 364 -263.549270 0.166E-03 0.600545 0.179E-02 0.009152 0.160E-04 10541.5524 + 365 -263.549258 0.166E-03 0.600417 0.179E-02 0.009151 0.160E-04 10546.3372 + 367 -263.549259 0.165E-03 0.600405 0.178E-02 0.009151 0.159E-04 10555.2236 + 368 -263.549264 0.164E-03 0.600436 0.177E-02 0.009152 0.158E-04 10559.0454 + 369 -263.549278 0.164E-03 0.600580 0.177E-02 0.009153 0.159E-04 10572.9184 + 370 -263.549279 0.164E-03 0.600596 0.177E-02 0.009153 0.158E-04 10576.8816 + 371 -263.549271 0.164E-03 0.600514 0.177E-02 0.009152 0.158E-04 10593.6072 + 372 -263.549272 0.163E-03 0.600528 0.176E-02 0.009153 0.158E-04 10608.7215 + 373 -263.549275 0.163E-03 0.600541 0.176E-02 0.009153 0.157E-04 10617.0749 + 374 -263.549261 0.163E-03 0.600383 0.176E-02 0.009152 0.157E-04 10631.8444 + 375 -263.549261 0.163E-03 0.600380 0.175E-02 0.009152 0.157E-04 10642.0711 + 377 -263.549261 0.162E-03 0.600375 0.175E-02 0.009152 0.156E-04 10643.1697 + 378 -263.549277 0.162E-03 0.600552 0.175E-02 0.009153 0.156E-04 10659.3211 + 379 -263.549279 0.162E-03 0.600578 0.175E-02 0.009153 0.156E-04 10670.4677 + 380 -263.549274 0.161E-03 0.600524 0.174E-02 0.009153 0.156E-04 10686.1283 + 381 -263.549267 0.161E-03 0.600474 0.174E-02 0.009152 0.155E-04 10698.4126 + 382 -263.549261 0.161E-03 0.600408 0.174E-02 0.009152 0.155E-04 10706.0157 + 383 -263.549258 0.160E-03 0.600367 0.173E-02 0.009151 0.155E-04 10712.1713 + 384 -263.549272 0.160E-03 0.600486 0.172E-02 0.009153 0.154E-04 10725.9548 + 385 -263.549268 0.159E-03 0.600442 0.172E-02 0.009153 0.153E-04 10731.0646 + 386 -263.549263 0.159E-03 0.600376 0.172E-02 0.009152 0.153E-04 10745.0342 + 387 -263.549263 0.159E-03 0.600369 0.171E-02 0.009152 0.153E-04 10754.1467 + 388 -263.549262 0.158E-03 0.600351 0.171E-02 0.009152 0.152E-04 10773.1977 + 389 -263.549255 0.158E-03 0.600268 0.170E-02 0.009152 0.152E-04 10781.7374 + 392 -263.549256 0.157E-03 0.600282 0.169E-02 0.009152 0.151E-04 10790.8469 + 393 -263.549243 0.157E-03 0.600154 0.170E-02 0.009151 0.151E-04 10799.8571 + 394 -263.549247 0.157E-03 0.600194 0.169E-02 0.009151 0.151E-04 10823.8790 + 395 -263.549268 0.158E-03 0.600445 0.171E-02 0.009153 0.152E-04 10832.5620 + 396 -263.549265 0.157E-03 0.600411 0.170E-02 0.009152 0.151E-04 10836.4745 + 397 -263.549257 0.157E-03 0.600318 0.170E-02 0.009152 0.151E-04 10841.0632 + 398 -263.549255 0.157E-03 0.600297 0.170E-02 0.009151 0.151E-04 10854.0053 + 399 -263.549245 0.157E-03 0.600187 0.170E-02 0.009151 0.151E-04 10856.2821 + 400 -263.549253 0.157E-03 0.600284 0.169E-02 0.009151 0.150E-04 10860.7147 + 401 -263.549241 0.157E-03 0.600163 0.169E-02 0.009150 0.150E-04 10866.2368 + 402 -263.549234 0.156E-03 0.600091 0.169E-02 0.009149 0.150E-04 10876.2241 + 403 -263.549251 0.157E-03 0.600240 0.169E-02 0.009151 0.151E-04 10893.2243 + 404 -263.549248 0.157E-03 0.600216 0.169E-02 0.009151 0.151E-04 10906.0606 + 405 -263.549255 0.156E-03 0.600276 0.169E-02 0.009152 0.151E-04 10909.7399 + 406 -263.549253 0.156E-03 0.600262 0.168E-02 0.009152 0.150E-04 10924.6821 + 407 -263.549246 0.156E-03 0.600167 0.168E-02 0.009151 0.150E-04 10928.1258 + 408 -263.549246 0.155E-03 0.600179 0.168E-02 0.009151 0.150E-04 10932.6731 + 409 -263.549238 0.155E-03 0.600090 0.168E-02 0.009150 0.149E-04 10936.0088 + 410 -263.549248 0.155E-03 0.600204 0.168E-02 0.009151 0.149E-04 10946.7106 + 411 -263.549244 0.155E-03 0.600161 0.167E-02 0.009151 0.149E-04 10960.4941 + 412 -263.549244 0.154E-03 0.600170 0.167E-02 0.009151 0.149E-04 10964.5193 + 413 -263.549252 0.154E-03 0.600253 0.167E-02 0.009151 0.149E-04 10969.1274 + 414 -263.549266 0.154E-03 0.600415 0.166E-02 0.009153 0.149E-04 10974.7044 + 415 -263.549259 0.154E-03 0.600351 0.166E-02 0.009152 0.148E-04 10978.2894 + 416 -263.549245 0.154E-03 0.600200 0.166E-02 0.009150 0.149E-04 10981.0664 + 417 -263.549236 0.154E-03 0.600095 0.166E-02 0.009150 0.149E-04 10988.8897 + 418 -263.549248 0.154E-03 0.600256 0.167E-02 0.009151 0.149E-04 11002.5529 + 420 -263.549260 0.154E-03 0.600383 0.166E-02 0.009152 0.148E-04 11014.7099 + 421 -263.549262 0.153E-03 0.600403 0.166E-02 0.009152 0.148E-04 11029.1969 + 422 -263.549263 0.153E-03 0.600392 0.166E-02 0.009152 0.147E-04 11042.3760 + 423 -263.549264 0.153E-03 0.600399 0.165E-02 0.009153 0.147E-04 11055.9989 + 424 -263.549256 0.153E-03 0.600309 0.165E-02 0.009152 0.147E-04 11059.6620 + 425 -263.549269 0.153E-03 0.600475 0.165E-02 0.009153 0.147E-04 11063.3703 + 426 -263.549268 0.153E-03 0.600482 0.165E-02 0.009152 0.147E-04 11070.3048 + 427 -263.549274 0.152E-03 0.600574 0.165E-02 0.009153 0.146E-04 11075.6790 + 428 -263.549280 0.152E-03 0.600646 0.165E-02 0.009153 0.146E-04 11083.4533 + 429 -263.549275 0.152E-03 0.600592 0.164E-02 0.009153 0.146E-04 11085.9194 + 430 -263.549280 0.151E-03 0.600630 0.164E-02 0.009153 0.146E-04 11102.2306 + 431 -263.549276 0.151E-03 0.600584 0.164E-02 0.009153 0.145E-04 11106.7349 + 432 -263.549263 0.151E-03 0.600447 0.164E-02 0.009152 0.146E-04 11125.3126 + 433 -263.549260 0.151E-03 0.600414 0.164E-02 0.009152 0.145E-04 11127.8916 + 434 -263.549261 0.151E-03 0.600415 0.163E-02 0.009152 0.145E-04 11132.2008 + 436 -263.549276 0.150E-03 0.600589 0.163E-02 0.009153 0.145E-04 11140.1595 + 437 -263.549280 0.150E-03 0.600617 0.163E-02 0.009154 0.144E-04 11143.4401 + 438 -263.549285 0.150E-03 0.600675 0.162E-02 0.009154 0.144E-04 11149.8567 + 439 -263.549276 0.150E-03 0.600587 0.162E-02 0.009153 0.144E-04 11155.5174 + 440 -263.549272 0.150E-03 0.600526 0.162E-02 0.009153 0.144E-04 11169.7610 + 441 -263.549276 0.149E-03 0.600568 0.162E-02 0.009153 0.144E-04 11178.7399 + 442 -263.549283 0.149E-03 0.600642 0.162E-02 0.009154 0.143E-04 11191.9231 + 443 -263.549279 0.149E-03 0.600585 0.161E-02 0.009154 0.143E-04 11193.2513 + 444 -263.549285 0.149E-03 0.600655 0.161E-02 0.009154 0.143E-04 11196.6727 + 445 -263.549293 0.149E-03 0.600741 0.161E-02 0.009155 0.143E-04 11201.1046 + 446 -263.549285 0.148E-03 0.600651 0.161E-02 0.009154 0.143E-04 11210.2116 + 448 -263.549278 0.148E-03 0.600559 0.160E-02 0.009154 0.142E-04 11213.2959 + 449 -263.549279 0.148E-03 0.600574 0.160E-02 0.009154 0.142E-04 11218.3670 + 450 -263.549273 0.147E-03 0.600504 0.160E-02 0.009153 0.142E-04 11220.6112 + 451 -263.549270 0.147E-03 0.600460 0.160E-02 0.009153 0.141E-04 11223.2864 + 452 -263.549267 0.147E-03 0.600416 0.159E-02 0.009153 0.141E-04 11239.3494 + 453 -263.549274 0.147E-03 0.600490 0.159E-02 0.009154 0.141E-04 11247.0307 + 454 -263.549274 0.146E-03 0.600500 0.159E-02 0.009154 0.141E-04 11260.6658 + 455 -263.549274 0.146E-03 0.600510 0.158E-02 0.009153 0.140E-04 11275.8847 + 456 -263.549283 0.146E-03 0.600627 0.158E-02 0.009154 0.140E-04 11279.7340 + 457 -263.549276 0.146E-03 0.600545 0.158E-02 0.009154 0.140E-04 11287.5421 + 459 -263.549262 0.146E-03 0.600383 0.158E-02 0.009152 0.140E-04 11290.9055 + 460 -263.549262 0.146E-03 0.600388 0.158E-02 0.009152 0.140E-04 11293.4684 + 461 -263.549257 0.145E-03 0.600336 0.158E-02 0.009152 0.140E-04 11297.9576 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.151795504110948E-003 + ------- + +.. >>>>> [ RES MEM : 4.947929 GB ] [ VIRT MEM : 16.306168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16364.828128 s ] [ CPU TIME: 2081704.887332 s ] <<<<< .. + +* Number of generators 2621418 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.948807 GB ] [ VIRT MEM : 16.306168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16364.884923 s ] [ CPU TIME: 2081712.157629 s ] <<<<< .. + +* Number of selectors 2621418 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9145644319675026 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.47635273 +# PT2 -0.07290417 0.00014531 +# rPT2 -0.07224302 0.00014399 +# +# E+PT2 -263.54925690 0.00014531 +# E+rPT2 -263.54859574 0.00014399 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.447227084335235E-003 + E = -263.476352726848 + Variance = 0.600336397482899 +/- 1.575765637465878E-003 + PT norm = 9.566501713850757E-002 +/- 7.293512473251452E-005 + PT2 = -7.290417096353924E-002 +/- 1.453066029728799E-004 + rPT2 = -7.224301763950264E-002 +/- 1.439888464948859E-004 + E+PT2 = -263.549256897811 +/- 1.453066029728799E-004 + E+rPT2 = -263.548595744487 +/- 1.439888464948859E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.17078098441 + Vee = 296.389531741167 + Vecp = 0.000000000000000E+000 + T = 263.222852345742 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0800 -263.60428779 + -0.0879 -263.60477227 + -0.0962 -263.60520232 + -0.1060 -263.60438583 + -0.1184 -263.60289135 + -0.1358 -263.60029890 + -0.1604 -263.59684430 + =========== =================== + +* Number of unique alpha determinants 362037 +* Number of unique beta determinants 362037 + +.. >>>>> [ RES MEM : 4.840633 GB ] [ VIRT MEM : 17.000252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16457.414121 s ] [ CPU TIME: 2093146.638205 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.244201891124249 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4763527268 0.003447 0.174E-02 + 1 -263.4894596344 0.003361 0.248E-03 + 2 -263.4898081059 0.003506 0.205E-04 + 3 -263.4898725740 0.003581 0.299E-05 + 4 -263.4898907344 0.003604 0.965E-06 + 5 -263.4898973388 0.003607 0.323E-06 + 6 -263.4898993180 0.003609 0.804E-07 + 7 -263.4898997974 0.003610 0.185E-07 + 8 -263.4898998986 0.003609 0.423E-08 + 9 -263.4898999215 0.003609 0.996E-09 + 10 -263.4898999269 0.003609 0.239E-09 + 11 -263.4898999282 0.003609 0.543E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.917236 GB ] [ VIRT MEM : 24.435078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17411.249175 s ] [ CPU TIME: 2211984.924591 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.214066 GB ] [ VIRT MEM : 17.388187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17411.740815 s ] [ CPU TIME: 2211999.848958 s ] <<<<< .. + +* Energy of state 1 -263.4898999282414 +* S^2 of state 1 0.3608555684720067E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.198189 GB ] [ VIRT MEM : 17.388187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17440.106448 s ] [ CPU TIME: 2212335.854196 s ] <<<<< .. + +* Number of generators 5242862 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.915020 GB ] [ VIRT MEM : 16.435703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17441.765101 s ] [ CPU TIME: 2212474.147307 s ] <<<<< .. + +* Number of selectors 5242862 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4898999282414 + +.. >>>>> [ RES MEM : 5.540054 GB ] [ VIRT MEM : 17.109531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17443.962658 s ] [ CPU TIME: 2212744.516737 s ] <<<<< .. + +* Number of generators 5242862 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.540115 GB ] [ VIRT MEM : 17.109531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17444.040484 s ] [ CPU TIME: 2212748.099912 s ] <<<<< .. + +* Number of selectors 5242862 +* pt2_n_tasks_max 525 +* Number of tasks 5642650 +* Number of fragmented tasks 10750 +* Number of threads for PT2 128 +* Memory (Gb) 58.56299983240664 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.553212 0.129E-02 0.526892 0.746E-02 0.007860 0.197E-03 4349.7585 + 4 -263.554390 0.153E-02 0.541476 0.166E-01 0.007954 0.165E-03 5363.7983 + 5 -263.554098 0.119E-02 0.540967 0.125E-01 0.007901 0.136E-03 6160.4695 + 6 -263.553334 0.124E-02 0.532021 0.137E-01 0.007830 0.132E-03 7008.2604 + 7 -263.552909 0.113E-02 0.527349 0.124E-01 0.007787 0.119E-03 7526.5367 + 8 -263.553072 0.987E-03 0.529215 0.109E-01 0.007802 0.104E-03 8303.3080 + 9 -263.553469 0.973E-03 0.532427 0.102E-01 0.007850 0.107E-03 9097.9267 + 10 -263.553873 0.956E-03 0.536584 0.998E-02 0.007890 0.103E-03 9203.4727 + 11 -263.553711 0.880E-03 0.534694 0.923E-02 0.007872 0.946E-04 9331.7675 + 12 -263.554188 0.939E-03 0.539758 0.988E-02 0.007914 0.964E-04 9691.0685 + 13 -263.553667 0.101E-02 0.533764 0.109E-01 0.007871 0.993E-04 9835.5387 + 14 -263.553958 0.990E-03 0.536744 0.106E-01 0.007900 0.970E-04 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0.008019 0.125E-04 36553.1866 + 721 -263.554977 0.131E-03 0.546263 0.143E-02 0.008019 0.125E-04 36558.0710 + 722 -263.554976 0.131E-03 0.546260 0.143E-02 0.008019 0.124E-04 36563.5405 + 723 -263.554969 0.131E-03 0.546182 0.143E-02 0.008018 0.124E-04 36568.4832 + 724 -263.554974 0.131E-03 0.546262 0.143E-02 0.008018 0.124E-04 36580.3122 + 726 -263.554998 0.132E-03 0.546530 0.144E-02 0.008020 0.125E-04 36607.5665 + 728 -263.555001 0.131E-03 0.546554 0.144E-02 0.008021 0.125E-04 36611.3188 + 729 -263.555002 0.131E-03 0.546572 0.143E-02 0.008021 0.124E-04 36613.6549 + 730 -263.555004 0.131E-03 0.546587 0.143E-02 0.008021 0.124E-04 36619.0744 + 731 -263.555003 0.131E-03 0.546579 0.143E-02 0.008021 0.124E-04 36625.9800 + 732 -263.555007 0.131E-03 0.546613 0.143E-02 0.008021 0.124E-04 36635.5198 + 734 -263.554999 0.131E-03 0.546521 0.143E-02 0.008021 0.124E-04 36650.5065 + 735 -263.555003 0.130E-03 0.546568 0.142E-02 0.008021 0.124E-04 36679.8855 + 736 -263.555001 0.130E-03 0.546552 0.142E-02 0.008021 0.124E-04 36693.4987 + 739 -263.555005 0.130E-03 0.546617 0.142E-02 0.008021 0.124E-04 36703.0352 + 740 -263.555006 0.130E-03 0.546643 0.142E-02 0.008021 0.123E-04 36708.9319 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.020926407889116E-003 + ------- + +.. >>>>> [ RES MEM : 6.756447 GB ] [ VIRT MEM : 18.322060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54187.711844 s ] [ CPU TIME: 6896589.813113 s ] <<<<< .. + +* Number of generators 5242862 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.758175 GB ] [ VIRT MEM : 18.329872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54187.831921 s ] [ CPU TIME: 6896590.158172 s ] <<<<< .. + +* Number of selectors 5242862 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9241456881333859 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.48989993 +# PT2 -0.06510627 0.00013014 +# rPT2 -0.06458822 0.00012910 +# +# E+PT2 -263.55500620 0.00013014 +# E+rPT2 -263.55448815 0.00012910 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.608555684720067E-003 + E = -263.489899928241 + Variance = 0.546643215508728 +/- 1.422444576303468E-003 + PT norm = 8.955962487577265E-002 +/- 6.887270914595967E-005 + PT2 = -6.510627441479791E-002 +/- 1.301366665661005E-004 + rPT2 = -6.458821707879214E-002 +/- 1.291011556970807E-004 + E+PT2 = -263.555006202656 +/- 1.301366665661005E-004 + E+rPT2 = -263.554488145320 +/- 1.291011556970807E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.19113426030 + Vee = 296.366857458575 + Vecp = 0.000000000000000E+000 + T = 263.252332702827 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0722 -263.60420592 + -0.0800 -263.60424422 + -0.0879 -263.60453341 + -0.0962 -263.60487778 + -0.1060 -263.60440845 + -0.1184 -263.60330626 + -0.1358 -263.60117443 + =========== =================== + +* Number of unique alpha determinants 606582 +* Number of unique beta determinants 606582 + +.. >>>>> [ RES MEM : 7.642788 GB ] [ VIRT MEM : 20.648445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54602.459391 s ] [ CPU TIME: 6943208.131821 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.87155246362090 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4898999282 0.003609 0.168E-02 + 1 -263.5028053358 0.003408 0.245E-03 + 2 -263.5031552433 0.003553 0.207E-04 + 3 -263.5032181204 0.003622 0.283E-05 + 4 -263.5032351746 0.003640 0.913E-06 + 5 -263.5032415516 0.003639 0.325E-06 + 6 -263.5032437153 0.003640 0.938E-07 + 7 -263.5032443045 0.003641 0.237E-07 + 8 -263.5032444387 0.003641 0.569E-08 + 9 -263.5032444699 0.003641 0.139E-08 + 10 -263.5032444777 0.003641 0.359E-09 + 11 -263.5032444798 0.003641 0.916E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.981133 GB ] [ VIRT MEM : 34.656265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59421.362832 s ] [ CPU TIME: 7492701.214867 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.496700 GB ] [ VIRT MEM : 20.476559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59422.569590 s ] [ CPU TIME: 7492710.137255 s ] <<<<< .. + +* Energy of state 1 -263.5032444797643 +* S^2 of state 1 0.3640583485380825E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.488312 GB ] [ VIRT MEM : 20.476559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59488.780661 s ] [ CPU TIME: 7493342.165942 s ] <<<<< .. + +* Number of generators 10485738 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.254524 GB ] [ VIRT MEM : 19.556152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59492.226630 s ] [ CPU TIME: 7493558.190987 s ] <<<<< .. + +* Number of selectors 10485738 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5032444797643 + +.. >>>>> [ RES MEM : 8.844471 GB ] [ VIRT MEM : 21.233894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59497.038386 s ] [ CPU TIME: 7494058.349579 s ] <<<<< .. + +* Number of generators 10485738 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.844471 GB ] [ VIRT MEM : 21.233894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59497.228680 s ] [ CPU TIME: 7494058.539713 s ] <<<<< .. + +* Number of selectors 10485738 +* pt2_n_tasks_max 870 +* Number of tasks 11100354 +* Number of fragmented tasks 11378 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755895994604 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.562010 0.515E-03 0.505698 0.182E-02 0.007078 0.123E-03 9354.5612 + 4 -263.561974 0.353E-03 0.507723 0.252E-02 0.007061 0.854E-04 11574.8763 + 5 -263.563138 0.126E-02 0.521498 0.148E-01 0.007155 0.119E-03 13268.5378 + 6 -263.563391 0.105E-02 0.523511 0.121E-01 0.007185 0.994E-04 15082.5979 + 7 -263.562952 0.989E-03 0.518479 0.114E-01 0.007143 0.945E-04 16066.4725 + 8 -263.562654 0.905E-03 0.513841 0.109E-01 0.007131 0.822E-04 17818.3594 + 9 -263.562529 0.806E-03 0.512226 0.973E-02 0.007122 0.731E-04 19546.3966 + 10 -263.562099 0.848E-03 0.507484 0.998E-02 0.007082 0.774E-04 19771.7384 + 11 -263.561810 0.817E-03 0.504244 0.958E-02 0.007053 0.754E-04 20082.4122 + 12 -263.561742 0.747E-03 0.503504 0.876E-02 0.007046 0.689E-04 20858.5114 + 13 -263.561656 0.691E-03 0.503399 0.804E-02 0.007028 0.660E-04 21188.9202 + 14 -263.561607 0.637E-03 0.502940 0.739E-02 0.007024 0.610E-04 22236.9585 + 15 -263.561616 0.595E-03 0.502706 0.687E-02 0.007028 0.581E-04 23031.6120 + 16 -263.561620 0.556E-03 0.502033 0.645E-02 0.007035 0.548E-04 23162.7315 + 17 -263.561226 0.658E-03 0.497703 0.748E-02 0.007000 0.628E-04 23378.5566 + 18 -263.561199 0.625E-03 0.497124 0.711E-02 0.006998 0.598E-04 23954.7049 + 19 -263.561334 0.606E-03 0.499313 0.708E-02 0.007004 0.569E-04 25228.9167 + 20 -263.562027 0.904E-03 0.505911 0.947E-02 0.007078 0.916E-04 26337.9293 + 21 -263.562057 0.860E-03 0.506725 0.904E-02 0.007075 0.872E-04 26503.7335 + 22 -263.561883 0.838E-03 0.505133 0.876E-02 0.007056 0.852E-04 26817.8334 + 23 -263.561574 0.848E-03 0.501581 0.901E-02 0.007029 0.845E-04 27187.6652 + 24 -263.561595 0.812E-03 0.501570 0.862E-02 0.007032 0.809E-04 27955.5175 + 25 -263.561700 0.786E-03 0.502516 0.832E-02 0.007043 0.784E-04 28240.8565 + 26 -263.561622 0.754E-03 0.502367 0.796E-02 0.007029 0.759E-04 28451.8538 + 27 -263.561621 0.725E-03 0.502283 0.766E-02 0.007029 0.731E-04 29510.7940 + 28 -263.561535 0.704E-03 0.501308 0.744E-02 0.007022 0.707E-04 30409.9345 + 29 -263.561657 0.694E-03 0.502180 0.725E-02 0.007039 0.710E-04 31145.3890 + 30 -263.561644 0.671E-03 0.502019 0.700E-02 0.007038 0.689E-04 31882.4813 + 31 -263.561855 0.686E-03 0.504300 0.716E-02 0.007058 0.700E-04 32149.4578 + 32 -263.561912 0.667E-03 0.504759 0.695E-02 0.007063 0.681E-04 32582.1928 + 33 -263.561958 0.648E-03 0.505242 0.675E-02 0.007069 0.662E-04 32853.8402 + 34 -263.561782 0.652E-03 0.503379 0.681E-02 0.007053 0.664E-04 33681.2340 + 35 -263.561903 0.646E-03 0.504776 0.677E-02 0.007062 0.652E-04 33951.8294 + 36 -263.561754 0.646E-03 0.503327 0.673E-02 0.007046 0.652E-04 34237.4785 + 37 -263.561678 0.632E-03 0.502685 0.658E-02 0.007038 0.639E-04 34488.2675 + 38 -263.561626 0.617E-03 0.502203 0.642E-02 0.007033 0.624E-04 34691.7902 + 39 -263.561512 0.612E-03 0.500983 0.638E-02 0.007021 0.617E-04 34938.3011 + 40 -263.561444 0.600E-03 0.500106 0.628E-02 0.007016 0.603E-04 35220.2526 + 41 -263.561659 0.624E-03 0.502441 0.656E-02 0.007037 0.622E-04 35735.8943 + 42 -263.561611 0.611E-03 0.502168 0.640E-02 0.007030 0.611E-04 36235.8620 + 43 -263.561448 0.618E-03 0.500401 0.650E-02 0.007014 0.616E-04 36751.9722 + 44 -263.561432 0.604E-03 0.500311 0.635E-02 0.007012 0.602E-04 36923.7391 + 45 -263.561511 0.595E-03 0.501374 0.629E-02 0.007017 0.589E-04 37196.5832 + 46 -263.561485 0.582E-03 0.501224 0.615E-02 0.007013 0.578E-04 37369.8689 + 47 -263.561367 0.582E-03 0.499924 0.616E-02 0.007002 0.575E-04 37722.0802 + 48 -263.561393 0.569E-03 0.500220 0.603E-02 0.007005 0.562E-04 37952.3350 + 49 -263.561432 0.557E-03 0.500927 0.592E-02 0.007005 0.549E-04 38201.8884 + 50 -263.561442 0.545E-03 0.500910 0.580E-02 0.007008 0.539E-04 38435.9099 + 51 -263.561426 0.535E-03 0.500698 0.569E-02 0.007006 0.529E-04 38624.3276 + 52 -263.561306 0.535E-03 0.499472 0.568E-02 0.006994 0.530E-04 38777.8639 + 53 -263.561292 0.525E-03 0.499370 0.557E-02 0.006993 0.520E-04 38908.1030 + 54 -263.561295 0.515E-03 0.499270 0.547E-02 0.006994 0.510E-04 39107.5148 + 55 -263.561302 0.503E-03 0.499248 0.533E-02 0.006996 0.498E-04 39288.4600 + 56 -263.561333 0.495E-03 0.499653 0.525E-02 0.006998 0.490E-04 39371.5948 + 57 -263.561411 0.492E-03 0.500496 0.522E-02 0.007005 0.486E-04 39376.7537 + 58 -263.561338 0.489E-03 0.499696 0.520E-02 0.006998 0.483E-04 39608.5980 + 59 -263.561619 0.557E-03 0.502572 0.587E-02 0.007026 0.550E-04 39631.4322 + 60 -263.561539 0.549E-03 0.501644 0.581E-02 0.007019 0.539E-04 39748.7870 + 61 -263.561451 0.547E-03 0.500570 0.582E-02 0.007012 0.535E-04 39887.7202 + 62 -263.561469 0.538E-03 0.500751 0.573E-02 0.007014 0.526E-04 40037.1475 + 63 -263.561409 0.533E-03 0.500119 0.567E-02 0.007009 0.521E-04 40267.0133 + 64 -263.561320 0.532E-03 0.499265 0.564E-02 0.006999 0.521E-04 40305.6923 + 65 -263.561327 0.524E-03 0.499550 0.555E-02 0.006998 0.514E-04 40368.5156 + 67 -263.561261 0.510E-03 0.498693 0.542E-02 0.006993 0.500E-04 40511.1939 + 68 -263.561301 0.504E-03 0.499084 0.535E-02 0.006997 0.494E-04 40679.7207 + 69 -263.561247 0.500E-03 0.498452 0.531E-02 0.006992 0.489E-04 40875.5750 + 70 -263.561169 0.499E-03 0.497518 0.532E-02 0.006986 0.487E-04 40914.7646 + 71 -263.561152 0.492E-03 0.497266 0.525E-02 0.006985 0.479E-04 41147.4085 + 72 -263.561174 0.485E-03 0.497563 0.519E-02 0.006987 0.472E-04 41165.1015 + 73 -263.561166 0.479E-03 0.497443 0.512E-02 0.006986 0.466E-04 41284.3392 + 74 -263.561145 0.473E-03 0.497095 0.506E-02 0.006985 0.460E-04 41539.6627 + 75 -263.561025 0.482E-03 0.495807 0.516E-02 0.006974 0.468E-04 41623.0925 + 76 -263.561028 0.475E-03 0.495809 0.509E-02 0.006975 0.461E-04 41721.4682 + 77 -263.561222 0.508E-03 0.497951 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-263.560751 0.120E-03 0.493603 0.131E-02 0.006941 0.114E-04 87709.2266 + 1033 -263.560751 0.120E-03 0.493594 0.131E-02 0.006941 0.114E-04 87725.5127 + 1034 -263.560750 0.120E-03 0.493587 0.131E-02 0.006941 0.114E-04 87729.9904 + 1035 -263.560749 0.120E-03 0.493583 0.131E-02 0.006941 0.113E-04 87752.1559 + 1036 -263.560756 0.120E-03 0.493653 0.131E-02 0.006942 0.114E-04 87772.3231 + 1037 -263.560754 0.120E-03 0.493628 0.131E-02 0.006942 0.113E-04 87778.8478 + 1038 -263.560754 0.119E-03 0.493620 0.130E-02 0.006942 0.113E-04 87781.3590 + 1039 -263.560750 0.119E-03 0.493574 0.130E-02 0.006941 0.113E-04 87791.7809 + 1040 -263.560746 0.119E-03 0.493539 0.130E-02 0.006941 0.113E-04 87818.9120 + 1041 -263.560740 0.119E-03 0.493471 0.130E-02 0.006940 0.113E-04 87822.8512 + 1042 -263.560741 0.119E-03 0.493488 0.130E-02 0.006940 0.113E-04 87868.7912 + 1043 -263.560738 0.119E-03 0.493466 0.130E-02 0.006940 0.113E-04 87882.3202 + 1044 -263.560747 0.119E-03 0.493569 0.130E-02 0.006941 0.113E-04 87896.4852 + 1045 -263.560747 0.119E-03 0.493563 0.130E-02 0.006941 0.113E-04 87915.8511 + 1046 -263.560748 0.119E-03 0.493586 0.130E-02 0.006941 0.113E-04 87918.6727 + 1047 -263.560749 0.119E-03 0.493590 0.130E-02 0.006941 0.113E-04 87964.7232 + 1048 -263.560752 0.119E-03 0.493628 0.130E-02 0.006941 0.113E-04 87969.8544 + 1049 -263.560752 0.119E-03 0.493632 0.130E-02 0.006941 0.113E-04 87993.3407 + 1050 -263.560755 0.119E-03 0.493672 0.130E-02 0.006942 0.113E-04 88009.5260 + 1051 -263.560754 0.119E-03 0.493669 0.130E-02 0.006941 0.113E-04 88020.6987 + 1052 -263.560754 0.119E-03 0.493669 0.130E-02 0.006941 0.113E-04 88058.4266 + 1054 -263.560750 0.118E-03 0.493626 0.129E-02 0.006941 0.112E-04 88079.1637 + 1055 -263.560743 0.118E-03 0.493547 0.130E-02 0.006940 0.112E-04 88105.2605 + 1057 -263.560736 0.118E-03 0.493467 0.129E-02 0.006940 0.112E-04 88116.4572 + 1058 -263.560739 0.118E-03 0.493491 0.129E-02 0.006940 0.112E-04 88122.9791 + 1059 -263.560741 0.118E-03 0.493499 0.129E-02 0.006940 0.112E-04 88135.6337 + 1060 -263.560746 0.118E-03 0.493552 0.129E-02 0.006941 0.112E-04 88154.9144 + 1061 -263.560744 0.118E-03 0.493527 0.129E-02 0.006941 0.112E-04 88167.8459 + 1062 -263.560743 0.118E-03 0.493518 0.129E-02 0.006941 0.112E-04 88176.2052 + 1063 -263.560751 0.118E-03 0.493604 0.129E-02 0.006941 0.112E-04 88200.5634 + 1064 -263.560749 0.118E-03 0.493580 0.129E-02 0.006941 0.112E-04 88203.1820 + 1065 -263.560755 0.118E-03 0.493638 0.129E-02 0.006942 0.112E-04 88207.5444 + 1066 -263.560752 0.118E-03 0.493610 0.129E-02 0.006941 0.112E-04 88222.6072 + 1067 -263.560752 0.118E-03 0.493603 0.129E-02 0.006941 0.112E-04 88248.8089 + 1068 -263.560756 0.118E-03 0.493657 0.129E-02 0.006942 0.112E-04 88258.6605 + 1069 -263.560753 0.118E-03 0.493630 0.129E-02 0.006941 0.112E-04 88261.0884 + 1070 -263.560754 0.118E-03 0.493638 0.129E-02 0.006942 0.112E-04 88296.6192 + 1071 -263.560748 0.118E-03 0.493577 0.129E-02 0.006941 0.112E-04 88302.7494 + 1072 -263.560749 0.118E-03 0.493580 0.129E-02 0.006941 0.112E-04 88343.1237 + 1073 -263.560749 0.118E-03 0.493573 0.128E-02 0.006941 0.112E-04 88349.6203 + 1074 -263.560754 0.118E-03 0.493626 0.128E-02 0.006942 0.112E-04 88392.2105 + 1076 -263.560746 0.117E-03 0.493532 0.128E-02 0.006941 0.112E-04 88413.4667 + 1077 -263.560745 0.117E-03 0.493522 0.128E-02 0.006941 0.111E-04 88439.4174 + 1078 -263.560744 0.117E-03 0.493507 0.128E-02 0.006941 0.111E-04 88494.0510 + 1080 -263.560748 0.117E-03 0.493553 0.128E-02 0.006941 0.111E-04 88511.4280 + 1081 -263.560748 0.117E-03 0.493551 0.128E-02 0.006941 0.111E-04 88519.0057 + 1082 -263.560752 0.117E-03 0.493591 0.128E-02 0.006942 0.111E-04 88541.2850 + 1083 -263.560753 0.117E-03 0.493605 0.128E-02 0.006942 0.111E-04 88543.2975 + 1084 -263.560758 0.117E-03 0.493645 0.128E-02 0.006942 0.111E-04 88550.4037 + 1085 -263.560759 0.116E-03 0.493647 0.127E-02 0.006942 0.111E-04 88575.2278 + 1086 -263.560759 0.116E-03 0.493638 0.127E-02 0.006942 0.111E-04 88588.5717 + 1087 -263.560761 0.116E-03 0.493672 0.127E-02 0.006943 0.110E-04 88591.4663 + 1088 -263.560758 0.116E-03 0.493637 0.127E-02 0.006942 0.110E-04 88602.5434 + 1089 -263.560754 0.116E-03 0.493602 0.127E-02 0.006942 0.110E-04 88637.7829 + 1090 -263.560751 0.116E-03 0.493570 0.127E-02 0.006942 0.110E-04 88647.6570 + 1091 -263.560758 0.116E-03 0.493641 0.127E-02 0.006942 0.110E-04 88687.4412 + 1092 -263.560758 0.116E-03 0.493625 0.127E-02 0.006942 0.110E-04 88711.6448 + 1093 -263.560756 0.116E-03 0.493609 0.127E-02 0.006942 0.110E-04 88733.1492 + 1095 -263.560762 0.116E-03 0.493676 0.127E-02 0.006943 0.110E-04 88741.6461 + 1096 -263.560760 0.116E-03 0.493650 0.126E-02 0.006943 0.110E-04 88781.6620 + 1097 -263.560754 0.116E-03 0.493591 0.126E-02 0.006942 0.110E-04 88803.6154 + 1098 -263.560756 0.116E-03 0.493608 0.126E-02 0.006942 0.110E-04 88828.2950 + 1101 -263.560761 0.115E-03 0.493657 0.126E-02 0.006943 0.110E-04 88840.9400 + 1102 -263.560760 0.115E-03 0.493643 0.126E-02 0.006943 0.110E-04 88855.6659 + 1103 -263.560765 0.115E-03 0.493690 0.126E-02 0.006943 0.110E-04 88879.5893 + 1104 -263.560761 0.115E-03 0.493650 0.126E-02 0.006943 0.110E-04 88884.9692 + 1105 -263.560763 0.115E-03 0.493662 0.126E-02 0.006943 0.109E-04 88903.3860 + 1106 -263.560762 0.115E-03 0.493647 0.126E-02 0.006943 0.109E-04 88925.7627 + 1107 -263.560760 0.115E-03 0.493625 0.126E-02 0.006943 0.109E-04 88954.9383 + 1108 -263.560758 0.115E-03 0.493600 0.126E-02 0.006943 0.109E-04 88973.6689 + 1109 -263.560759 0.115E-03 0.493608 0.125E-02 0.006943 0.109E-04 88980.1511 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.942937110254959E-003 + ------- + +.. >>>>> [ RES MEM : 10.095139 GB ] [ VIRT MEM : 22.262337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148516.285894 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485738 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.957397 GB ] [ VIRT MEM : 22.124596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148516.549599 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485738 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9333783079168824 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.50324448 +# PT2 -0.05751479 0.00011484 +# rPT2 -0.05711822 0.00011405 +# +# E+PT2 -263.56075927 0.00011484 +# E+rPT2 -263.56036270 0.00011405 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.640583485380825E-003 + E = -263.503244479764 + Variance = 0.493608422996555 +/- 1.254263952449779E-003 + PT norm = 8.332428883737898E-002 +/- 6.546412792332383E-005 + PT2 = -5.751479316519608E-002 +/- 1.148382797802616E-004 + rPT2 = -5.711822492171521E-002 +/- 1.140464623644184E-004 + E+PT2 = -263.560759272929 +/- 1.148382797802616E-004 + E+rPT2 = -263.560362704686 +/- 1.140464623644184E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.21431205030 + Vee = 296.346405589330 + Vecp = 0.000000000000000E+000 + T = 263.282617810554 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0646 -263.60528168 + -0.0722 -263.60477702 + -0.0800 -263.60459183 + -0.0879 -263.60467055 + -0.0962 -263.60486797 + -0.1060 -263.60453526 + -0.1184 -263.60367809 + =========== =================== + +* Number of unique alpha determinants 1032613 +* Number of unique beta determinants 1032623 + +.. >>>>> [ RES MEM : 12.956322 GB ] [ VIRT MEM : 27.472797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150546.391522 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.79531356692314 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5032444798 0.003641 0.158E-02 + 1 -263.5156945473 0.003290 0.224E-03 + 2 -263.5160419368 0.003428 0.205E-04 + 3 -263.5161017097 0.003489 0.268E-05 + 4 -263.5161175119 0.003502 0.831E-06 + 5 -263.5161234114 0.003498 0.318E-06 + 6 -263.5161256723 0.003498 0.106E-06 + 7 -263.5161263847 0.003499 0.301E-07 + 8 -263.5161265605 0.003499 0.747E-08 + 9 -263.5161266022 0.003499 0.186E-08 + 10 -263.5161266128 0.003499 0.498E-09 + 11 -263.5161266157 0.003499 0.136E-09 + 12 -263.5161266166 0.003499 0.369E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.722595 GB ] [ VIRT MEM : 55.660313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154146.023380 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.816288 GB ] [ VIRT MEM : 27.300919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154148.260183 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.5161266165501 +* S^2 of state 1 0.3498684268290402E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.807560 GB ] [ VIRT MEM : 27.300919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154266.963385 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971492 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.913494 GB ] [ VIRT MEM : 24.370300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154274.062325 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971492 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5161266165501 + +.. >>>>> [ RES MEM : 15.211010 GB ] [ VIRT MEM : 27.878132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154284.745305 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971492 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.211010 GB ] [ VIRT MEM : 27.878132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154285.194193 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971492 +* pt2_n_tasks_max 870 +* Number of tasks 21605485 +* Number of fragmented tasks 12040 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091812774539 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.563331 0.186E-02 0.406813 0.199E-01 0.005679 0.176E-03 1460.9447 + 4 -263.562715 0.142E-02 0.401093 0.147E-01 0.005601 0.145E-03 1816.9467 + 5 -263.562700 0.107E-02 0.404095 0.116E-01 0.005565 0.116E-03 2104.0382 + 6 -263.562634 0.867E-03 0.404006 0.936E-02 0.005549 0.948E-04 2413.8860 + 7 -263.562532 0.734E-03 0.401973 0.812E-02 0.005552 0.795E-04 2632.7240 + 8 -263.562542 0.632E-03 0.401904 0.699E-02 0.005554 0.684E-04 2893.2219 + 9 -263.563006 0.737E-03 0.405196 0.703E-02 0.005616 0.889E-04 3133.8913 + 10 -263.563965 0.118E-02 0.415603 0.124E-01 0.005708 0.123E-03 3171.6383 + 11 -263.564776 0.135E-02 0.424712 0.146E-01 0.005779 0.133E-03 3209.2411 + 12 -263.564413 0.129E-02 0.420397 0.140E-01 0.005748 0.125E-03 3349.2059 + 13 -263.564298 0.119E-02 0.419818 0.129E-01 0.005733 0.116E-03 3393.7155 + 14 -263.563941 0.116E-02 0.415831 0.126E-01 0.005700 0.112E-03 3575.3849 + 15 -263.564314 0.114E-02 0.420165 0.125E-01 0.005733 0.109E-03 3689.7728 + 17 -263.564883 0.114E-02 0.426074 0.126E-01 0.005791 0.108E-03 3735.8190 + 18 -263.564673 0.109E-02 0.423870 0.120E-01 0.005770 0.104E-03 3815.2458 + 19 -263.564520 0.104E-02 0.422289 0.115E-01 0.005754 0.990E-04 4037.0583 + 20 -263.564633 0.995E-03 0.423965 0.110E-01 0.005759 0.937E-04 4209.7667 + 21 -263.564750 0.953E-03 0.424784 0.105E-01 0.005774 0.903E-04 4225.4767 + 22 -263.564799 0.910E-03 0.425209 0.100E-01 0.005779 0.862E-04 4283.1775 + 23 -263.564814 0.869E-03 0.425513 0.959E-02 0.005779 0.825E-04 4319.6389 + 24 -263.564941 0.842E-03 0.426914 0.928E-02 0.005791 0.799E-04 4413.7256 + 25 -263.564776 0.824E-03 0.425230 0.906E-02 0.005776 0.782E-04 4456.4527 + 26 -263.564653 0.800E-03 0.423983 0.878E-02 0.005765 0.755E-04 4495.1151 + 27 -263.564514 0.782E-03 0.422361 0.861E-02 0.005754 0.735E-04 4658.4029 + 28 -263.564744 0.788E-03 0.424637 0.860E-02 0.005778 0.749E-04 4780.2038 + 29 -263.565170 0.878E-03 0.429631 0.975E-02 0.005814 0.816E-04 4922.5835 + 30 -263.565258 0.853E-03 0.430306 0.944E-02 0.005825 0.795E-04 5038.4283 + 31 -263.565368 0.834E-03 0.431781 0.926E-02 0.005832 0.775E-04 5096.7954 + 32 -263.565511 0.820E-03 0.433186 0.908E-02 0.005847 0.766E-04 5190.4499 + 33 -263.565511 0.795E-03 0.432781 0.880E-02 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0.005934 0.996E-05 16627.7550 + 1819 -263.566469 0.106E-03 0.443859 0.117E-02 0.005934 0.995E-05 16634.6549 + 1829 -263.566458 0.106E-03 0.443747 0.116E-02 0.005933 0.993E-05 16644.1673 + 1873 -263.566455 0.104E-03 0.443728 0.115E-02 0.005932 0.979E-05 16666.8757 + 1891 -263.566461 0.104E-03 0.443783 0.114E-02 0.005933 0.975E-05 16687.1424 + 1914 -263.566473 0.103E-03 0.443903 0.113E-02 0.005934 0.968E-05 16693.5208 + 1916 -263.566473 0.103E-03 0.443905 0.113E-02 0.005934 0.968E-05 16698.9746 + 1929 -263.566473 0.103E-03 0.443888 0.113E-02 0.005934 0.964E-05 16713.5842 + 1935 -263.566470 0.102E-03 0.443857 0.113E-02 0.005934 0.963E-05 16715.8724 + 1964 -263.566472 0.101E-03 0.443896 0.112E-02 0.005934 0.953E-05 16735.0101 + 2001 -263.566469 0.100E-03 0.443868 0.111E-02 0.005934 0.942E-05 16756.9746 + 2002 -263.566470 0.100E-03 0.443875 0.110E-02 0.005934 0.942E-05 16797.8861 + 2109 -263.566425 0.970E-04 0.443403 0.107E-02 0.005929 0.912E-05 16799.5148 + 2111 -263.566425 0.969E-04 0.443401 0.107E-02 0.005929 0.911E-05 16804.5277 + 2121 -263.566413 0.966E-04 0.443267 0.106E-02 0.005929 0.908E-05 16806.0416 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.928146462698376E-003 + ------- + +.. >>>>> [ RES MEM : 21.256512 GB ] [ VIRT MEM : 34.818150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171165.510612 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971492 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.256512 GB ] [ VIRT MEM : 34.818150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171166.000411 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971492 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9420860117285775 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.51612662 +# PT2 -0.05028196 0.00009611 +# rPT2 -0.04998564 0.00009554 +# +# E+PT2 -263.56640858 0.00009611 +# E+rPT2 -263.56611226 0.00009554 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.498684268290402E-003 + E = -263.516126616550 + Variance = 0.443203799555446 +/- 1.058392913770656E-003 + PT norm = 7.699445735050267E-002 +/- 5.864270718226298E-005 + PT2 = -5.028196135958657E-002 +/- 9.610723961874246E-005 + rPT2 = -4.998563916955784E-002 +/- 9.554085941098209E-005 + E+PT2 = -263.566408577910 +/- 9.610723961874246E-005 + E+rPT2 = -263.566112255720 +/- 9.554085941098209E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.23592188075 + Vee = 296.326263792790 + Vecp = 0.000000000000000E+000 + T = 263.311487300752 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0571 -263.60640549 + -0.0646 -263.60587413 + -0.0722 -263.60537251 + -0.0800 -263.60508220 + -0.0879 -263.60501565 + -0.0962 -263.60508206 + -0.1060 -263.60479353 + =========== =================== + +* Number of unique alpha determinants 1785453 +* Number of unique beta determinants 1785704 + +.. >>>>> [ RES MEM : 24.595772 GB ] [ VIRT MEM : 41.690300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172167.029262 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.12318605557084 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5161266165 0.003499 0.146E-02 + 1 -263.5278736841 0.003058 0.171E-03 + 2 -263.5282001201 0.003182 0.186E-04 + 3 -263.5282506894 0.003229 0.227E-05 + 4 -263.5282634857 0.003235 0.561E-06 + 5 -263.5282674755 0.003229 0.201E-06 + 6 -263.5282689587 0.003227 0.738E-07 + 7 -263.5282694982 0.003227 0.238E-07 + 8 -263.5282696529 0.003227 0.641E-08 + 9 -263.5282696926 0.003227 0.167E-08 + 10 -263.5282697029 0.003227 0.469E-09 + 11 -263.5282697058 0.003227 0.139E-09 + 12 -263.5282697067 0.003226 0.428E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 72.115021 GB ] [ VIRT MEM : 98.065315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182182.720774 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.302464 GB ] [ VIRT MEM : 41.346546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182186.990340 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.5282697066750 +* S^2 of state 1 0.3226446722096319E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 24.294235 GB ] [ VIRT MEM : 41.346546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182458.486122 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942958 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.236061 GB ] [ VIRT MEM : 35.548386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182472.618394 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942958 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5282697066750 + +.. >>>>> [ RES MEM : 28.579025 GB ] [ VIRT MEM : 42.259331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182505.216551 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942958 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.579025 GB ] [ VIRT MEM : 42.259331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182506.129141 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942958 +* pt2_n_tasks_max 870 +* Number of tasks 42614820 +* Number of fragmented tasks 13002 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763501293957 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.570827 0.337E-02 0.385818 0.347E-01 0.004898 0.345E-03 2920.4969 + 4 -263.570625 0.227E-02 0.382096 0.236E-01 0.004896 0.230E-03 3627.9922 + 5 -263.571740 0.209E-02 0.392247 0.209E-01 0.005020 0.219E-03 4256.0364 + 6 -263.572210 0.175E-02 0.399763 0.186E-01 0.005043 0.178E-03 4863.6045 + 7 -263.572681 0.155E-02 0.405686 0.167E-01 0.005083 0.155E-03 5303.6651 + 8 -263.573303 0.148E-02 0.413236 0.164E-01 0.005139 0.145E-03 5853.3511 + 9 -263.573642 0.135E-02 0.416856 0.149E-01 0.005169 0.131E-03 6365.9006 + 10 -263.574026 0.127E-02 0.422029 0.143E-01 0.005198 0.121E-03 6493.2150 + 11 -263.573892 0.115E-02 0.419995 0.131E-01 0.005189 0.109E-03 6629.9033 + 12 -263.573540 0.111E-02 0.415476 0.128E-01 0.005162 0.103E-03 6923.7762 + 13 -263.573554 0.102E-02 0.416369 0.118E-01 0.005154 0.952E-04 7024.0339 + 14 -263.572973 0.111E-02 0.409887 0.127E-01 0.005100 0.103E-03 7359.1286 + 15 -263.572401 0.119E-02 0.403114 0.137E-01 0.005052 0.108E-03 7575.1404 + 16 -263.572372 0.111E-02 0.402463 0.128E-01 0.005052 0.101E-03 7585.7074 + 17 -263.572326 0.104E-02 0.401840 0.121E-01 0.005048 0.949E-04 7694.1916 + 18 -263.572799 0.109E-02 0.407130 0.126E-01 0.005092 0.999E-04 7912.2221 + 19 -263.572460 0.109E-02 0.403837 0.123E-01 0.005056 0.101E-03 8306.3972 + 20 -263.572392 0.103E-02 0.403344 0.117E-01 0.005046 0.961E-04 8667.0506 + 21 -263.572367 0.982E-03 0.402790 0.111E-01 0.005045 0.914E-04 8694.1508 + 22 -263.572808 0.104E-02 0.407347 0.116E-01 0.005088 0.972E-04 8827.5682 + 23 -263.572806 0.988E-03 0.407399 0.110E-01 0.005087 0.926E-04 8935.4048 + 24 -263.572629 0.962E-03 0.405465 0.107E-01 0.005070 0.903E-04 9097.9414 + 25 -263.572349 0.965E-03 0.402596 0.107E-01 0.005042 0.909E-04 9159.3160 + 26 -263.572450 0.936E-03 0.403478 0.103E-01 0.005054 0.884E-04 9245.0633 + 27 -263.572334 0.907E-03 0.402188 0.100E-01 0.005043 0.857E-04 9569.5643 + 28 -263.572454 0.883E-03 0.403443 0.974E-02 0.005054 0.833E-04 9847.9455 + 29 -263.572257 0.872E-03 0.400937 0.971E-02 0.005040 0.814E-04 10151.7571 + 30 -263.571945 0.899E-03 0.397494 0.100E-01 0.005011 0.840E-04 10343.6951 + 31 -263.571962 0.869E-03 0.397400 0.967E-02 0.005014 0.813E-04 10430.5933 + 32 -263.571918 0.844E-03 0.397142 0.938E-02 0.005008 0.791E-04 10684.7058 + 33 -263.572007 0.823E-03 0.398010 0.913E-02 0.005016 0.772E-04 10764.5852 + 34 -263.571852 0.817E-03 0.396323 0.904E-02 0.005002 0.767E-04 11064.1420 + 35 -263.571742 0.801E-03 0.395048 0.887E-02 0.004992 0.751E-04 11147.6634 + 36 -263.571714 0.779E-03 0.394578 0.863E-02 0.004991 0.730E-04 11230.0312 + 37 -263.571803 0.761E-03 0.395618 0.845E-02 0.004999 0.712E-04 11312.2572 + 38 -263.571840 0.741E-03 0.396349 0.825E-02 0.005000 0.693E-04 11400.9127 + 39 -263.571703 0.735E-03 0.394750 0.820E-02 0.004989 0.683E-04 11454.0366 + 40 -263.571528 0.737E-03 0.392706 0.824E-02 0.004974 0.683E-04 11538.1901 + 41 -263.571495 0.720E-03 0.392231 0.805E-02 0.004972 0.666E-04 11752.2133 + 42 -263.571702 0.732E-03 0.394559 0.819E-02 0.004989 0.674E-04 11891.9333 + 43 -263.571681 0.715E-03 0.394590 0.800E-02 0.004985 0.659E-04 12064.0212 + 44 -263.571876 0.725E-03 0.396555 0.806E-02 0.005005 0.673E-04 12150.8410 + 45 -263.571706 0.729E-03 0.394734 0.809E-02 0.004988 0.679E-04 12249.1157 + 46 -263.571546 0.731E-03 0.393011 0.809E-02 0.004973 0.682E-04 12264.1311 + 47 -263.571574 0.714E-03 0.393419 0.792E-02 0.004973 0.665E-04 12406.3158 + 48 -263.571565 0.700E-03 0.393306 0.776E-02 0.004973 0.652E-04 12502.4152 + 49 -263.571608 0.687E-03 0.393411 0.760E-02 0.004981 0.643E-04 12571.9724 + 50 -263.571432 0.696E-03 0.391504 0.769E-02 0.004965 0.651E-04 12713.9990 + 51 -263.571521 0.687E-03 0.392293 0.757E-02 0.004975 0.644E-04 12805.9699 + 52 -263.571516 0.673E-03 0.392175 0.742E-02 0.004975 0.631E-04 12886.3231 + 53 -263.571435 0.666E-03 0.391446 0.732E-02 0.004966 0.626E-04 12910.5044 + 54 -263.571556 0.667E-03 0.392770 0.734E-02 0.004977 0.627E-04 12972.4483 + 55 -263.571552 0.655E-03 0.392804 0.720E-02 0.004976 0.615E-04 13044.9303 + 56 -263.571504 0.645E-03 0.392326 0.709E-02 0.004970 0.607E-04 13070.3406 + 57 -263.571387 0.644E-03 0.391031 0.708E-02 0.004959 0.606E-04 13084.2298 + 58 -263.571348 0.634E-03 0.390641 0.697E-02 0.004955 0.597E-04 13144.9456 + 60 -263.571323 0.619E-03 0.390577 0.681E-02 0.004951 0.582E-04 13186.0046 + 61 -263.571378 0.611E-03 0.391427 0.674E-02 0.004953 0.574E-04 13258.0808 + 62 -263.571341 0.602E-03 0.390928 0.665E-02 0.004951 0.565E-04 13318.1406 + 63 -263.571275 0.596E-03 0.390172 0.659E-02 0.004945 0.559E-04 13398.3853 + 64 -263.571269 0.587E-03 0.390188 0.649E-02 0.004944 0.550E-04 13412.5586 + 65 -263.571227 0.579E-03 0.389711 0.640E-02 0.004940 0.543E-04 13430.3958 + 67 -263.571235 0.571E-03 0.389625 0.631E-02 0.004942 0.536E-04 13488.9574 + 68 -263.571279 0.565E-03 0.390109 0.623E-02 0.004946 0.529E-04 13531.9681 + 69 -263.571283 0.556E-03 0.390207 0.614E-02 0.004946 0.521E-04 13603.9825 + 70 -263.571154 0.563E-03 0.388829 0.621E-02 0.004933 0.529E-04 13630.8190 + 71 -263.571160 0.555E-03 0.388751 0.612E-02 0.004935 0.522E-04 13704.6549 + 73 -263.571238 0.543E-03 0.389551 0.598E-02 0.004944 0.510E-04 13742.9874 + 74 -263.571181 0.538E-03 0.388989 0.592E-02 0.004938 0.506E-04 13834.0126 + 75 -263.571139 0.533E-03 0.388510 0.586E-02 0.004934 0.501E-04 13874.5749 + 76 -263.571143 0.525E-03 0.388615 0.579E-02 0.004933 0.494E-04 13925.6485 + 77 -263.571046 0.527E-03 0.387583 0.580E-02 0.004924 0.496E-04 13986.7655 + 78 -263.570992 0.524E-03 0.386965 0.576E-02 0.004919 0.493E-04 14047.4199 + 80 -263.570997 0.515E-03 0.386888 0.566E-02 0.004920 0.485E-04 14144.7573 + 81 -263.571110 0.521E-03 0.388157 0.573E-02 0.004931 0.490E-04 14175.6514 + 82 -263.571207 0.524E-03 0.389248 0.577E-02 0.004940 0.493E-04 14240.1784 + 83 -263.571266 0.521E-03 0.389902 0.573E-02 0.004945 0.491E-04 14259.8700 + 84 -263.571284 0.515E-03 0.389826 0.567E-02 0.004950 0.487E-04 14313.5731 + 85 -263.571289 0.509E-03 0.389843 0.560E-02 0.004951 0.482E-04 14348.3351 + 86 -263.571239 0.506E-03 0.389302 0.556E-02 0.004946 0.479E-04 14480.8111 + 87 -263.571284 0.502E-03 0.389696 0.551E-02 0.004951 0.476E-04 14497.9412 + 88 -263.571299 0.496E-03 0.389989 0.545E-02 0.004951 0.471E-04 14511.8951 + 89 -263.571334 0.492E-03 0.390272 0.540E-02 0.004955 0.467E-04 14561.4407 + 90 -263.571423 0.494E-03 0.391145 0.541E-02 0.004964 0.471E-04 14579.2873 + 91 -263.571498 0.495E-03 0.392084 0.543E-02 0.004970 0.469E-04 14665.7397 + 92 -263.571522 0.487E-03 0.392465 0.536E-02 0.004971 0.462E-04 14694.7402 + 93 -263.571530 0.482E-03 0.392540 0.530E-02 0.004972 0.457E-04 14751.5272 + 94 -263.571491 0.479E-03 0.392209 0.526E-02 0.004967 0.454E-04 14776.1661 + 96 -263.571489 0.469E-03 0.392040 0.515E-02 0.004969 0.445E-04 14853.8123 + 97 -263.571501 0.464E-03 0.392136 0.510E-02 0.004970 0.441E-04 14922.6379 + 98 -263.571423 0.466E-03 0.391295 0.511E-02 0.004963 0.442E-04 14947.4500 + 100 -263.571377 0.458E-03 0.390748 0.503E-02 0.004959 0.435E-04 14998.7944 + 101 -263.571370 0.454E-03 0.390691 0.498E-02 0.004958 0.431E-04 15034.2081 + 103 -263.571347 0.447E-03 0.390466 0.489E-02 0.004955 0.424E-04 15094.3657 + 104 -263.571304 0.444E-03 0.390112 0.486E-02 0.004950 0.424E-04 15191.7398 + 105 -263.571255 0.443E-03 0.389492 0.485E-02 0.004947 0.421E-04 15244.6714 + 107 -263.571242 0.435E-03 0.389346 0.477E-02 0.004946 0.414E-04 15289.1777 + 109 -263.571252 0.427E-03 0.389497 0.469E-02 0.004946 0.406E-04 15349.6249 + 110 -263.571236 0.424E-03 0.389346 0.465E-02 0.004944 0.403E-04 15375.8287 + 111 -263.571250 0.420E-03 0.389596 0.462E-02 0.004944 0.399E-04 15433.7264 + 112 -263.571243 0.416E-03 0.389446 0.457E-02 0.004944 0.394E-04 15457.7285 + 113 -263.571220 0.413E-03 0.389237 0.454E-02 0.004942 0.392E-04 15511.5897 + 114 -263.571199 0.409E-03 0.388945 0.451E-02 0.004940 0.388E-04 15545.3440 + 115 -263.571267 0.411E-03 0.389650 0.452E-02 0.004947 0.391E-04 15603.8201 + 116 -263.571202 0.413E-03 0.388936 0.454E-02 0.004941 0.392E-04 15625.5290 + 118 -263.571196 0.406E-03 0.388789 0.447E-02 0.004941 0.385E-04 15695.6091 + 119 -263.571200 0.403E-03 0.388866 0.443E-02 0.004941 0.382E-04 15703.0016 + 120 -263.571202 0.399E-03 0.389008 0.439E-02 0.004940 0.379E-04 15773.8607 + 122 -263.571192 0.394E-03 0.389089 0.433E-02 0.004937 0.374E-04 15795.1974 + 123 -263.571192 0.390E-03 0.389032 0.430E-02 0.004938 0.371E-04 15890.7087 + 124 -263.571230 0.389E-03 0.389542 0.429E-02 0.004940 0.369E-04 15964.5316 + 125 -263.571272 0.388E-03 0.389948 0.428E-02 0.004945 0.369E-04 16043.5682 + 126 -263.571271 0.385E-03 0.389836 0.424E-02 0.004946 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0.004981 0.779E-05 35700.5704 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.981154622310692E-003 + ------- + +.. >>>>> [ RES MEM : 33.008312 GB ] [ VIRT MEM : 48.869038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218420.373971 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942958 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 33.008312 GB ] [ VIRT MEM : 48.869038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218421.483980 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942958 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9503487756560607 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.52826971 +# PT2 -0.04333063 0.00008338 +# rPT2 -0.04311586 0.00008296 +# +# E+PT2 -263.57160034 0.00008338 +# E+rPT2 -263.57138557 0.00008296 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 3.226446722096319E-003 + E = -263.528269706675 + Variance = 0.393020729147817 +/- 9.273529273363616E-004 + PT norm = 7.057729537401311E-002 +/- 5.506808253363688E-005 + PT2 = -4.333063008713141E-002 +/- 8.337669508789278E-005 + rPT2 = -4.311586330533313E-002 +/- 8.296344135848716E-005 + E+PT2 = -263.571600336762 +/- 8.337669508789278E-005 + E+rPT2 = -263.571385569980 +/- 8.296344135848716E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.25294344109 + Vee = 296.305112562755 + Vecp = 0.000000000000000E+000 + T = 263.337517001005 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0500 -263.60448177 + -0.0571 -263.60537793 + -0.0646 -263.60545360 + -0.0722 -263.60526284 + -0.0800 -263.60509441 + -0.0879 -263.60504493 + -0.0962 -263.60508830 + =========== =================== + +* Number of unique alpha determinants 3136732 +* Number of unique beta determinants 3137366 + +.. >>>>> [ RES MEM : 46.540810 GB ] [ VIRT MEM : 68.083080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222789.932439 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.9679707251489 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5282697066 0.003226 0.131E-02 + 1 -263.5389664111 0.002701 0.134E-03 + 2 -263.5392797238 0.002813 0.145E-04 + 3 -263.5393231708 0.002850 0.218E-05 diff --git a/output/pyrazine.nofci.out b/output/pyrazine.nofci.out new file mode 100644 index 0000000..2985042 --- /dev/null +++ b/output/pyrazine.nofci.out @@ -0,0 +1,5993 @@ +Master : irene4928 +Slaves : irene4934,irene4935,irene4930,irene4943,irene4929,irene4941,irene4939,irene4942,irene4940 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 09:54:23 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrazine + + +Task server running : tcp://10.131.6.29:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.022347 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080030 s ] [ CPU TIME: 0.305121 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.222933 s ] [ CPU TIME: 18.455709 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.280198 s ] [ CPU TIME: 25.729011 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.296435 s ] [ CPU TIME: 27.791377 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.450740 s ] [ CPU TIME: 47.379669 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.451801 s ] [ CPU TIME: 47.516188 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.452894 s ] [ CPU TIME: 47.655503 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.555667 s ] [ CPU TIME: 60.655280 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.699634 s ] [ CPU TIME: 78.913447 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.716983 s ] [ CPU TIME: 81.069670 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.718576 s ] [ CPU TIME: 81.271779 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017193 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.857654 s ] [ CPU TIME: 98.927605 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.980319 s ] [ CPU TIME: 110.698808 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.983314 s ] [ CPU TIME: 111.083490 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.163059 s ] [ CPU TIME: 133.901005 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.228076 s ] [ CPU TIME: 142.158885 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.419709 s ] [ CPU TIME: 166.493275 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +N 7.000000 -1.410893 0.000000 0.000000 +N 7.000000 1.410893 0.000000 0.000000 +C 6.000000 -0.695926 1.128146 0.000000 +C 6.000000 -0.695926 -1.128146 0.000000 +C 6.000000 0.695926 1.128146 0.000000 +C 6.000000 0.695926 -1.128146 0.000000 +H 1.000000 -1.244806 2.057184 0.000000 +H 1.000000 -1.244806 -2.057184 0.000000 +H 1.000000 1.244806 2.057184 0.000000 +H 1.000000 1.244806 -2.057184 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0791 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.836784362793 MB + Number of AO integrals : 9730229 + cpu time : 511.346126000000 s + wall time : 4.37047982215881 s ( x 116.999996981434 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160805 GB ] [ VIRT MEM : 8.943295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.668706 s ] [ CPU TIME: 539.187471 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.084873 GB ] [ VIRT MEM : 12.854969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.829698 s ] [ CPU TIME: 554.096386 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.084873 GB ] [ VIRT MEM : 12.854969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.830566 s ] [ CPU TIME: 554.212921 s ] <<<<< .. + + 10.00000 % in 2.59565401077271 s 130.081115722656 MB + Molecular integrals provided: + Size of MO map 130.543819427490 MB + Number of MO integrals: 7816315 + cpu time : 333.351004000000 s + wall time : 3.24669909477234 s ( x 102.673821709177 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.964376 s ] [ CPU TIME: 878.925467 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.003438 s ] [ CPU TIME: 883.886416 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.047363 s ] [ CPU TIME: 889.464135 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.048194 s ] [ CPU TIME: 889.570289 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.566692 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.052075 s ] [ CPU TIME: 890.065821 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.567436 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.054304 s ] [ CPU TIME: 890.349859 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.567436 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.055310 s ] [ CPU TIME: 890.478060 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.305390 s ] [ CPU TIME: 921.258668 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.306242 s ] [ CPU TIME: 921.350148 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.320728 s ] [ CPU TIME: 922.842701 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.341894 s ] [ CPU TIME: 925.528506 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.358679 s ] [ CPU TIME: 927.676574 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.359728 s ] [ CPU TIME: 927.810409 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.577763 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.378923 s ] [ CPU TIME: 930.266528 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.380198 s ] [ CPU TIME: 930.429038 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.380448 s ] [ CPU TIME: 930.461385 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820441706551 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.381438 s ] [ CPU TIME: 930.586905 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583530 GB ] [ VIRT MEM : 11.657593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.558049 s ] [ CPU TIME: 953.017684 s ] <<<<< .. + +Starting slaves + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.657726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.105631 s ] [ CPU TIME: 1036.029495 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.107948 s ] [ CPU TIME: 1036.195316 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.108931 s ] [ CPU TIME: 1036.320657 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.109861 s ] [ CPU TIME: 1036.439614 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.110955 s ] [ CPU TIME: 1036.580284 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.111984 s ] [ CPU TIME: 1036.711582 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.113156 s ] [ CPU TIME: 1036.859775 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.114298 s ] [ CPU TIME: 1037.005387 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.115636 s ] [ CPU TIME: 1037.171742 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.116695 s ] [ CPU TIME: 1037.308536 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.631569 GB ] [ VIRT MEM : 11.707634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.130468 s ] [ CPU TIME: 1038.985245 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.631569 GB ] [ VIRT MEM : 11.707634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.131070 s ] [ CPU TIME: 1039.062879 s ] <<<<< .. + +* Energy of state 1 -262.7001219491380 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.599337 s ] [ CPU TIME: 1111.078914 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.600485 s ] [ CPU TIME: 1111.226153 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.601802 s ] [ CPU TIME: 1111.394666 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.602818 s ] [ CPU TIME: 1111.522888 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.632484 GB ] [ VIRT MEM : 11.720718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.603663 s ] [ CPU TIME: 1111.629530 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.632698 GB ] [ VIRT MEM : 11.724720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.605078 s ] [ CPU TIME: 1111.810979 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7001219491380 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.636623 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.652372 s ] [ CPU TIME: 1115.905332 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.837093 s ] [ CPU TIME: 1137.268157 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.837619 s ] [ CPU TIME: 1137.268430 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.838150 s ] [ CPU TIME: 1137.268670 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.838659 s ] [ CPU TIME: 1137.268894 s ] <<<<< .. + + Overlap of perturbed states: + 0.575447759869734 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4068282446996923E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70012195 +# PT2 -1.12331904 0.00000000 +# rPT2 -0.71301574 0.00000000 +# +# E+PT2 -263.82344099 0.00000000 +# E+rPT2 -263.41313768 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.700121949138 + Variance = 2.77234447643407 +/- 0.000000000000000E+000 + PT norm = 0.758582731064802 +/- 0.000000000000000E+000 + PT2 = -1.12331904253604 +/- 0.000000000000000E+000 + rPT2 = -0.713015735049774 +/- 0.000000000000000E+000 + E+PT2 = -263.823440991674 +/- 0.000000000000000E+000 + E+rPT2 = -263.413137684188 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.636990 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.213318 s ] [ CPU TIME: 1137.645160 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 = 209.082044170655 + Ven = -1031.96135590677 + Vee = 297.553985375383 + Vecp = 0.000000000000000E+000 + T = 262.625204411593 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.646122 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.617681 s ] [ CPU TIME: 1188.891806 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.630268 s ] [ CPU TIME: 1190.485526 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.647495 s ] [ CPU TIME: 1192.665014 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.516385 s ] [ CPU TIME: 1262.515610 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.646935 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.520718 s ] [ CPU TIME: 1263.051538 s ] <<<<< .. + +* Energy of state 1 -262.7349625782450 +* S^2 of state 1 0.2740653151885348E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.647141 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.033981 s ] [ CPU TIME: 1295.739283 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 1.647141 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.034407 s ] [ CPU TIME: 1295.796113 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7349625782450 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.464338042996885 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4337416113211148E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73496258 +# PT2 -1.03191856 0.00000000 +# rPT2 -0.70469968 0.00000000 +# +# E+PT2 -263.76688114 0.00000000 +# E+rPT2 -263.43966226 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.740653151885348E-002 + E = -262.734962578245 + Variance = 2.70983218200978 +/- 0.000000000000000E+000 + PT norm = 0.681423541563458 +/- 0.000000000000000E+000 + PT2 = -1.03191855751895 +/- 0.000000000000000E+000 + rPT2 = -0.704699684921826 +/- 0.000000000000000E+000 + E+PT2 = -263.766881135764 +/- 0.000000000000000E+000 + E+rPT2 = -263.439662263167 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.05042110172 + Vee = 297.540367947432 + Vecp = 0.000000000000000E+000 + T = 262.693046405393 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7130 -265.68734742 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.654953 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.225680 s ] [ CPU TIME: 1416.898031 s ] <<<<< .. + +* Energy of state 1 -262.7504259831183 +* S^2 of state 1 0.3333224756174826E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.655029 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.034837 s ] [ CPU TIME: 1547.707722 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 1.655029 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.035473 s ] [ CPU TIME: 1547.772311 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7504259831183 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.434153511476529 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6403600054082363E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.75042598 +# PT2 -0.99390915 0.00000000 +# rPT2 -0.69302842 0.00000000 +# +# E+PT2 -263.74433513 0.00000000 +# E+rPT2 -263.44345441 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.333224756174826E-002 + E = -262.750425983118 + Variance = 2.67141430640636 +/- 0.000000000000000E+000 + PT norm = 0.658903264126479 +/- 0.000000000000000E+000 + PT2 = -0.993909145837702 +/- 0.000000000000000E+000 + rPT2 = -0.693028422608975 +/- 0.000000000000000E+000 + E+PT2 = -263.744335128956 +/- 0.000000000000000E+000 + E+rPT2 = -263.443454405727 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.09515121414 + Vee = 297.531202935152 + Vecp = 0.000000000000000E+000 + T = 262.731478125216 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7047 -263.66862821 + -0.7130 -264.44498488 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.656975 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.491894 s ] [ CPU TIME: 1678.780787 s ] <<<<< .. + +* Energy of state 1 -262.7760070120900 +* S^2 of state 1 0.2650505124361160E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.659618 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.704083 s ] [ CPU TIME: 1824.064941 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + +.. >>>>> [ RES MEM : 1.659729 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.704844 s ] [ CPU TIME: 1824.142466 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7760070120900 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.376293311737741 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9726773807081292E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77600701 +# PT2 -0.93239644 0.00000000 +# rPT2 -0.67746928 0.00000000 +# +# E+PT2 -263.70840345 0.00000000 +# E+rPT2 -263.45347629 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.650505124361160E-002 + E = -262.776007012090 + Variance = 2.61173614570625 +/- 0.000000000000000E+000 + PT norm = 0.613427511396205 +/- 0.000000000000000E+000 + PT2 = -0.932396439266002 +/- 0.000000000000000E+000 + rPT2 = -0.677469280213776 +/- 0.000000000000000E+000 + E+PT2 = -263.708403451356 +/- 0.000000000000000E+000 + E+rPT2 = -263.453476292304 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.16188323984 + Vee = 297.518587804534 + Vecp = 0.000000000000000E+000 + T = 262.785244252564 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6930 -263.88984483 + -0.7047 -263.80156042 + -0.7130 -264.13076523 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.665688 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.789346 s ] [ CPU TIME: 1976.485320 s ] <<<<< .. + +* Energy of state 1 -262.7949251865341 +* S^2 of state 1 0.1646682535374713E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.665730 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.345487 s ] [ CPU TIME: 2042.910522 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + +.. >>>>> [ RES MEM : 1.665730 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.345973 s ] [ CPU TIME: 2042.974025 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7949251865341 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.350760126666476 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1216056681017171 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.79492519 +# PT2 -0.89680237 0.00000000 +# rPT2 -0.66392422 0.00000000 +# +# E+PT2 -263.69172755 0.00000000 +# E+rPT2 -263.45884941 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.646682535374713E-002 + E = -262.794925186534 + Variance = 2.56966814929024 +/- 0.000000000000000E+000 + PT norm = 0.592250054171779 +/- 0.000000000000000E+000 + PT2 = -0.896802365636343 +/- 0.000000000000000E+000 + rPT2 = -0.663924221578520 +/- 0.000000000000000E+000 + E+PT2 = -263.691727552170 +/- 0.000000000000000E+000 + E+rPT2 = -263.458849408113 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.17678222403 + Vee = 297.499207365582 + Vecp = 0.000000000000000E+000 + T = 262.800605501262 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6775 -263.72221790 + -0.6930 -263.81255995 + -0.7047 -263.78641524 + -0.7130 -263.99578745 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.668911 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.555565 s ] [ CPU TIME: 2172.561845 s ] <<<<< .. + +* Energy of state 1 -262.8184206317185 +* S^2 of state 1 0.1564005190301399E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.668930 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.922819 s ] [ CPU TIME: 2247.346856 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 33 +* Number of unique alpha determinants 33 + +.. >>>>> [ RES MEM : 1.668930 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.923375 s ] [ CPU TIME: 2247.420175 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8184206317185 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.323372898084946 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1517133819615768 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.81842063 +# PT2 -0.85397120 0.00000000 +# rPT2 -0.64529899 0.00000000 +# +# E+PT2 -263.67239183 0.00000000 +# E+rPT2 -263.46371962 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.564005190301399E-002 + E = -262.818420631719 + Variance = 2.50978683477571 +/- 0.000000000000000E+000 + PT norm = 0.568658859145750 +/- 0.000000000000000E+000 + PT2 = -0.853971198403243 +/- 0.000000000000000E+000 + rPT2 = -0.645298992928619 +/- 0.000000000000000E+000 + E+PT2 = -263.672391830122 +/- 0.000000000000000E+000 + E+rPT2 = -263.463719624647 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.18337515067 + Vee = 297.470250164900 + Vecp = 0.000000000000000E+000 + T = 262.812660183399 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6639 -263.63245558 + -0.6775 -263.66726377 + -0.6930 -263.73523960 + -0.7047 -263.74076959 + -0.7130 -263.88241521 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.671333 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.708508 s ] [ CPU TIME: 2407.154551 s ] <<<<< .. + +* Energy of state 1 -262.8474353115444 +* S^2 of state 1 0.2562950966914788E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.671352 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.084554 s ] [ CPU TIME: 2454.245500 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 59 +* Number of unique alpha determinants 59 + +.. >>>>> [ RES MEM : 1.671352 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.085206 s ] [ CPU TIME: 2454.329975 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8474353115444 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.293647189132483 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1880233145764198 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.84743531 +# PT2 -0.80684140 0.00000000 +# rPT2 -0.62369509 0.00000000 +# +# E+PT2 -263.65427671 0.00000000 +# E+rPT2 -263.47113040 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.562950966914788E-002 + E = -262.847435311544 + Variance = 2.44536923719697 +/- 0.000000000000000E+000 + PT norm = 0.541892230182795 +/- 0.000000000000000E+000 + PT2 = -0.806841400762269 +/- 0.000000000000000E+000 + rPT2 = -0.623695090547319 +/- 0.000000000000000E+000 + E+PT2 = -263.654276712307 +/- 0.000000000000000E+000 + E+rPT2 = -263.471130402092 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.19340724666 + Vee = 297.430971450712 + Vecp = 0.000000000000000E+000 + T = 262.832956313753 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6453 -263.68507626 + -0.6639 -263.66190139 + -0.6775 -263.67092893 + -0.6930 -263.70893322 + -0.7047 -263.71807218 + -0.7130 -263.81461968 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.531850 s ] [ CPU TIME: 2647.583350 s ] <<<<< .. + +* Energy of state 1 -262.8859364464823 +* S^2 of state 1 0.3003234228932776E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.876523 s ] [ CPU TIME: 2677.949823 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 104 +* Number of unique alpha determinants 104 + +.. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.877179 s ] [ CPU TIME: 2678.034614 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8859364464823 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.258753629633464 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2362619017048735 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.88593645 +# PT2 -0.74433039 0.00000000 +# rPT2 -0.59132333 0.00000000 +# +# E+PT2 -263.63026683 0.00000000 +# E+rPT2 -263.47725978 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.003234228932776E-002 + E = -262.885936446482 + Variance = 2.34452734357463 +/- 0.000000000000000E+000 + PT norm = 0.508678316456937 +/- 0.000000000000000E+000 + PT2 = -0.744330387636228 +/- 0.000000000000000E+000 + rPT2 = -0.591323329771029 +/- 0.000000000000000E+000 + E+PT2 = -263.630266834119 +/- 0.000000000000000E+000 + E+rPT2 = -263.477259776253 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.19934692162 + Vee = 297.371013959731 + Vecp = 0.000000000000000E+000 + T = 262.860352344752 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6237 -263.58922285 + -0.6453 -263.62325815 + -0.6639 -263.63062731 + -0.6775 -263.64187829 + -0.6930 -263.66889655 + -0.7047 -263.68099335 + -0.7130 -263.74653391 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.699665 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.261662 s ] [ CPU TIME: 2925.178408 s ] <<<<< .. + +* Energy of state 1 -262.9342865568317 +* S^2 of state 1 0.4225228297942978E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.699749 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.723029 s ] [ CPU TIME: 2983.469318 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 196 +* Number of unique alpha determinants 196 + +.. >>>>> [ RES MEM : 1.699749 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.723803 s ] [ CPU TIME: 2983.570261 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9342865568317 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.223174117452199 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2956825034512980 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.93428656 +# PT2 -0.67384649 0.00000000 +# rPT2 -0.55089989 0.00000000 +# +# E+PT2 -263.60813305 0.00000000 +# E+rPT2 -263.48518645 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 4.225228297942978E-002 + E = -262.934286556832 + Variance = 2.21940354696251 +/- 0.000000000000000E+000 + PT norm = 0.472413079256067 +/- 0.000000000000000E+000 + PT2 = -0.673846491351723 +/- 0.000000000000000E+000 + rPT2 = -0.550899893757813 +/- 0.000000000000000E+000 + E+PT2 = -263.608133048183 +/- 0.000000000000000E+000 + E+rPT2 = -263.485186450589 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.18498212850 + Vee = 297.284117896923 + Vecp = 0.000000000000000E+000 + T = 262.884533504093 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5913 -263.59321299 + -0.6237 -263.59159149 + -0.6453 -263.60692652 + -0.6639 -263.61409687 + -0.6775 -263.62290545 + -0.6930 -263.64133705 + -0.7047 -263.65211971 + =========== =================== + +* Number of unique alpha determinants 328 +* Number of unique beta determinants 329 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.886687 s ] [ CPU TIME: 3217.608771 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.891471 s ] [ CPU TIME: 3218.220775 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.892285 s ] [ CPU TIME: 3218.325032 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.893092 s ] [ CPU TIME: 3218.427335 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.894458 s ] [ CPU TIME: 3218.601772 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.894750 s ] [ CPU TIME: 3218.638764 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3663368523120880E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9342865568 0.042252 0.255E-01 + 1 -262.9922554366 0.047858 0.270E-03 + 2 -262.9927588353 0.048509 0.804E-05 + 3 -262.9927736916 0.048441 0.189E-06 + 4 -262.9927740597 0.048430 0.583E-08 + 5 -262.9927740706 0.048428 0.170E-09 + 6 -262.9927740709 0.048427 0.349E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.705997 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.910689 s ] [ CPU TIME: 3220.669549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.705997 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.911141 s ] [ CPU TIME: 3220.729918 s ] <<<<< .. + +* Energy of state 1 -262.9927740709174 +* S^2 of state 1 0.4842731351820719E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.082473 s ] [ CPU TIME: 3304.146975 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.087293 s ] [ CPU TIME: 3304.761882 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9927740709174 + +.. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.089173 s ] [ CPU TIME: 3305.002880 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 72 + +.. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.093338 s ] [ CPU TIME: 3305.533483 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493706732988357E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.587127 0.485E-03 2.069194 0.116E-02 0.185351 0.188E-03 1.4903 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.185468271394313 + ------- + +.. >>>>> [ RES MEM : 1.727734 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.957887 s ] [ CPU TIME: 3539.069359 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.727734 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.962477 s ] [ CPU TIME: 3539.662770 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3661976189162292 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.99277407 +# PT2 -0.59452675 0.00030901 +# rPT2 -0.50151216 0.00026066 +# +# E+PT2 -263.58730082 0.00030901 +# E+rPT2 -263.49428623 0.00026066 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.842731351820719E-002 + E = -262.992774070917 + Variance = 2.06848288884469 +/- 9.850591494014029E-004 + PT norm = 0.430660273759158 +/- 1.220140374797887E-004 + PT2 = -0.594526753808251 +/- 3.090064325849429E-004 + rPT2 = -0.501512160345706 +/- 2.606619173548177E-004 + E+PT2 = -263.587300824726 +/- 3.090064325849429E-004 + E+rPT2 = -263.494286231263 +/- 2.606619173548177E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15680668662 + Vee = 297.178673048944 + Vecp = 0.000000000000000E+000 + T = 262.903315396108 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5509 -263.58669077 + -0.5913 -263.58934445 + -0.6237 -263.58968626 + -0.6453 -263.59821457 + -0.6639 -263.60360766 + -0.6775 -263.61004782 + -0.6930 -263.62260706 + =========== =================== + +* Number of unique alpha determinants 576 +* Number of unique beta determinants 575 + +.. >>>>> [ RES MEM : 1.731533 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.008661 s ] [ CPU TIME: 3678.413491 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6752762943506241E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9927740709 0.048427 0.272E-01 + 1 -263.0599249515 0.050427 0.505E-03 + 2 -263.0606179810 0.049618 0.942E-05 + 3 -263.0606362956 0.049413 0.323E-06 + 4 -263.0606368926 0.049410 0.108E-07 + 5 -263.0606369125 0.049413 0.334E-09 + 6 -263.0606369131 0.049414 0.110E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.733791 GB ] [ VIRT MEM : 12.927731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.058219 s ] [ CPU TIME: 3684.734138 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.733791 GB ] [ VIRT MEM : 12.927731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.058467 s ] [ CPU TIME: 3684.767621 s ] <<<<< .. + +* Energy of state 1 -263.0606369131116 +* S^2 of state 1 0.4941379223558884E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.733810 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.238087 s ] [ CPU TIME: 3827.774634 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 93 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.734066 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.243060 s ] [ CPU TIME: 3828.074690 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0606369131116 + +.. >>>>> [ RES MEM : 1.734127 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.245742 s ] [ CPU TIME: 3828.416306 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 93 + +.. >>>>> [ RES MEM : 1.734127 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.247777 s ] [ CPU TIME: 3828.679486 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949132591485977E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.569635 0.921E-03 1.890663 0.206E-02 0.148135 0.318E-03 2.4298 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.148223710352501 + ------- + +.. >>>>> [ RES MEM : 1.786160 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.083101 s ] [ CPU TIME: 4183.832394 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 93 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.786236 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.086076 s ] [ CPU TIME: 4184.219006 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4464157175055928 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.06063691 +# PT2 -0.50921341 0.00034963 +# rPT2 -0.44347927 0.00030450 +# +# E+PT2 -263.56985032 0.00034963 +# E+rPT2 -263.50411618 0.00030450 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.941379223558884E-002 + E = -263.060636913112 + Variance = 1.89065342221843 +/- 1.080917048927611E-003 + PT norm = 0.384998325129475 +/- 1.681197215123953E-004 + PT2 = -0.509213408452030 +/- 3.496306145262662E-004 + rPT2 = -0.443479266157727 +/- 3.044969472185265E-004 + E+PT2 = -263.569850321564 +/- 3.496306145262662E-004 + E+rPT2 = -263.504116179269 +/- 3.044969472185265E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.14218483741 + Vee = 297.071649119026 + Vecp = 0.000000000000000E+000 + T = 262.927854634615 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5015 -263.57923527 + -0.5509 -263.58230001 + -0.5913 -263.58489148 + -0.6237 -263.58605117 + -0.6453 -263.59151883 + -0.6639 -263.59556088 + -0.6775 -263.60029845 + =========== =================== + +* Number of unique alpha determinants 1029 +* Number of unique beta determinants 1029 + +.. >>>>> [ RES MEM : 1.789528 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.456179 s ] [ CPU TIME: 4311.387569 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1271634548902512E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0606369131 0.049414 0.269E-01 + 1 -263.1331710729 0.043714 0.308E-03 + 2 -263.1338119487 0.043522 0.658E-05 + 3 -263.1338259437 0.043432 0.174E-06 + 4 -263.1338263177 0.043411 0.649E-08 + 5 -263.1338263317 0.043410 0.283E-09 + 6 -263.1338263324 0.043410 0.103E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.794296 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.492307 s ] [ CPU TIME: 4316.008340 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.794296 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.492568 s ] [ CPU TIME: 4316.044212 s ] <<<<< .. + +* Energy of state 1 -263.1338263324107 +* S^2 of state 1 0.4340967257508528E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.794388 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.249642 s ] [ CPU TIME: 4452.568017 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.252445 s ] [ CPU TIME: 4452.929413 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1338263324107 + +.. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.255010 s ] [ CPU TIME: 4453.258296 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.256109 s ] [ CPU TIME: 4453.398596 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085988000035286 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.561170 0.136E-02 1.705714 0.839E-02 0.115108 0.292E-03 4.2040 + 21 -263.560633 0.220E-03 1.702366 0.132E-02 0.115018 0.451E-04 5.2822 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.114996470103044 + ------- + +.. >>>>> [ RES MEM : 1.899281 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.068921 s ] [ CPU TIME: 5194.144553 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.899281 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.070145 s ] [ CPU TIME: 5194.306160 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5295519338500612 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.13382633 +# PT2 -0.42674440 0.00020266 +# rPT2 -0.38273161 0.00018176 +# +# E+PT2 -263.56057073 0.00020266 +# E+rPT2 -263.51655795 0.00018176 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.340967257508528E-002 + E = -263.133826332411 + Variance = 1.70234142138070 +/- 1.241656594535272E-003 + PT norm = 0.339111294567202 +/- 5.856229888081297E-005 + PT2 = -0.426744397347085 +/- 2.026632396216337E-004 + rPT2 = -0.382731612870171 +/- 1.817613284487836E-004 + E+PT2 = -263.560570729758 +/- 2.026632396216337E-004 + E+rPT2 = -263.516557945281 +/- 1.817613284487836E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.13207709998 + Vee = 296.960596941660 + Vecp = 0.000000000000000E+000 + T = 262.955609655259 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4435 -263.59494545 + -0.5015 -263.58803050 + -0.5509 -263.58689701 + -0.5913 -263.58731962 + -0.6237 -263.58759684 + -0.6453 -263.59081016 + -0.6639 -263.59346213 + =========== =================== + +* Number of unique alpha determinants 1847 +* Number of unique beta determinants 1846 + +.. >>>>> [ RES MEM : 1.899933 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.271558 s ] [ CPU TIME: 5325.330303 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2418160438537598E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1338263324 0.043410 0.246E-01 + 1 -263.2073331938 0.036306 0.254E-03 + 2 -263.2079694722 0.036049 0.621E-05 + 3 -263.2079843999 0.035939 0.222E-06 + 4 -263.2079848892 0.035920 0.812E-08 + 5 -263.2079849078 0.035918 0.314E-09 + 6 -263.2079849086 0.035918 0.119E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.907619 GB ] [ VIRT MEM : 13.103340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.340760 s ] [ CPU TIME: 5334.173592 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.905197 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.341457 s ] [ CPU TIME: 5334.269647 s ] <<<<< .. + +* Energy of state 1 -263.2079849085583 +* S^2 of state 1 0.3591815850639023E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.905277 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.461550 s ] [ CPU TIME: 5433.516282 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.905277 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.465865 s ] [ CPU TIME: 5434.068672 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.2079849085583 + +.. >>>>> [ RES MEM : 1.906902 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.469710 s ] [ CPU TIME: 5434.559372 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.903294 GB ] [ VIRT MEM : 13.094536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.471385 s ] [ CPU TIME: 5434.776328 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10602 +* Number of fragmented tasks 362 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796485662460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.556446 0.204E-02 1.505954 0.926E-02 0.086384 0.493E-03 4.1827 + 17 -263.556821 0.480E-03 1.504106 0.224E-02 0.086611 0.117E-03 5.2806 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.657282363561233E-002 + ------- + +.. >>>>> [ RES MEM : 2.125645 GB ] [ VIRT MEM : 13.312790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.306648 s ] [ CPU TIME: 6177.936907 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.125645 GB ] [ VIRT MEM : 13.312790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.307925 s ] [ CPU TIME: 6178.104721 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6114104137295331 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.20798491 +# PT2 -0.34872746 0.00044296 +# rPT2 -0.32094256 0.00040767 +# +# E+PT2 -263.55671237 0.00044296 +# E+rPT2 -263.52892747 0.00040767 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.591815850639023E-002 + E = -263.207984908558 + Variance = 1.50392437981691 +/- 2.154259227637108E-003 + PT norm = 0.294232601245362 +/- 1.779035582040154E-004 + PT2 = -0.348727463773335 +/- 4.429621822269912E-004 + rPT2 = -0.320942560118991 +/- 4.076691157660877E-004 + E+PT2 = -263.556712372332 +/- 4.429621822269912E-004 + E+rPT2 = -263.528927468677 +/- 4.076691157660877E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.12138324864 + Vee = 296.848360818408 + Vecp = 0.000000000000000E+000 + T = 262.982993351019 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3827 -263.59317682 + -0.4435 -263.59395675 + -0.5015 -263.59062576 + -0.5509 -263.58933826 + -0.5913 -263.58915607 + -0.6237 -263.58907803 + -0.6453 -263.59104776 + =========== =================== + +* Number of unique alpha determinants 3219 +* Number of unique beta determinants 3220 + +.. >>>>> [ RES MEM : 2.129593 GB ] [ VIRT MEM : 13.308880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.666492 s ] [ CPU TIME: 6300.437914 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4573165252804756E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2079849086 0.035918 0.215E-01 + 1 -263.2798346685 0.026074 0.594E-03 + 2 -263.2807902231 0.025671 0.264E-04 + 3 -263.2808400137 0.025671 0.699E-06 + 4 -263.2808417309 0.025664 0.198E-07 + 5 -263.2808417799 0.025663 0.665E-09 + 6 -263.2808417815 0.025662 0.277E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.143192 GB ] [ VIRT MEM : 13.335266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.790871 s ] [ CPU TIME: 6316.350549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.140743 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.791629 s ] [ CPU TIME: 6316.452079 s ] <<<<< .. + +* Energy of state 1 -263.2808417815448 +* S^2 of state 1 0.2566243864360235E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.142197 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.508174 s ] [ CPU TIME: 6485.839213 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.143452 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.522137 s ] [ CPU TIME: 6487.234566 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.2808417815448 + +.. >>>>> [ RES MEM : 2.144772 GB ] [ VIRT MEM : 13.334106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.529541 s ] [ CPU TIME: 6488.182961 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.141037 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.531259 s ] [ CPU TIME: 6488.403555 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21404 +* Number of fragmented tasks 462 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.557786 0.126E-02 1.291873 0.499E-02 0.063293 0.310E-03 5.5135 + 16 -263.558282 0.403E-03 1.298056 0.283E-02 0.063271 0.795E-04 6.5418 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.332445339388275E-002 + ------- + +.. >>>>> [ RES MEM : 2.492981 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.652686 s ] [ CPU TIME: 7395.960967 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.492981 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.653909 s ] [ CPU TIME: 7396.121765 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6887713181060797 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.28084178 +# PT2 -0.27763299 0.00036269 +# rPT2 -0.26109904 0.00034109 +# +# E+PT2 -263.55847477 0.00036269 +# E+rPT2 -263.54194082 0.00034109 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.566243864360235E-002 + E = -263.280841781545 + Variance = 1.29869949178616 +/- 2.552137524445898E-003 + PT norm = 0.251643504573201 +/- 1.443485879918137E-004 + PT2 = -0.277632993356390 +/- 3.626893809066106E-004 + rPT2 = -0.261099039404436 +/- 3.410900405318348E-004 + E+PT2 = -263.558474774901 +/- 3.626893809066106E-004 + E+rPT2 = -263.541940820949 +/- 3.410900405318348E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.12891248383 + Vee = 296.749773348295 + Vecp = 0.000000000000000E+000 + T = 263.016253183334 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3209 -263.59871846 + -0.3827 -263.59623847 + -0.4435 -263.59563710 + -0.5015 -263.59322991 + -0.5509 -263.59190974 + -0.5913 -263.59140727 + -0.6237 -263.59109429 + =========== =================== + +* Number of unique alpha determinants 5797 +* Number of unique beta determinants 5798 + +.. >>>>> [ RES MEM : 2.496044 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.498925 s ] [ CPU TIME: 7514.389029 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8794992789626122E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2808417815 0.025662 0.168E-01 + 1 -263.3421832329 0.015188 0.717E-03 + 2 -263.3432290837 0.014757 0.188E-04 + 3 -263.3432727973 0.014688 0.810E-06 + 4 -263.3432747413 0.014684 0.377E-07 + 5 -263.3432748259 0.014685 0.183E-08 + 6 -263.3432748301 0.014685 0.836E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.523483 GB ] [ VIRT MEM : 13.718777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.890355 s ] [ CPU TIME: 7564.459751 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.508896 GB ] [ VIRT MEM : 13.686543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.892765 s ] [ CPU TIME: 7564.772399 s ] <<<<< .. + +* Energy of state 1 -263.3432748300759 +* S^2 of state 1 0.1468479827910868E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.489071 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.132326 s ] [ CPU TIME: 7683.505448 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.489071 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.145573 s ] [ CPU TIME: 7685.201306 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.3432748300759 + +.. >>>>> [ RES MEM : 2.491142 GB ] [ VIRT MEM : 13.669670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.181473 s ] [ CPU TIME: 7689.796166 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.487408 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.183334 s ] [ CPU TIME: 7690.035132 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 51719 +* Number of fragmented tasks 9088 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.562102 0.733E-03 1.111306 0.296E-03 0.045899 0.259E-03 7.5407 + 15 -263.563343 0.358E-03 1.115005 0.259E-02 0.046166 0.899E-04 8.9951 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.616273360527065E-002 + ------- + +.. >>>>> [ RES MEM : 3.112301 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.748654 s ] [ CPU TIME: 8904.167216 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.112301 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.750297 s ] [ CPU TIME: 8904.384083 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7528496004741531 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.34327483 +# PT2 -0.21989297 0.00034208 +# rPT2 -0.21019002 0.00032699 +# +# E+PT2 -263.56316780 0.00034208 +# E+rPT2 -263.55346485 0.00032699 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.468479827910868E-002 + E = -263.343274830076 + Variance = 1.11312444808899 +/- 2.618672287288162E-003 + PT norm = 0.214855145633682 +/- 1.923374605761213E-004 + PT2 = -0.219892969161672 +/- 3.420795693838210E-004 + rPT2 = -0.210190023117991 +/- 3.269850458206932E-004 + E+PT2 = -263.563167799238 +/- 3.420795693838210E-004 + E+rPT2 = -263.553464853194 +/- 3.269850458206932E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15584471334 + Vee = 296.675362328334 + Vecp = 0.000000000000000E+000 + T = 263.055163384278 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2611 -263.60104457 + -0.3209 -263.59991971 + -0.3827 -263.59809543 + -0.4435 -263.59722799 + -0.5015 -263.59531450 + -0.5509 -263.59407644 + -0.5913 -263.59345353 + =========== =================== + +* Number of unique alpha determinants 11218 +* Number of unique beta determinants 11216 + +.. >>>>> [ RES MEM : 3.120247 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.241752 s ] [ CPU TIME: 9016.958495 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1737721972167492 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3432748301 0.014685 0.108E-01 + 1 -263.3861010744 0.007469 0.351E-03 + 2 -263.3868778688 0.007263 0.101E-04 + 3 -263.3869073907 0.007238 0.473E-06 + 4 -263.3869086905 0.007235 0.259E-07 + 5 -263.3869087597 0.007236 0.145E-08 + 6 -263.3869087636 0.007236 0.857E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.188610 GB ] [ VIRT MEM : 14.386055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.276494 s ] [ CPU TIME: 9148.975309 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.159386 GB ] [ VIRT MEM : 14.321594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.280389 s ] [ CPU TIME: 9149.477131 s ] <<<<< .. + +* Energy of state 1 -263.3869087636203 +* S^2 of state 1 0.7235847540116185E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.116402 GB ] [ VIRT MEM : 14.277390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.853111 s ] [ CPU TIME: 9303.095111 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.118702 GB ] [ VIRT MEM : 14.277390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.870960 s ] [ CPU TIME: 9305.097043 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3869087636203 + +.. >>>>> [ RES MEM : 3.134254 GB ] [ VIRT MEM : 14.290913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.888513 s ] [ CPU TIME: 9307.341713 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.134254 GB ] [ VIRT MEM : 14.290913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.890047 s ] [ CPU TIME: 9307.540256 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 109740 +* Number of fragmented tasks 12059 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.566753 0.555E-03 0.967909 0.658E-02 0.035432 0.998E-04 8.0868 + 5 -263.565602 0.866E-03 0.962202 0.610E-02 0.035185 0.176E-03 9.3122 + 6 -263.566065 0.896E-03 0.967973 0.809E-02 0.035169 0.137E-03 10.7823 + 7 -263.566519 0.888E-03 0.971134 0.754E-02 0.035239 0.136E-03 12.0860 + 8 -263.566714 0.825E-03 0.971188 0.645E-02 0.035298 0.149E-03 13.6146 + 9 -263.566791 0.728E-03 0.970735 0.568E-02 0.035344 0.139E-03 14.8588 + 11 -263.566836 0.593E-03 0.970097 0.477E-02 0.035381 0.115E-03 16.0762 + 13 -263.566164 0.645E-03 0.965298 0.477E-02 0.035279 0.128E-03 18.2078 + 14 -263.566537 0.708E-03 0.967355 0.488E-02 0.035350 0.139E-03 19.3383 + 17 -263.566484 0.574E-03 0.966133 0.399E-02 0.035368 0.111E-03 21.2997 + 18 -263.566568 0.547E-03 0.966535 0.378E-02 0.035385 0.106E-03 22.5984 + 19 -263.566510 0.518E-03 0.966601 0.362E-02 0.035359 0.103E-03 23.6734 + 20 -263.566478 0.492E-03 0.966450 0.343E-02 0.035351 0.977E-04 25.0525 + 22 -263.566579 0.474E-03 0.967011 0.328E-02 0.035365 0.949E-04 26.1517 + 24 -263.566608 0.444E-03 0.967846 0.313E-02 0.035348 0.887E-04 27.5056 + 26 -263.566741 0.426E-03 0.968664 0.296E-02 0.035369 0.812E-04 28.7592 + 27 -263.566783 0.412E-03 0.969104 0.288E-02 0.035370 0.781E-04 29.9503 + 28 -263.566975 0.442E-03 0.969479 0.280E-02 0.035429 0.956E-04 31.0457 + 29 -263.567052 0.433E-03 0.969885 0.273E-02 0.035443 0.934E-04 32.1762 + 30 -263.567017 0.420E-03 0.969528 0.266E-02 0.035441 0.903E-04 33.2911 + 32 -263.566860 0.412E-03 0.969146 0.251E-02 0.035394 0.899E-04 34.7520 + 34 -263.567025 0.418E-03 0.969912 0.244E-02 0.035428 0.929E-04 36.6846 + 36 -263.567112 0.433E-03 0.970317 0.257E-02 0.035448 0.920E-04 37.8671 + 38 -263.567032 0.409E-03 0.969780 0.253E-02 0.035434 0.833E-04 39.0043 + 40 -263.566983 0.401E-03 0.969111 0.253E-02 0.035437 0.803E-04 40.1309 + 41 -263.566975 0.426E-03 0.969197 0.261E-02 0.035429 0.853E-04 41.1671 + 42 -263.567028 0.419E-03 0.969630 0.259E-02 0.035435 0.834E-04 42.2064 + 43 -263.566993 0.411E-03 0.969486 0.253E-02 0.035427 0.819E-04 43.2330 + 45 -263.567036 0.387E-03 0.969388 0.248E-02 0.035445 0.756E-04 44.4143 + 47 -263.567138 0.373E-03 0.970047 0.244E-02 0.035460 0.705E-04 45.5607 + 49 -263.567093 0.365E-03 0.969713 0.239E-02 0.035454 0.687E-04 46.9859 + 51 -263.567078 0.369E-03 0.969545 0.237E-02 0.035453 0.711E-04 48.0527 + 53 -263.567031 0.353E-03 0.969181 0.228E-02 0.035447 0.672E-04 49.1222 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.544274861008734E-002 + ------- + +.. >>>>> [ RES MEM : 4.278309 GB ] [ VIRT MEM : 15.438648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.175122 s ] [ CPU TIME: 15723.003164 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.278309 GB ] [ VIRT MEM : 15.438648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.177245 s ] [ CPU TIME: 15723.277193 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7972357628433375 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38690876 +# PT2 -0.18010339 0.00034700 +# rPT2 -0.17393853 0.00033512 +# +# E+PT2 -263.56701216 0.00034700 +# E+rPT2 -263.56084730 0.00033512 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 7.235847540116185E-003 + E = -263.386908763620 + Variance = 0.969086849373584 +/- 2.238788362801896E-003 + PT norm = 0.188262446096101 +/- 1.755997614864485E-004 + PT2 = -0.180103393197171 +/- 3.469964581099747E-004 + rPT2 = -0.173938533481383 +/- 3.351189223892491E-004 + E+PT2 = -263.567012156817 +/- 3.469964581099747E-004 + E+rPT2 = -263.560847297102 +/- 3.351189223892491E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.16723626121 + Vee = 296.617555016646 + Vecp = 0.000000000000000E+000 + T = 263.080728310288 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2102 -263.59626905 + -0.2611 -263.59886948 + -0.3209 -263.59903780 + -0.3827 -263.59807520 + -0.4435 -263.59747193 + -0.5015 -263.59604495 + -0.5509 -263.59502840 + =========== =================== + +* Number of unique alpha determinants 22253 +* Number of unique beta determinants 22254 + +.. >>>>> [ RES MEM : 4.221802 GB ] [ VIRT MEM : 15.376701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.459978 s ] [ CPU TIME: 15818.166561 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3464455269277096 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3869087636 0.007236 0.608E-02 + 1 -263.4117642981 0.004187 0.213E-03 + 2 -263.4123447595 0.004182 0.156E-04 + 3 -263.4123867094 0.004249 0.135E-05 + 4 -263.4123902611 0.004255 0.102E-06 + 5 -263.4123905510 0.004258 0.105E-07 + 6 -263.4123905813 0.004260 0.135E-08 + 7 -263.4123905854 0.004260 0.196E-09 + 8 -263.4123905860 0.004260 0.225E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.326553 GB ] [ VIRT MEM : 15.547920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.433372 s ] [ CPU TIME: 16070.725488 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.175346 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.447158 s ] [ CPU TIME: 16072.492926 s ] <<<<< .. + +* Energy of state 1 -263.4123905860216 +* S^2 of state 1 0.4259582899128600E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.176693 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.368874 s ] [ CPU TIME: 16236.149531 s ] <<<<< .. + +* Number of generators 163838 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.176693 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.409045 s ] [ CPU TIME: 16241.289428 s ] <<<<< .. + +* Number of selectors 163838 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.4123905860216 + +.. >>>>> [ RES MEM : 4.197575 GB ] [ VIRT MEM : 15.354557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.446066 s ] [ CPU TIME: 16246.026113 s ] <<<<< .. + +* Number of generators 163838 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.197643 GB ] [ VIRT MEM : 15.354557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.448711 s ] [ CPU TIME: 16246.363492 s ] <<<<< .. + +* Number of selectors 163838 +* pt2_n_tasks_max 17 +* Number of tasks 214879 +* Number of fragmented tasks 14184 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310272112489 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.572011 0.327E-02 0.899970 0.138E-01 0.029869 0.879E-03 6.6184 + 28 -263.570504 0.574E-03 0.890485 0.291E-02 0.029606 0.133E-03 7.7562 + 33 -263.570813 0.515E-03 0.892392 0.276E-02 0.029654 0.115E-03 8.7874 + 43 -263.570650 0.404E-03 0.890715 0.218E-02 0.029645 0.901E-04 10.1265 + 51 -263.570660 0.343E-03 0.890877 0.203E-02 0.029642 0.742E-04 11.2704 + 62 -263.570726 0.306E-03 0.890795 0.182E-02 0.029667 0.624E-04 12.3548 + 74 -263.570736 0.254E-03 0.891179 0.154E-02 0.029660 0.509E-04 13.3585 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.966310900119173E-002 + ------- + +.. >>>>> [ RES MEM : 3.973465 GB ] [ VIRT MEM : 15.105408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.882925 s ] [ CPU TIME: 18034.959911 s ] <<<<< .. + +* Number of generators 163838 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.973465 GB ] [ VIRT MEM : 15.105408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.885493 s ] [ CPU TIME: 18035.289374 s ] <<<<< .. + +* Number of selectors 163838 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8218133576732228 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41239059 +# PT2 -0.15837106 0.00023517 +# rPT2 -0.15380862 0.00022839 +# +# E+PT2 -263.57076165 0.00023517 +# E+rPT2 -263.56619920 0.00022839 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.259582899128600E-003 + E = -263.412390586022 + Variance = 0.891369541628762 +/- 1.517987398783495E-003 + PT norm = 0.172229814495609 +/- 1.303654274923018E-004 + PT2 = -0.158371059199861 +/- 2.351692757384922E-004 + rPT2 = -0.153808617416124 +/- 2.283943881087615E-004 + E+PT2 = -263.570761645221 +/- 2.351692757384922E-004 + E+rPT2 = -263.566199203438 +/- 2.283943881087615E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.17198093335 + Vee = 296.573011704333 + Vecp = 0.000000000000000E+000 + T = 263.104534472341 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1739 -263.60709204 + -0.2102 -263.60019480 + -0.2611 -263.60015342 + -0.3209 -263.59982523 + -0.3827 -263.59888433 + -0.4435 -263.59825458 + -0.5015 -263.59700589 + =========== =================== + +* Number of unique alpha determinants 40685 +* Number of unique beta determinants 40682 + +.. >>>>> [ RES MEM : 4.041012 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.387679 s ] [ CPU TIME: 18247.615095 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6726808175444603 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4123905860 0.004260 0.365E-02 + 1 -263.4275556316 0.003976 0.210E-03 + 2 -263.4280284649 0.004088 0.209E-04 + 3 -263.4280887166 0.004198 0.247E-05 + 4 -263.4280956013 0.004226 0.242E-06 + 5 -263.4280962542 0.004234 0.247E-07 + 6 -263.4280963211 0.004237 0.316E-08 + 7 -263.4280963292 0.004238 0.398E-09 + 8 -263.4280963303 0.004238 0.484E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.340118 GB ] [ VIRT MEM : 15.601379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.081938 s ] [ CPU TIME: 18721.328850 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.037476 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.108577 s ] [ CPU TIME: 18724.738398 s ] <<<<< .. + +* Energy of state 1 -263.4280963302558 +* S^2 of state 1 0.4238311949911852E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.036201 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.595541 s ] [ CPU TIME: 18855.705740 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.990467 GB ] [ VIRT MEM : 15.117950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.671606 s ] [ CPU TIME: 18865.439791 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4280963302558 + +.. >>>>> [ RES MEM : 4.025597 GB ] [ VIRT MEM : 15.157017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.736973 s ] [ CPU TIME: 18873.806461 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.025833 GB ] [ VIRT MEM : 15.157017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.742074 s ] [ CPU TIME: 18874.458285 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 408712 +* Number of fragmented tasks 15617 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236413300037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.571378 0.412E-02 0.828421 0.277E-01 0.025961 0.702E-03 6.0145 + 7 -263.572385 0.206E-02 0.831281 0.132E-01 0.026242 0.368E-03 7.1069 + 9 -263.571903 0.157E-02 0.828943 0.100E-01 0.026150 0.283E-03 8.4382 + 12 -263.572454 0.119E-02 0.831267 0.745E-02 0.026287 0.223E-03 9.6003 + 15 -263.572191 0.102E-02 0.830641 0.625E-02 0.026203 0.198E-03 11.7531 + 20 -263.571804 0.829E-03 0.829630 0.493E-02 0.026092 0.163E-03 13.2310 + 24 -263.571952 0.713E-03 0.831272 0.439E-02 0.026105 0.139E-03 14.5561 + 28 -263.571901 0.652E-03 0.832055 0.394E-02 0.026059 0.127E-03 15.7484 + 30 -263.572154 0.634E-03 0.833774 0.386E-02 0.026104 0.123E-03 17.2659 + 34 -263.572046 0.558E-03 0.832907 0.343E-02 0.026084 0.105E-03 18.4894 + 36 -263.572234 0.542E-03 0.833905 0.331E-02 0.026121 0.103E-03 19.5447 + 42 -263.572308 0.465E-03 0.833742 0.286E-02 0.026154 0.889E-04 20.5969 + 45 -263.572520 0.432E-03 0.835459 0.272E-02 0.026177 0.803E-04 21.7143 + 50 -263.572728 0.397E-03 0.837033 0.264E-02 0.026205 0.703E-04 22.8921 + 56 -263.573084 0.421E-03 0.839201 0.264E-02 0.026263 0.777E-04 24.4507 + 65 -263.573037 0.394E-03 0.839130 0.247E-02 0.026251 0.726E-04 25.4596 + 69 -263.573104 0.384E-03 0.839752 0.247E-02 0.026255 0.697E-04 26.4639 + 76 -263.573278 0.359E-03 0.840679 0.230E-02 0.026290 0.657E-04 27.4760 + 84 -263.573328 0.323E-03 0.840969 0.210E-02 0.026299 0.582E-04 28.6679 + 86 -263.573355 0.316E-03 0.841107 0.206E-02 0.026305 0.570E-04 29.7945 + 98 -263.573154 0.295E-03 0.839997 0.192E-02 0.026267 0.529E-04 30.8014 + 109 -263.573010 0.279E-03 0.838929 0.184E-02 0.026248 0.493E-04 32.1899 + 114 -263.572978 0.268E-03 0.838733 0.178E-02 0.026242 0.465E-04 33.7296 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.623657774274195E-002 + ------- + +.. >>>>> [ RES MEM : 4.566433 GB ] [ VIRT MEM : 15.669617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.332560 s ] [ CPU TIME: 23306.761886 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.566433 GB ] [ VIRT MEM : 15.669617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.344886 s ] [ CPU TIME: 23308.338231 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8370772889289803 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42809633 +# PT2 -0.14482806 0.00026993 +# rPT2 -0.14112541 0.00026303 +# +# E+PT2 -263.57292439 0.00026993 +# E+rPT2 -263.56922174 0.00026303 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.238311949911852E-003 + E = -263.428096330256 + Variance = 0.838213725167044 +/- 1.764611817765436E-003 + PT norm = 0.161977090178648 +/- 1.464747140941237E-004 + PT2 = -0.144828059109651 +/- 2.699299720292991E-004 + rPT2 = -0.141125411284996 +/- 2.630289914466150E-004 + E+PT2 = -263.572924389365 +/- 2.699299720292991E-004 + E+rPT2 = -263.569221741541 +/- 2.630289914466150E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.18822421799 + Vee = 296.544693408489 + Vecp = 0.000000000000000E+000 + T = 263.133390308589 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1538 -263.60285337 + -0.1739 -263.60546264 + -0.2102 -263.60126752 + -0.2611 -263.60076256 + -0.3209 -263.60029732 + -0.3827 -263.59940837 + -0.4435 -263.59879029 + =========== =================== + +* Number of unique alpha determinants 68422 +* Number of unique beta determinants 68435 + +.. >>>>> [ RES MEM : 4.707298 GB ] [ VIRT MEM : 15.828033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.129302 s ] [ CPU TIME: 23622.779897 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.277323111891747 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4280963303 0.004238 0.277E-02 + 1 -263.4401616622 0.004646 0.145E-03 + 2 -263.4404804341 0.004744 0.166E-04 + 3 -263.4405293851 0.004860 0.256E-05 + 4 -263.4405366307 0.004890 0.317E-06 + 5 -263.4405374917 0.004898 0.313E-07 + 6 -263.4405375843 0.004901 0.424E-08 + 7 -263.4405375951 0.004903 0.637E-09 + 8 -263.4405375968 0.004903 0.103E-09 + 9 -263.4405375971 0.004904 0.122E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.325603 GB ] [ VIRT MEM : 16.651134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.279883 s ] [ CPU TIME: 24782.493335 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.691025 GB ] [ VIRT MEM : 15.791748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.331497 s ] [ CPU TIME: 24789.098912 s ] <<<<< .. + +* Energy of state 1 -263.4405375970750 +* S^2 of state 1 0.4903540200383876E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.685913 GB ] [ VIRT MEM : 15.783779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 277.658861 s ] [ CPU TIME: 24936.953162 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.574242 GB ] [ VIRT MEM : 15.650291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 277.850576 s ] [ CPU TIME: 24961.490112 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4405375970750 + +.. >>>>> [ RES MEM : 4.648289 GB ] [ VIRT MEM : 15.733807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.025517 s ] [ CPU TIME: 24983.881343 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.648289 GB ] [ VIRT MEM : 15.733807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.034610 s ] [ CPU TIME: 24985.042933 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 809316 +* Number of fragmented tasks 16658 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615480609238 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.575010 0.362E-02 0.804921 0.244E-01 0.023477 0.565E-03 8.8696 + 4 -263.574403 0.249E-02 0.798392 0.177E-01 0.023464 0.372E-03 11.0846 + 5 -263.575217 0.206E-02 0.800961 0.135E-01 0.023664 0.353E-03 13.1467 + 6 -263.575252 0.165E-02 0.802281 0.109E-01 0.023631 0.290E-03 14.8740 + 7 -263.575181 0.139E-02 0.801761 0.911E-02 0.023623 0.243E-03 16.7540 + 8 -263.575123 0.116E-02 0.801775 0.761E-02 0.023597 0.207E-03 18.8306 + 9 -263.574868 0.105E-02 0.800228 0.686E-02 0.023550 0.188E-03 20.2494 + 10 -263.575566 0.118E-02 0.804378 0.746E-02 0.023670 0.208E-03 21.4804 + 12 -263.575366 0.125E-02 0.803469 0.757E-02 0.023629 0.221E-03 24.0022 + 14 -263.574973 0.116E-02 0.800395 0.711E-02 0.023584 0.204E-03 25.6297 + 15 -263.575429 0.116E-02 0.803598 0.731E-02 0.023647 0.198E-03 27.4005 + 18 -263.575568 0.103E-02 0.804197 0.635E-02 0.023678 0.179E-03 28.7391 + 19 -263.575477 0.976E-03 0.803297 0.605E-02 0.023672 0.169E-03 30.5457 + 20 -263.575402 0.928E-03 0.802835 0.575E-02 0.023662 0.161E-03 33.1727 + 24 -263.574906 0.832E-03 0.799779 0.497E-02 0.023577 0.149E-03 34.9752 + 25 -263.575008 0.804E-03 0.800293 0.480E-02 0.023598 0.145E-03 37.1328 + 28 -263.575015 0.738E-03 0.799680 0.433E-02 0.023619 0.138E-03 38.7360 + 29 -263.574893 0.723E-03 0.799187 0.421E-02 0.023592 0.136E-03 41.4968 + 32 -263.574652 0.667E-03 0.797624 0.394E-02 0.023557 0.125E-03 44.1845 + 34 -263.574641 0.650E-03 0.797327 0.381E-02 0.023562 0.124E-03 45.7945 + 35 -263.574664 0.631E-03 0.797088 0.371E-02 0.023577 0.122E-03 47.0752 + 38 -263.574421 0.600E-03 0.795651 0.356E-02 0.023538 0.114E-03 48.5856 + 41 -263.574560 0.562E-03 0.796518 0.334E-02 0.023558 0.107E-03 50.7713 + 43 -263.574737 0.552E-03 0.797810 0.331E-02 0.023581 0.104E-03 53.1597 + 45 -263.574722 0.536E-03 0.797771 0.320E-02 0.023576 0.998E-04 54.5682 + 47 -263.574753 0.525E-03 0.798069 0.313E-02 0.023579 0.973E-04 55.6384 + 48 -263.574679 0.513E-03 0.797117 0.313E-02 0.023581 0.946E-04 56.8943 + 51 -263.574739 0.512E-03 0.797421 0.308E-02 0.023596 0.959E-04 58.3049 + 54 -263.574825 0.489E-03 0.798106 0.295E-02 0.023608 0.923E-04 59.8197 + 56 -263.574883 0.468E-03 0.798616 0.283E-02 0.023613 0.886E-04 61.9453 + 63 -263.574918 0.444E-03 0.798263 0.266E-02 0.023637 0.844E-04 63.3466 + 67 -263.574957 0.430E-03 0.798796 0.259E-02 0.023634 0.807E-04 64.4201 + 69 -263.574920 0.419E-03 0.798485 0.254E-02 0.023630 0.784E-04 66.4704 + 74 -263.575038 0.401E-03 0.798928 0.243E-02 0.023660 0.754E-04 67.4844 + 78 -263.575225 0.404E-03 0.799706 0.242E-02 0.023700 0.760E-04 69.5076 + 80 -263.575252 0.395E-03 0.799811 0.236E-02 0.023705 0.743E-04 71.1377 + 85 -263.575207 0.390E-03 0.799533 0.230E-02 0.023698 0.743E-04 74.5673 + 94 -263.575139 0.366E-03 0.798944 0.216E-02 0.023692 0.693E-04 76.5005 + 101 -263.575223 0.345E-03 0.799649 0.205E-02 0.023700 0.649E-04 77.7521 + 103 -263.575172 0.341E-03 0.799216 0.204E-02 0.023694 0.639E-04 78.8501 + 107 -263.575198 0.331E-03 0.799629 0.198E-02 0.023692 0.620E-04 80.1925 + 111 -263.575257 0.321E-03 0.799948 0.192E-02 0.023702 0.604E-04 81.5050 + 114 -263.575194 0.315E-03 0.799461 0.190E-02 0.023693 0.590E-04 82.5734 + 118 -263.575097 0.312E-03 0.798801 0.188E-02 0.023681 0.581E-04 83.7354 + 121 -263.575150 0.310E-03 0.799073 0.185E-02 0.023690 0.583E-04 85.0582 + 122 -263.575169 0.308E-03 0.799191 0.184E-02 0.023694 0.579E-04 86.3609 + 127 -263.575128 0.298E-03 0.798784 0.178E-02 0.023691 0.561E-04 87.4640 + 131 -263.575175 0.297E-03 0.799045 0.176E-02 0.023700 0.556E-04 88.8060 + 136 -263.575175 0.290E-03 0.799181 0.172E-02 0.023696 0.541E-04 94.2491 + 153 -263.575150 0.261E-03 0.798871 0.154E-02 0.023694 0.489E-04 99.2321 + 154 -263.575158 0.259E-03 0.798953 0.154E-02 0.023694 0.486E-04 100.5869 + 175 -263.575210 0.250E-03 0.798813 0.148E-02 0.023715 0.465E-04 101.6112 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.370791024012261E-002 + ------- + +.. >>>>> [ RES MEM : 3.683792 GB ] [ VIRT MEM : 14.832375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.312388 s ] [ CPU TIME: 38110.421606 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.644566 GB ] [ VIRT MEM : 14.789631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 383.357180 s ] [ CPU TIME: 38116.154023 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8486764558608303 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44053760 +# PT2 -0.13462265 0.00024667 +# rPT2 -0.13150494 0.00024096 +# +# E+PT2 -263.57516024 0.00024667 +# E+rPT2 -263.57204254 0.00024096 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.903540200383876E-003 + E = -263.440537597075 + Variance = 0.798446096492172 +/- 1.465165082433968E-003 + PT norm = 0.153973732305620 +/- 1.496649332837200E-004 + PT2 = -0.134622647842685 +/- 2.466730687426430E-004 + rPT2 = -0.131504940516781 +/- 2.409604011800426E-004 + E+PT2 = -263.575160244918 +/- 2.466730687426430E-004 + E+rPT2 = -263.572042537592 +/- 2.409604011800426E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.19749220486 + Vee = 296.517200609551 + Vecp = 0.000000000000000E+000 + T = 263.157709827574 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1411 -263.61060080 + -0.1538 -263.60622124 + -0.1739 -263.60627703 + -0.2102 -263.60253006 + -0.2611 -263.60158599 + -0.3209 -263.60093579 + -0.3827 -263.60002691 + =========== =================== + +* Number of unique alpha determinants 112011 +* Number of unique beta determinants 112000 + +.. >>>>> [ RES MEM : 3.630669 GB ] [ VIRT MEM : 14.784214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.831441 s ] [ CPU TIME: 38556.364286 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.424019411206245 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4405375971 0.004904 0.247E-02 + 1 -263.4517939602 0.005470 0.175E-03 + 2 -263.4520542119 0.005554 0.133E-04 + 3 -263.4520959249 0.005693 0.246E-05 + 4 -263.4521029046 0.005735 0.353E-06 + 5 -263.4521039573 0.005737 0.440E-07 + 6 -263.4521040865 0.005738 0.560E-08 + 7 -263.4521041017 0.005739 0.770E-09 + 8 -263.4521041037 0.005740 0.115E-09 + 9 -263.4521041040 0.005740 0.201E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.172733 GB ] [ VIRT MEM : 16.821251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.778838 s ] [ CPU TIME: 40928.456629 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.903236 GB ] [ VIRT MEM : 15.102489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.881292 s ] [ CPU TIME: 40941.569180 s ] <<<<< .. + +* Energy of state 1 -263.4521041040346 +* S^2 of state 1 0.5740399990075765E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.720230 GB ] [ VIRT MEM : 14.882366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 419.271208 s ] [ CPU TIME: 41132.367895 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.567299 GB ] [ VIRT MEM : 14.714855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 419.683120 s ] [ CPU TIME: 41184.292191 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4521041040346 + +.. >>>>> [ RES MEM : 3.772320 GB ] [ VIRT MEM : 14.938560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.075818 s ] [ CPU TIME: 41234.552722 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.782139 GB ] [ VIRT MEM : 14.949306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.097197 s ] [ CPU TIME: 41237.288200 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1561727 +* Number of fragmented tasks 17490 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199172981083 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.579042 0.137E-02 0.767498 0.972E-02 0.021872 0.236E-03 43.4873 + 4 -263.578089 0.135E-02 0.763199 0.787E-02 0.021640 0.296E-03 53.5922 + 5 -263.576683 0.181E-02 0.753483 0.120E-01 0.021440 0.306E-03 64.8626 + 6 -263.576167 0.155E-02 0.750524 0.102E-01 0.021338 0.268E-03 74.3948 + 7 -263.576633 0.139E-02 0.753358 0.902E-02 0.021423 0.241E-03 83.9501 + 8 -263.576408 0.122E-02 0.750819 0.820E-02 0.021419 0.206E-03 92.9455 + 9 -263.577073 0.127E-02 0.755068 0.843E-02 0.021526 0.212E-03 103.8731 + 10 -263.576823 0.116E-02 0.754090 0.758E-02 0.021470 0.197E-03 108.9615 + 12 -263.577113 0.981E-03 0.756249 0.651E-02 0.021519 0.172E-03 117.6074 + 13 -263.576987 0.910E-03 0.755448 0.603E-02 0.021494 0.160E-03 121.1851 + 14 -263.577203 0.870E-03 0.757104 0.582E-02 0.021519 0.150E-03 129.6585 + 15 -263.577176 0.809E-03 0.756760 0.543E-02 0.021514 0.140E-03 135.6022 + 17 -263.577422 0.740E-03 0.758047 0.501E-02 0.021560 0.127E-03 139.0054 + 18 -263.577428 0.697E-03 0.758582 0.475E-02 0.021548 0.120E-03 145.5842 + 19 -263.577408 0.660E-03 0.758293 0.450E-02 0.021553 0.114E-03 157.7751 + 20 -263.578051 0.903E-03 0.761847 0.558E-02 0.021671 0.161E-03 161.2379 + 21 -263.578134 0.863E-03 0.762559 0.535E-02 0.021681 0.153E-03 162.5689 + 22 -263.578291 0.838E-03 0.763648 0.524E-02 0.021707 0.147E-03 166.4038 + 23 -263.578630 0.871E-03 0.765825 0.547E-02 0.021762 0.151E-03 171.3920 + 25 -263.578782 0.817E-03 0.767261 0.518E-02 0.021770 0.139E-03 174.8617 + 26 -263.578903 0.794E-03 0.767959 0.503E-02 0.021790 0.135E-03 179.5737 + 27 -263.578797 0.771E-03 0.767726 0.484E-02 0.021763 0.133E-03 186.4328 + 28 -263.578835 0.744E-03 0.767832 0.467E-02 0.021774 0.128E-03 194.1683 + 29 -263.578749 0.722E-03 0.767324 0.453E-02 0.021759 0.125E-03 196.8151 + 30 -263.578549 0.726E-03 0.766247 0.451E-02 0.021720 0.127E-03 206.7269 + 32 -263.578451 0.678E-03 0.765921 0.420E-02 0.021693 0.119E-03 214.3491 + 33 -263.578529 0.662E-03 0.766146 0.408E-02 0.021713 0.117E-03 216.0089 + 34 -263.578281 0.690E-03 0.764432 0.431E-02 0.021677 0.120E-03 222.7428 + 35 -263.578304 0.670E-03 0.764915 0.421E-02 0.021673 0.116E-03 225.0597 + 36 -263.578301 0.650E-03 0.765102 0.408E-02 0.021666 0.113E-03 231.3413 + 38 -263.578560 0.654E-03 0.766389 0.401E-02 0.021721 0.117E-03 232.9106 + 39 -263.578404 0.656E-03 0.765307 0.405E-02 0.021698 0.116E-03 236.4419 + 40 -263.578465 0.646E-03 0.765827 0.402E-02 0.021705 0.114E-03 238.5784 + 41 -263.578588 0.643E-03 0.766859 0.405E-02 0.021719 0.112E-03 243.4178 + 42 -263.578670 0.632E-03 0.767282 0.398E-02 0.021735 0.110E-03 248.1147 + 43 -263.578788 0.629E-03 0.767823 0.392E-02 0.021759 0.110E-03 254.4059 + 44 -263.578783 0.612E-03 0.767834 0.382E-02 0.021757 0.108E-03 256.5412 + 45 -263.578751 0.599E-03 0.767653 0.374E-02 0.021752 0.105E-03 258.4043 + 46 -263.578591 0.606E-03 0.766557 0.380E-02 0.021728 0.106E-03 259.4680 + 47 -263.578623 0.593E-03 0.766611 0.372E-02 0.021739 0.104E-03 267.1228 + 48 -263.578667 0.583E-03 0.766928 0.366E-02 0.021746 0.102E-03 268.2320 + 50 -263.578553 0.568E-03 0.766197 0.358E-02 0.021727 0.991E-04 273.1120 + 51 -263.578504 0.559E-03 0.765979 0.351E-02 0.021717 0.977E-04 276.8892 + 52 -263.578392 0.551E-03 0.765378 0.345E-02 0.021697 0.966E-04 279.9120 + 54 -263.578288 0.541E-03 0.764593 0.342E-02 0.021683 0.944E-04 284.7717 + 55 -263.578279 0.531E-03 0.764632 0.336E-02 0.021679 0.927E-04 286.3324 + 56 -263.578294 0.517E-03 0.764468 0.327E-02 0.021689 0.906E-04 287.5553 + 58 -263.578353 0.510E-03 0.764842 0.321E-02 0.021697 0.895E-04 292.4903 + 59 -263.578291 0.505E-03 0.764532 0.317E-02 0.021685 0.888E-04 295.3038 + 63 -263.578213 0.481E-03 0.763998 0.304E-02 0.021673 0.838E-04 301.1743 + 65 -263.578226 0.467E-03 0.763926 0.294E-02 0.021680 0.816E-04 302.3788 + 67 -263.578344 0.460E-03 0.764570 0.289E-02 0.021703 0.810E-04 303.8136 + 68 -263.578330 0.454E-03 0.764559 0.285E-02 0.021700 0.798E-04 305.6629 + 69 -263.578318 0.454E-03 0.764733 0.284E-02 0.021690 0.800E-04 308.4992 + 70 -263.578406 0.456E-03 0.765330 0.286E-02 0.021703 0.800E-04 311.1259 + 73 -263.578462 0.441E-03 0.765684 0.276E-02 0.021712 0.777E-04 314.4187 + 74 -263.578392 0.441E-03 0.765287 0.275E-02 0.021700 0.776E-04 317.8010 + 75 -263.578324 0.440E-03 0.764860 0.275E-02 0.021689 0.773E-04 319.1933 + 76 -263.578298 0.435E-03 0.764839 0.271E-02 0.021681 0.767E-04 321.3523 + 77 -263.578274 0.432E-03 0.764920 0.269E-02 0.021672 0.764E-04 322.7608 + 78 -263.578247 0.427E-03 0.764703 0.267E-02 0.021668 0.755E-04 326.2502 + 80 -263.578215 0.426E-03 0.764656 0.265E-02 0.021659 0.755E-04 328.3181 + 82 -263.578159 0.419E-03 0.764270 0.261E-02 0.021651 0.742E-04 331.8338 + 83 -263.578202 0.416E-03 0.764600 0.259E-02 0.021657 0.736E-04 334.5143 + 85 -263.578212 0.411E-03 0.764668 0.259E-02 0.021657 0.720E-04 337.0163 + 86 -263.578219 0.406E-03 0.764722 0.256E-02 0.021658 0.712E-04 339.7170 + 89 -263.578204 0.395E-03 0.764547 0.249E-02 0.021656 0.694E-04 342.5571 + 91 -263.578061 0.400E-03 0.763793 0.249E-02 0.021629 0.705E-04 347.8551 + 93 -263.577951 0.404E-03 0.763375 0.250E-02 0.021604 0.717E-04 350.0772 + 95 -263.577872 0.401E-03 0.763002 0.247E-02 0.021588 0.713E-04 352.5573 + 96 -263.577814 0.401E-03 0.762640 0.247E-02 0.021579 0.712E-04 354.5302 + 98 -263.577734 0.398E-03 0.762200 0.246E-02 0.021563 0.707E-04 358.8309 + 101 -263.577660 0.395E-03 0.761765 0.244E-02 0.021550 0.699E-04 361.3997 + 103 -263.577640 0.390E-03 0.761789 0.241E-02 0.021543 0.691E-04 363.5632 + 104 -263.577667 0.390E-03 0.762008 0.242E-02 0.021546 0.686E-04 367.7878 + 105 -263.577699 0.388E-03 0.762325 0.242E-02 0.021548 0.680E-04 369.5404 + 108 -263.577714 0.378E-03 0.762418 0.236E-02 0.021552 0.666E-04 370.8858 + 109 -263.577737 0.376E-03 0.762611 0.234E-02 0.021554 0.661E-04 372.9663 + 110 -263.577709 0.373E-03 0.762478 0.232E-02 0.021549 0.657E-04 376.9404 + 113 -263.577699 0.366E-03 0.762479 0.228E-02 0.021545 0.643E-04 378.1215 + 114 -263.577708 0.363E-03 0.762595 0.226E-02 0.021545 0.637E-04 380.2144 + 117 -263.577738 0.355E-03 0.762792 0.222E-02 0.021550 0.624E-04 383.3292 + 119 -263.577710 0.350E-03 0.762692 0.219E-02 0.021544 0.615E-04 384.4233 + 120 -263.577663 0.350E-03 0.762389 0.219E-02 0.021536 0.615E-04 388.7076 + 124 -263.577783 0.345E-03 0.763075 0.215E-02 0.021557 0.607E-04 392.1250 + 126 -263.577771 0.343E-03 0.762914 0.214E-02 0.021558 0.602E-04 395.4945 + 128 -263.577767 0.338E-03 0.762860 0.211E-02 0.021558 0.593E-04 397.1737 + 131 -263.577840 0.333E-03 0.763181 0.207E-02 0.021575 0.588E-04 400.2030 + 134 -263.577780 0.327E-03 0.762846 0.203E-02 0.021564 0.581E-04 401.5745 + 135 -263.577760 0.325E-03 0.762694 0.202E-02 0.021562 0.577E-04 403.5264 + 137 -263.577743 0.321E-03 0.762514 0.200E-02 0.021560 0.569E-04 405.3292 + 138 -263.577757 0.319E-03 0.762713 0.199E-02 0.021560 0.565E-04 407.9512 + 142 -263.577749 0.312E-03 0.762588 0.196E-02 0.021560 0.547E-04 409.9034 + 143 -263.577724 0.310E-03 0.762440 0.195E-02 0.021555 0.546E-04 412.0883 + 145 -263.577676 0.308E-03 0.762113 0.194E-02 0.021549 0.541E-04 414.1439 + 146 -263.577620 0.311E-03 0.761726 0.196E-02 0.021540 0.544E-04 416.6572 + 149 -263.577656 0.307E-03 0.762002 0.195E-02 0.021545 0.534E-04 422.8025 + 153 -263.577682 0.300E-03 0.762153 0.191E-02 0.021549 0.524E-04 424.8397 + 155 -263.577631 0.299E-03 0.761846 0.190E-02 0.021540 0.522E-04 427.6385 + 157 -263.577643 0.295E-03 0.761949 0.188E-02 0.021542 0.515E-04 429.0073 + 158 -263.577625 0.294E-03 0.761854 0.187E-02 0.021538 0.513E-04 432.7479 + 162 -263.577642 0.291E-03 0.762028 0.185E-02 0.021539 0.506E-04 436.0006 + 167 -263.577664 0.287E-03 0.762091 0.182E-02 0.021544 0.497E-04 437.4806 + 168 -263.577667 0.285E-03 0.762074 0.181E-02 0.021545 0.494E-04 441.7316 + 171 -263.577705 0.284E-03 0.762309 0.181E-02 0.021551 0.490E-04 444.2157 + 173 -263.577687 0.281E-03 0.762253 0.179E-02 0.021547 0.487E-04 445.3494 + 174 -263.577689 0.280E-03 0.762259 0.178E-02 0.021547 0.484E-04 448.4892 + 176 -263.577644 0.278E-03 0.761996 0.177E-02 0.021539 0.482E-04 450.5458 + 177 -263.577654 0.277E-03 0.762049 0.176E-02 0.021540 0.480E-04 451.8795 + 181 -263.577600 0.270E-03 0.761810 0.171E-02 0.021529 0.469E-04 455.5468 + 182 -263.577584 0.269E-03 0.761722 0.170E-02 0.021526 0.467E-04 457.6502 + 187 -263.577614 0.267E-03 0.762012 0.169E-02 0.021528 0.461E-04 458.7517 + 188 -263.577603 0.265E-03 0.761986 0.168E-02 0.021525 0.459E-04 460.0783 + 190 -263.577559 0.268E-03 0.761677 0.170E-02 0.021519 0.460E-04 461.1552 + 191 -263.577556 0.267E-03 0.761598 0.170E-02 0.021520 0.458E-04 463.3257 + 192 -263.577528 0.267E-03 0.761448 0.170E-02 0.021515 0.459E-04 464.6074 + 194 -263.577540 0.265E-03 0.761520 0.168E-02 0.021517 0.455E-04 466.2254 + 195 -263.577525 0.264E-03 0.761457 0.167E-02 0.021514 0.454E-04 467.7703 + 198 -263.577503 0.262E-03 0.761393 0.166E-02 0.021509 0.450E-04 469.3917 + 199 -263.577502 0.262E-03 0.761377 0.167E-02 0.021508 0.449E-04 471.8198 + 203 -263.577484 0.257E-03 0.761311 0.163E-02 0.021504 0.441E-04 473.9547 + 207 -263.577448 0.256E-03 0.761072 0.163E-02 0.021498 0.439E-04 475.6892 + 210 -263.577451 0.253E-03 0.761062 0.161E-02 0.021500 0.434E-04 477.1511 + 213 -263.577455 0.250E-03 0.761102 0.159E-02 0.021500 0.428E-04 479.0046 + 214 -263.577434 0.250E-03 0.760966 0.159E-02 0.021496 0.427E-04 481.4647 + 215 -263.577418 0.249E-03 0.760852 0.159E-02 0.021494 0.426E-04 482.8824 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.148482969887545E-002 + ------- + +.. >>>>> [ RES MEM : 4.777756 GB ] [ VIRT MEM : 16.029221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 910.302297 s ] [ CPU TIME: 103369.424366 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.728905 GB ] [ VIRT MEM : 15.975502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 910.343735 s ] [ CPU TIME: 103374.723772 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8593262885721434 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45210410 +# PT2 -0.12526294 0.00024396 +# rPT2 -0.12262829 0.00023883 +# +# E+PT2 -263.57736704 0.00024396 +# E+rPT2 -263.57473240 0.00023883 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.740399990075765E-003 + E = -263.452104104035 + Variance = 0.760588512492368 +/- 1.546718356930404E-003 + PT norm = 0.146577043560291 +/- 1.430717856572040E-004 + PT2 = -0.125262939741937 +/- 2.439608668417231E-004 + rPT2 = -0.122628291776847 +/- 2.388296524321762E-004 + E+PT2 = -263.577367043777 +/- 2.439608668417231E-004 + E+rPT2 = -263.574732395811 +/- 2.388296524321762E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.21151639168 + Vee = 296.493850316904 + Vecp = 0.000000000000000E+000 + T = 263.183517800087 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1315 -263.61189200 + -0.1411 -263.61124200 + -0.1538 -263.60817381 + -0.1739 -263.60732254 + -0.2102 -263.60377269 + -0.2611 -263.60247424 + -0.3209 -263.60164242 + =========== =================== + +* Number of unique alpha determinants 182400 +* Number of unique beta determinants 182406 + +.. >>>>> [ RES MEM : 3.748444 GB ] [ VIRT MEM : 15.437340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 917.595983 s ] [ CPU TIME: 104202.882613 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.629455622285604 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4521041040 0.005740 0.238E-02 + 1 -263.4634723621 0.006395 0.101E-03 + 2 -263.4636724455 0.006375 0.916E-05 + 3 -263.4637015360 0.006455 0.160E-05 + 4 -263.4637062386 0.006481 0.263E-06 + 5 -263.4637069684 0.006485 0.454E-07 + 6 -263.4637070988 0.006487 0.865E-08 + 7 -263.4637071240 0.006489 0.205E-08 + 8 -263.4637071295 0.006490 0.384E-09 + 9 -263.4637071305 0.006490 0.522E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.302486 GB ] [ VIRT MEM : 18.883507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 960.682463 s ] [ CPU TIME: 108914.383284 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.685253 GB ] [ VIRT MEM : 15.360054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 960.906161 s ] [ CPU TIME: 108932.536345 s ] <<<<< .. + +* Energy of state 1 -263.4637071304792 +* S^2 of state 1 0.6490247879917462E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.669651 GB ] [ VIRT MEM : 15.360054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 978.261256 s ] [ CPU TIME: 109175.707794 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.723347 GB ] [ VIRT MEM : 15.398129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.039328 s ] [ CPU TIME: 109253.002596 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4637071304792 + +.. >>>>> [ RES MEM : 4.053913 GB ] [ VIRT MEM : 15.747742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.847138 s ] [ CPU TIME: 109354.223665 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.054161 GB ] [ VIRT MEM : 15.747742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.884627 s ] [ CPU TIME: 109359.020149 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 +* Number of tasks 3040820 +* Number of fragmented tasks 18013 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359922509640 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.577281 0.157E-02 0.701725 0.143E-01 0.019118 0.177E-03 136.6416 + 4 -263.577260 0.105E-02 0.702528 0.960E-02 0.019074 0.126E-03 171.2304 + 5 -263.577005 0.850E-03 0.702853 0.739E-02 0.018993 0.128E-03 204.6798 + 6 -263.578228 0.146E-02 0.708122 0.820E-02 0.019252 0.292E-03 240.8170 + 7 -263.577291 0.157E-02 0.702725 0.888E-02 0.019078 0.305E-03 263.5380 + 8 -263.578536 0.186E-02 0.709515 0.104E-01 0.019307 0.353E-03 298.9617 + 9 -263.578384 0.164E-02 0.708398 0.917E-02 0.019290 0.311E-03 330.1357 + 10 -263.578455 0.146E-02 0.708306 0.814E-02 0.019311 0.276E-03 333.9923 + 11 -263.579202 0.152E-02 0.713567 0.912E-02 0.019419 0.273E-03 342.8053 + 12 -263.579127 0.139E-02 0.713732 0.830E-02 0.019391 0.250E-03 360.7305 + 13 -263.579294 0.129E-02 0.715238 0.776E-02 0.019406 0.231E-03 373.5892 + 14 -263.579053 0.122E-02 0.714062 0.728E-02 0.019356 0.219E-03 397.7016 + 15 -263.579006 0.113E-02 0.713607 0.678E-02 0.019353 0.204E-03 423.5699 + 17 -263.578879 0.104E-02 0.712432 0.635E-02 0.019341 0.183E-03 432.5311 + 18 -263.579134 0.101E-02 0.714120 0.622E-02 0.019376 0.177E-03 448.7474 + 19 -263.579351 0.993E-03 0.715328 0.613E-02 0.019417 0.173E-03 475.1969 + 20 -263.579233 0.949E-03 0.714501 0.587E-02 0.019400 0.165E-03 500.7067 + 21 -263.579251 0.902E-03 0.714918 0.560E-02 0.019394 0.157E-03 504.7718 + 22 -263.579395 0.870E-03 0.716564 0.553E-02 0.019397 0.150E-03 516.6621 + 23 -263.579544 0.845E-03 0.717775 0.543E-02 0.019414 0.145E-03 527.2892 + 24 -263.579455 0.814E-03 0.717352 0.521E-02 0.019394 0.140E-03 539.5498 + 25 -263.579315 0.789E-03 0.716243 0.509E-02 0.019378 0.134E-03 551.2560 + 26 -263.579295 0.758E-03 0.716265 0.489E-02 0.019371 0.129E-03 553.4802 + 27 -263.579309 0.729E-03 0.716554 0.471E-02 0.019368 0.124E-03 576.8373 + 28 -263.579082 0.739E-03 0.714507 0.499E-02 0.019349 0.121E-03 599.7671 + 29 -263.579158 0.717E-03 0.714969 0.483E-02 0.019363 0.118E-03 620.9745 + 30 -263.578983 0.714E-03 0.714004 0.477E-02 0.019330 0.118E-03 636.9790 + 31 -263.578971 0.691E-03 0.713989 0.458E-02 0.019326 0.116E-03 645.9064 + 32 -263.578923 0.671E-03 0.713828 0.444E-02 0.019312 0.113E-03 662.8944 + 33 -263.578955 0.651E-03 0.714183 0.431E-02 0.019314 0.109E-03 675.1522 + 34 -263.578885 0.637E-03 0.714177 0.418E-02 0.019291 0.108E-03 695.4920 + 35 -263.578948 0.622E-03 0.714241 0.406E-02 0.019308 0.106E-03 700.8511 + 36 -263.578861 0.610E-03 0.713508 0.401E-02 0.019300 0.104E-03 710.1550 + 37 -263.578688 0.615E-03 0.712584 0.398E-02 0.019267 0.106E-03 713.7667 + 38 -263.578815 0.612E-03 0.713391 0.396E-02 0.019289 0.106E-03 724.2659 + 39 -263.578823 0.596E-03 0.713570 0.386E-02 0.019285 0.103E-03 727.3242 + 40 -263.578922 0.590E-03 0.714505 0.388E-02 0.019293 0.101E-03 738.6095 + 41 -263.578981 0.578E-03 0.714883 0.380E-02 0.019303 0.986E-04 753.5826 + 42 -263.578979 0.562E-03 0.714926 0.372E-02 0.019300 0.953E-04 768.6855 + 43 -263.579029 0.551E-03 0.715077 0.364E-02 0.019315 0.942E-04 789.0415 + 44 -263.579236 0.577E-03 0.716535 0.384E-02 0.019344 0.967E-04 793.3759 + 45 -263.579198 0.568E-03 0.716014 0.380E-02 0.019346 0.945E-04 802.0948 + 46 -263.579002 0.594E-03 0.714832 0.393E-02 0.019313 0.992E-04 805.5923 + 47 -263.578989 0.582E-03 0.714794 0.384E-02 0.019311 0.970E-04 821.3058 + 48 -263.578808 0.598E-03 0.713807 0.389E-02 0.019277 0.101E-03 826.9096 + 49 -263.578915 0.594E-03 0.714270 0.385E-02 0.019302 0.101E-03 838.0349 + 50 -263.578789 0.595E-03 0.713531 0.384E-02 0.019280 0.101E-03 844.8368 + 51 -263.578857 0.587E-03 0.713797 0.377E-02 0.019295 0.101E-03 854.3082 + 52 -263.578887 0.572E-03 0.714013 0.366E-02 0.019298 0.986E-04 858.4600 + 53 -263.578892 0.561E-03 0.714339 0.361E-02 0.019291 0.970E-04 861.7952 + 54 -263.578928 0.552E-03 0.714522 0.354E-02 0.019298 0.954E-04 867.9735 + 55 -263.578951 0.542E-03 0.714507 0.348E-02 0.019305 0.939E-04 874.0258 + 56 -263.578928 0.533E-03 0.714527 0.341E-02 0.019296 0.926E-04 877.7586 + 57 -263.578859 0.524E-03 0.713950 0.337E-02 0.019289 0.908E-04 881.4395 + 58 -263.578834 0.516E-03 0.713593 0.333E-02 0.019289 0.892E-04 888.3259 + 60 -263.578745 0.507E-03 0.712993 0.329E-02 0.019279 0.868E-04 895.2158 + 61 -263.578760 0.499E-03 0.713102 0.324E-02 0.019282 0.854E-04 898.4784 + 62 -263.578844 0.498E-03 0.713699 0.324E-02 0.019294 0.849E-04 905.2508 + 63 -263.578823 0.490E-03 0.713724 0.319E-02 0.019287 0.839E-04 913.2010 + 64 -263.578874 0.483E-03 0.714077 0.313E-02 0.019294 0.833E-04 916.3264 + 65 -263.578848 0.477E-03 0.714005 0.308E-02 0.019287 0.823E-04 920.7349 + 66 -263.578907 0.473E-03 0.714574 0.308E-02 0.019292 0.811E-04 922.7060 + 67 -263.578921 0.466E-03 0.714792 0.305E-02 0.019290 0.799E-04 929.1652 + 68 -263.578946 0.460E-03 0.715088 0.301E-02 0.019291 0.787E-04 934.8808 + 69 -263.579016 0.458E-03 0.715355 0.298E-02 0.019307 0.792E-04 939.9903 + 70 -263.578962 0.455E-03 0.714768 0.300E-02 0.019306 0.781E-04 941.4980 + 71 -263.578970 0.449E-03 0.714772 0.295E-02 0.019308 0.770E-04 949.3887 + 72 -263.579118 0.466E-03 0.715538 0.301E-02 0.019336 0.808E-04 952.2838 + 73 -263.579217 0.471E-03 0.716106 0.305E-02 0.019354 0.810E-04 958.3016 + 74 -263.579109 0.477E-03 0.715471 0.307E-02 0.019336 0.819E-04 966.9639 + 75 -263.579095 0.471E-03 0.715383 0.303E-02 0.019334 0.808E-04 970.8774 + 76 -263.579047 0.467E-03 0.715184 0.300E-02 0.019323 0.805E-04 973.9015 + 77 -263.579034 0.461E-03 0.715263 0.296E-02 0.019317 0.796E-04 980.6431 + 78 -263.579045 0.455E-03 0.715380 0.292E-02 0.019318 0.786E-04 989.8945 + 79 -263.578976 0.454E-03 0.714994 0.285E-02 0.019305 0.795E-04 994.1156 + 80 -263.579074 0.459E-03 0.715585 0.288E-02 0.019322 0.803E-04 999.6393 + 81 -263.579110 0.454E-03 0.715831 0.285E-02 0.019327 0.795E-04 1005.6898 + 82 -263.579051 0.453E-03 0.715306 0.287E-02 0.019321 0.788E-04 1008.5514 + 83 -263.579032 0.448E-03 0.715300 0.283E-02 0.019315 0.780E-04 1011.4695 + 84 -263.579000 0.443E-03 0.715040 0.281E-02 0.019312 0.772E-04 1017.5803 + 85 -263.578906 0.448E-03 0.714385 0.285E-02 0.019298 0.775E-04 1022.6571 + 86 -263.578969 0.448E-03 0.714777 0.285E-02 0.019308 0.774E-04 1028.4701 + 87 -263.578947 0.443E-03 0.714588 0.282E-02 0.019306 0.765E-04 1036.2962 + 89 -263.578958 0.430E-03 0.714701 0.274E-02 0.019307 0.742E-04 1042.9743 + 90 -263.578971 0.425E-03 0.714758 0.271E-02 0.019310 0.734E-04 1046.8901 + 91 -263.578985 0.420E-03 0.714829 0.268E-02 0.019312 0.727E-04 1053.4899 + 92 -263.579013 0.417E-03 0.715055 0.266E-02 0.019315 0.719E-04 1056.9440 + 93 -263.578987 0.413E-03 0.714987 0.263E-02 0.019308 0.715E-04 1064.2153 + 95 -263.578902 0.409E-03 0.714452 0.261E-02 0.019294 0.708E-04 1067.7371 + 96 -263.579011 0.419E-03 0.715084 0.266E-02 0.019312 0.725E-04 1070.9550 + 97 -263.579012 0.413E-03 0.715153 0.261E-02 0.019311 0.718E-04 1080.6597 + 98 -263.579056 0.411E-03 0.715394 0.260E-02 0.019319 0.716E-04 1085.6727 + 100 -263.578996 0.406E-03 0.715047 0.256E-02 0.019309 0.708E-04 1090.9241 + 101 -263.578976 0.403E-03 0.714854 0.254E-02 0.019307 0.701E-04 1093.1829 + 102 -263.578979 0.399E-03 0.714933 0.252E-02 0.019307 0.694E-04 1096.0978 + 103 -263.578967 0.395E-03 0.714881 0.249E-02 0.019303 0.688E-04 1101.1637 + 104 -263.578993 0.392E-03 0.715082 0.248E-02 0.019307 0.682E-04 1109.1750 + 105 -263.578928 0.394E-03 0.714584 0.250E-02 0.019299 0.680E-04 1114.9986 + 107 -263.578863 0.391E-03 0.714340 0.247E-02 0.019285 0.678E-04 1121.0531 + 109 -263.578793 0.387E-03 0.713947 0.244E-02 0.019271 0.673E-04 1127.6464 + 110 -263.578778 0.382E-03 0.713834 0.241E-02 0.019269 0.667E-04 1129.2479 + 111 -263.578763 0.379E-03 0.713754 0.239E-02 0.019266 0.662E-04 1134.1558 + 113 -263.578758 0.374E-03 0.713773 0.235E-02 0.019265 0.653E-04 1139.4270 + 114 -263.578719 0.372E-03 0.713501 0.235E-02 0.019259 0.649E-04 1144.2065 + 115 -263.578766 0.372E-03 0.713765 0.234E-02 0.019268 0.649E-04 1146.7374 + 118 -263.578813 0.370E-03 0.714069 0.234E-02 0.019275 0.643E-04 1150.5338 + 119 -263.578796 0.368E-03 0.713937 0.232E-02 0.019272 0.638E-04 1152.3276 + 120 -263.578805 0.365E-03 0.714037 0.230E-02 0.019272 0.633E-04 1156.4206 + 122 -263.578800 0.361E-03 0.714206 0.227E-02 0.019267 0.626E-04 1161.2733 + 123 -263.578901 0.372E-03 0.714907 0.236E-02 0.019281 0.637E-04 1164.6418 + 124 -263.578909 0.369E-03 0.714934 0.234E-02 0.019283 0.632E-04 1170.5304 + 125 -263.578893 0.366E-03 0.714915 0.232E-02 0.019279 0.629E-04 1174.2418 + 126 -263.578945 0.367E-03 0.715306 0.234E-02 0.019285 0.627E-04 1178.5231 + 127 -263.578932 0.364E-03 0.715262 0.232E-02 0.019282 0.623E-04 1179.6199 + 128 -263.578958 0.362E-03 0.715363 0.230E-02 0.019288 0.621E-04 1184.8815 + 129 -263.578954 0.360E-03 0.715297 0.229E-02 0.019289 0.616E-04 1187.0948 + 131 -263.578925 0.355E-03 0.715217 0.224E-02 0.019281 0.611E-04 1189.4513 + 132 -263.578940 0.353E-03 0.715317 0.223E-02 0.019283 0.607E-04 1190.9926 + 134 -263.578980 0.348E-03 0.715568 0.221E-02 0.019290 0.601E-04 1197.0985 + 136 -263.578967 0.344E-03 0.715532 0.217E-02 0.019286 0.594E-04 1199.2573 + 137 -263.578960 0.341E-03 0.715482 0.216E-02 0.019285 0.589E-04 1205.5480 + 138 -263.578961 0.339E-03 0.715448 0.214E-02 0.019286 0.585E-04 1207.1848 + 139 -263.578912 0.336E-03 0.715184 0.211E-02 0.019277 0.584E-04 1209.6709 + 141 -263.578966 0.334E-03 0.715510 0.209E-02 0.019287 0.586E-04 1214.4758 + 142 -263.578992 0.332E-03 0.715668 0.209E-02 0.019291 0.583E-04 1216.9644 + 143 -263.578966 0.331E-03 0.715503 0.208E-02 0.019288 0.581E-04 1220.7404 + 145 -263.578944 0.328E-03 0.715297 0.206E-02 0.019285 0.575E-04 1224.2811 + 146 -263.578941 0.326E-03 0.715324 0.204E-02 0.019284 0.573E-04 1226.8674 + 147 -263.578932 0.324E-03 0.715227 0.203E-02 0.019283 0.569E-04 1231.1945 + 148 -263.578985 0.326E-03 0.715507 0.204E-02 0.019294 0.574E-04 1232.2593 + 149 -263.578964 0.325E-03 0.715384 0.203E-02 0.019290 0.571E-04 1234.6038 + 151 -263.578922 0.322E-03 0.715145 0.201E-02 0.019282 0.567E-04 1241.1525 + 152 -263.578934 0.320E-03 0.715262 0.200E-02 0.019283 0.563E-04 1249.2572 + 154 -263.578894 0.317E-03 0.714999 0.198E-02 0.019277 0.558E-04 1252.5946 + 155 -263.578859 0.317E-03 0.714756 0.198E-02 0.019271 0.557E-04 1256.5304 + 156 -263.578914 0.314E-03 0.715139 0.196E-02 0.019279 0.555E-04 1258.7418 + 157 -263.578893 0.313E-03 0.715023 0.195E-02 0.019275 0.553E-04 1268.2079 + 160 -263.578887 0.308E-03 0.715024 0.192E-02 0.019274 0.543E-04 1272.0579 + 162 -263.578960 0.313E-03 0.715573 0.197E-02 0.019284 0.547E-04 1274.5420 + 163 -263.578960 0.311E-03 0.715523 0.196E-02 0.019285 0.544E-04 1276.9550 + 165 -263.578966 0.310E-03 0.715519 0.196E-02 0.019288 0.540E-04 1284.8314 + 167 -263.578943 0.309E-03 0.715271 0.195E-02 0.019286 0.538E-04 1285.9164 + 168 -263.578924 0.308E-03 0.715158 0.195E-02 0.019283 0.536E-04 1288.2469 + 169 -263.578921 0.306E-03 0.715193 0.193E-02 0.019281 0.533E-04 1291.0354 + 170 -263.578939 0.305E-03 0.715323 0.193E-02 0.019283 0.530E-04 1299.0852 + 171 -263.578938 0.303E-03 0.715308 0.192E-02 0.019283 0.527E-04 1301.7479 + 172 -263.578989 0.305E-03 0.715654 0.194E-02 0.019291 0.529E-04 1304.3720 + 174 -263.578974 0.302E-03 0.715604 0.192E-02 0.019287 0.524E-04 1308.9178 + 175 -263.578935 0.303E-03 0.715370 0.192E-02 0.019280 0.525E-04 1311.5992 + 176 -263.578992 0.306E-03 0.715606 0.193E-02 0.019293 0.530E-04 1314.2243 + 177 -263.579028 0.307E-03 0.715856 0.194E-02 0.019298 0.530E-04 1318.6806 + 181 -263.579040 0.303E-03 0.715948 0.192E-02 0.019300 0.521E-04 1323.2875 + 182 -263.579043 0.301E-03 0.715963 0.191E-02 0.019301 0.519E-04 1328.3033 + 185 -263.579018 0.299E-03 0.715756 0.189E-02 0.019298 0.516E-04 1330.7863 + 186 -263.579040 0.298E-03 0.715880 0.188E-02 0.019302 0.515E-04 1335.5234 + 188 -263.579059 0.297E-03 0.716059 0.188E-02 0.019303 0.511E-04 1337.3756 + 189 -263.579068 0.295E-03 0.716084 0.187E-02 0.019306 0.509E-04 1341.0369 + 190 -263.579034 0.296E-03 0.715881 0.187E-02 0.019300 0.509E-04 1342.4009 + 191 -263.578996 0.297E-03 0.715631 0.188E-02 0.019294 0.510E-04 1346.7273 + 192 -263.578972 0.297E-03 0.715425 0.188E-02 0.019292 0.508E-04 1354.0952 + 194 -263.578972 0.294E-03 0.715370 0.186E-02 0.019294 0.504E-04 1363.1109 + 199 -263.578951 0.288E-03 0.715242 0.182E-02 0.019290 0.494E-04 1365.4794 + 201 -263.578961 0.285E-03 0.715293 0.180E-02 0.019293 0.489E-04 1371.4257 + 203 -263.578919 0.284E-03 0.714999 0.180E-02 0.019286 0.487E-04 1373.3034 + 206 -263.578969 0.288E-03 0.715196 0.182E-02 0.019297 0.493E-04 1375.4198 + 207 -263.578975 0.287E-03 0.715236 0.181E-02 0.019299 0.491E-04 1380.7856 + 212 -263.579065 0.284E-03 0.715784 0.179E-02 0.019314 0.487E-04 1382.8783 + 213 -263.579091 0.284E-03 0.715924 0.179E-02 0.019319 0.487E-04 1388.2680 + 215 -263.579068 0.282E-03 0.715801 0.178E-02 0.019315 0.484E-04 1389.4747 + 216 -263.579047 0.281E-03 0.715677 0.177E-02 0.019311 0.483E-04 1394.7829 + 217 -263.579052 0.280E-03 0.715722 0.176E-02 0.019311 0.481E-04 1397.0761 + 218 -263.579058 0.279E-03 0.715737 0.176E-02 0.019313 0.479E-04 1401.2289 + 220 -263.579067 0.277E-03 0.715836 0.174E-02 0.019313 0.476E-04 1405.1251 + 222 -263.579022 0.276E-03 0.715625 0.173E-02 0.019304 0.477E-04 1407.0734 + 224 -263.579048 0.277E-03 0.715802 0.173E-02 0.019308 0.477E-04 1411.0449 + 226 -263.579018 0.276E-03 0.715633 0.173E-02 0.019302 0.475E-04 1414.1385 + 227 -263.579031 0.275E-03 0.715716 0.172E-02 0.019304 0.474E-04 1416.3485 + 228 -263.579023 0.274E-03 0.715664 0.172E-02 0.019304 0.472E-04 1422.0520 + 230 -263.579022 0.273E-03 0.715686 0.171E-02 0.019303 0.469E-04 1425.3264 + 231 -263.579035 0.272E-03 0.715678 0.170E-02 0.019307 0.469E-04 1428.7826 + 232 -263.579019 0.268E-03 0.715521 0.168E-02 0.019306 0.464E-04 1431.7366 + 234 -263.579018 0.267E-03 0.715545 0.167E-02 0.019305 0.461E-04 1436.2096 + 235 -263.579035 0.266E-03 0.715667 0.166E-02 0.019307 0.459E-04 1438.2810 + 237 -263.579050 0.264E-03 0.715799 0.165E-02 0.019309 0.456E-04 1439.5145 + 241 -263.578938 0.268E-03 0.715032 0.169E-02 0.019292 0.460E-04 1443.8546 + 242 -263.578928 0.267E-03 0.714978 0.168E-02 0.019290 0.458E-04 1447.1655 + 245 -263.578941 0.265E-03 0.715126 0.167E-02 0.019290 0.453E-04 1451.2564 + 247 -263.578941 0.263E-03 0.715082 0.166E-02 0.019292 0.450E-04 1454.9930 + 248 -263.578972 0.260E-03 0.715353 0.163E-02 0.019294 0.446E-04 1457.4927 + 250 -263.578978 0.258E-03 0.715387 0.162E-02 0.019296 0.443E-04 1459.8396 + 251 -263.578957 0.258E-03 0.715258 0.162E-02 0.019292 0.443E-04 1461.0040 + 252 -263.578956 0.257E-03 0.715241 0.161E-02 0.019292 0.441E-04 1464.5079 + 254 -263.578962 0.255E-03 0.715291 0.160E-02 0.019293 0.438E-04 1467.1073 + 255 -263.578968 0.254E-03 0.715336 0.160E-02 0.019294 0.436E-04 1471.0174 + 257 -263.578963 0.253E-03 0.715390 0.159E-02 0.019291 0.435E-04 1473.7798 + 258 -263.578967 0.252E-03 0.715384 0.158E-02 0.019293 0.433E-04 1475.6138 + 259 -263.578990 0.252E-03 0.715489 0.158E-02 0.019298 0.434E-04 1479.7818 + 262 -263.578995 0.249E-03 0.715470 0.156E-02 0.019300 0.430E-04 1483.8622 + 263 -263.579024 0.250E-03 0.715650 0.156E-02 0.019305 0.431E-04 1487.3427 + 264 -263.579031 0.249E-03 0.715673 0.156E-02 0.019306 0.430E-04 1489.3464 + 266 -263.579031 0.247E-03 0.715680 0.155E-02 0.019306 0.427E-04 1494.4833 + 268 -263.579061 0.247E-03 0.715851 0.154E-02 0.019311 0.426E-04 1497.7877 + 270 -263.579035 0.247E-03 0.715697 0.154E-02 0.019307 0.426E-04 1503.3593 + 272 -263.578995 0.245E-03 0.715495 0.153E-02 0.019299 0.425E-04 1508.1284 + 276 -263.579007 0.245E-03 0.715552 0.152E-02 0.019301 0.424E-04 1512.1951 + 277 -263.579008 0.244E-03 0.715576 0.152E-02 0.019301 0.422E-04 1516.1171 + 279 -263.579019 0.242E-03 0.715616 0.151E-02 0.019303 0.420E-04 1519.9837 + 281 -263.579023 0.241E-03 0.715638 0.150E-02 0.019304 0.417E-04 1523.5852 + 284 -263.579041 0.238E-03 0.715770 0.147E-02 0.019306 0.415E-04 1526.3644 + 285 -263.579036 0.238E-03 0.715740 0.147E-02 0.019305 0.413E-04 1527.9082 + 287 -263.579059 0.237E-03 0.715919 0.147E-02 0.019308 0.411E-04 1531.1171 + 289 -263.579067 0.238E-03 0.715966 0.147E-02 0.019309 0.413E-04 1535.9012 + 292 -263.579037 0.236E-03 0.715805 0.146E-02 0.019304 0.410E-04 1537.3513 + 293 -263.579047 0.235E-03 0.715870 0.146E-02 0.019305 0.409E-04 1542.6140 + 294 -263.579074 0.236E-03 0.716090 0.147E-02 0.019309 0.409E-04 1544.9045 + 296 -263.579086 0.236E-03 0.716103 0.147E-02 0.019312 0.410E-04 1546.1748 + 297 -263.579092 0.236E-03 0.716151 0.146E-02 0.019313 0.409E-04 1547.2832 + 298 -263.579070 0.236E-03 0.715996 0.147E-02 0.019310 0.408E-04 1553.6126 + 302 -263.579106 0.233E-03 0.716236 0.144E-02 0.019315 0.405E-04 1556.2824 + 303 -263.579103 0.233E-03 0.716210 0.144E-02 0.019315 0.403E-04 1558.6363 + 305 -263.579081 0.232E-03 0.716069 0.143E-02 0.019312 0.401E-04 1561.1145 + 306 -263.579102 0.232E-03 0.716191 0.143E-02 0.019315 0.402E-04 1564.2238 + 307 -263.579116 0.232E-03 0.716284 0.143E-02 0.019317 0.401E-04 1568.2359 + 310 -263.579102 0.230E-03 0.716170 0.143E-02 0.019316 0.399E-04 1572.3448 + 311 -263.579092 0.230E-03 0.716107 0.142E-02 0.019314 0.398E-04 1578.0817 + 314 -263.579095 0.228E-03 0.716097 0.141E-02 0.019315 0.395E-04 1579.8220 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.931536828272392E-002 + ------- + +.. >>>>> [ RES MEM : 5.250023 GB ] [ VIRT MEM : 16.632195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2572.579852 s ] [ CPU TIME: 311811.183875 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.249969 GB ] [ VIRT MEM : 16.632198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2572.650102 s ] [ CPU TIME: 311819.907279 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8704621078547801 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.46370713 +# PT2 -0.11538963 0.00022577 +# rPT2 -0.11320307 0.00022149 +# +# E+PT2 -263.57909676 0.00022577 +# E+rPT2 -263.57691020 0.00022149 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 6.490247879917462E-003 + E = -263.463707130479 + Variance = 0.716116662621103 +/- 1.397677508506671E-003 + PT norm = 0.138979740547764 +/- 1.407564343604542E-004 + PT2 = -0.115389626019439 +/- 2.257701269030997E-004 + rPT2 = -0.113203067087903 +/- 2.214919287280663E-004 + E+PT2 = -263.579096756499 +/- 2.257701269030997E-004 + E+rPT2 = -263.576910197567 +/- 2.214919287280663E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.22383776199 + Vee = 296.469957244425 + Vecp = 0.000000000000000E+000 + T = 263.208129216426 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1226 -263.60306701 + -0.1315 -263.60708396 + -0.1411 -263.60855954 + -0.1538 -263.60752812 + -0.1739 -263.60714833 + -0.2102 -263.60431179 + -0.2611 -263.60298757 + =========== =================== + +* Number of unique alpha determinants 300268 +* Number of unique beta determinants 300344 + +.. >>>>> [ RES MEM : 5.320950 GB ] [ VIRT MEM : 17.499573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2588.507975 s ] [ CPU TIME: 313537.893227 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.920379403978586 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4637071305 0.006490 0.237E-02 + 1 -263.4754616151 0.006799 0.232E-03 + 2 -263.4757092571 0.006868 0.120E-04 + 3 -263.4757467150 0.006956 0.168E-05 + 4 -263.4757518697 0.006987 0.231E-06 + 5 -263.4757525845 0.006986 0.318E-07 + 6 -263.4757526799 0.006983 0.587E-08 + 7 -263.4757526957 0.006982 0.104E-08 + 8 -263.4757526986 0.006981 0.194E-09 + 9 -263.4757526992 0.006981 0.354E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.348286 GB ] [ VIRT MEM : 24.344917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2693.351818 s ] [ CPU TIME: 324933.712113 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.113865 GB ] [ VIRT MEM : 17.298027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2693.803733 s ] [ CPU TIME: 324946.340396 s ] <<<<< .. + +* Energy of state 1 -263.4757526991879 +* S^2 of state 1 0.6980545405500038E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.098175 GB ] [ VIRT MEM : 17.298641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2727.983663 s ] [ CPU TIME: 325315.620974 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.013943 GB ] [ VIRT MEM : 16.810848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2729.574990 s ] [ CPU TIME: 325453.967504 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4757526991879 + +.. >>>>> [ RES MEM : 5.718521 GB ] [ VIRT MEM : 17.568672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2731.561815 s ] [ CPU TIME: 325698.781743 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.719963 GB ] [ VIRT MEM : 17.568672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2731.645043 s ] [ CPU TIME: 325701.132755 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 +* Number of tasks 5922564 +* Number of fragmented tasks 18330 +* Number of threads for PT2 128 +* Memory (Gb) 58.56300031587482 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.579068 0.324E-02 0.657956 0.220E-01 0.016866 0.546E-03 411.1046 + 4 -263.581617 0.357E-02 0.673432 0.226E-01 0.017286 0.594E-03 520.7467 + 5 -263.581971 0.273E-02 0.675991 0.174E-01 0.017329 0.452E-03 618.0216 + 6 -263.582501 0.227E-02 0.682037 0.154E-01 0.017349 0.365E-03 712.5241 + 7 -263.582438 0.190E-02 0.680098 0.131E-01 0.017376 0.306E-03 787.0137 + 8 -263.583447 0.195E-02 0.686244 0.129E-01 0.017548 0.320E-03 886.2547 + 9 -263.582394 0.203E-02 0.680513 0.128E-01 0.017356 0.344E-03 980.3626 + 10 -263.581573 0.199E-02 0.674991 0.127E-01 0.017225 0.334E-03 1003.2282 + 11 -263.581012 0.189E-02 0.671188 0.121E-01 0.017138 0.314E-03 1020.5591 + 12 -263.580210 0.190E-02 0.666192 0.122E-01 0.017006 0.316E-03 1079.9071 + 13 -263.580322 0.175E-02 0.666455 0.112E-01 0.017034 0.292E-03 1121.7773 + 14 -263.580496 0.163E-02 0.667023 0.103E-01 0.017073 0.273E-03 1186.4864 + 15 -263.581190 0.167E-02 0.671271 0.105E-01 0.017189 0.280E-03 1244.2257 + 16 -263.580906 0.159E-02 0.670216 0.989E-02 0.017126 0.269E-03 1252.6699 + 17 -263.580690 0.150E-02 0.669043 0.936E-02 0.017088 0.256E-03 1278.6866 + 18 -263.580768 0.142E-02 0.669245 0.882E-02 0.017110 0.242E-03 1327.8639 + 19 -263.580867 0.135E-02 0.669547 0.835E-02 0.017136 0.230E-03 1401.6754 + 20 -263.581080 0.129E-02 0.670415 0.797E-02 0.017179 0.223E-03 1482.8927 + 21 -263.580909 0.124E-02 0.669339 0.765E-02 0.017152 0.213E-03 1484.1728 + 22 -263.580654 0.121E-02 0.667500 0.744E-02 0.017114 0.207E-03 1511.7255 + 23 -263.580451 0.117E-02 0.666166 0.723E-02 0.017082 0.200E-03 1539.7741 + 24 -263.580751 0.116E-02 0.668183 0.723E-02 0.017130 0.198E-03 1575.2378 + 25 -263.580958 0.113E-02 0.669106 0.699E-02 0.017172 0.195E-03 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0.231E-03 0.669507 0.142E-02 0.017179 0.397E-04 4671.1417 + 415 -263.581053 0.231E-03 0.669436 0.141E-02 0.017176 0.397E-04 4673.6612 + 417 -263.581070 0.230E-03 0.669524 0.141E-02 0.017179 0.396E-04 4678.0228 + 418 -263.581068 0.230E-03 0.669546 0.141E-02 0.017178 0.395E-04 4682.0839 + 421 -263.581081 0.229E-03 0.669656 0.140E-02 0.017180 0.394E-04 4694.5100 + 422 -263.581098 0.229E-03 0.669739 0.140E-02 0.017183 0.395E-04 4699.1057 + 423 -263.581106 0.229E-03 0.669779 0.140E-02 0.017185 0.394E-04 4701.0720 + 424 -263.581101 0.228E-03 0.669759 0.139E-02 0.017183 0.394E-04 4706.7780 + 425 -263.581087 0.228E-03 0.669676 0.139E-02 0.017181 0.393E-04 4709.8034 + 430 -263.581087 0.227E-03 0.669633 0.138E-02 0.017183 0.392E-04 4721.6860 + 432 -263.581061 0.227E-03 0.669489 0.138E-02 0.017178 0.392E-04 4729.3839 + 433 -263.581083 0.227E-03 0.669616 0.138E-02 0.017182 0.393E-04 4733.9135 + 436 -263.581067 0.226E-03 0.669519 0.138E-02 0.017179 0.391E-04 4737.1667 + 439 -263.581046 0.226E-03 0.669400 0.138E-02 0.017175 0.390E-04 4748.0222 + 440 -263.581060 0.226E-03 0.669498 0.138E-02 0.017177 0.390E-04 4752.6908 + 441 -263.581047 0.226E-03 0.669422 0.137E-02 0.017175 0.390E-04 4756.6734 + 442 -263.581044 0.225E-03 0.669398 0.137E-02 0.017174 0.389E-04 4761.1747 + 444 -263.581050 0.224E-03 0.669393 0.137E-02 0.017177 0.386E-04 4763.8772 + 448 -263.581053 0.222E-03 0.669388 0.135E-02 0.017178 0.383E-04 4775.9327 + 450 -263.581033 0.221E-03 0.669271 0.135E-02 0.017174 0.382E-04 4777.2891 + 452 -263.581013 0.221E-03 0.669160 0.135E-02 0.017171 0.381E-04 4782.9770 + 454 -263.580992 0.221E-03 0.669014 0.135E-02 0.017168 0.381E-04 4792.3527 + 457 -263.580973 0.220E-03 0.668908 0.134E-02 0.017164 0.380E-04 4803.3037 + 459 -263.580983 0.220E-03 0.668965 0.134E-02 0.017166 0.381E-04 4804.5126 + 460 -263.580977 0.220E-03 0.668912 0.134E-02 0.017165 0.380E-04 4806.7090 + 462 -263.580964 0.220E-03 0.668816 0.134E-02 0.017163 0.379E-04 4810.9677 + 463 -263.580971 0.219E-03 0.668847 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0.017167 0.373E-04 4887.9548 + 491 -263.581018 0.216E-03 0.669207 0.131E-02 0.017171 0.374E-04 4894.5411 + 492 -263.581002 0.216E-03 0.669119 0.131E-02 0.017168 0.374E-04 4900.6944 + 493 -263.581007 0.216E-03 0.669151 0.131E-02 0.017169 0.373E-04 4904.0282 + 496 -263.581020 0.214E-03 0.669202 0.130E-02 0.017172 0.369E-04 4912.3310 + 497 -263.581029 0.214E-03 0.669242 0.130E-02 0.017174 0.369E-04 4916.6186 + 499 -263.581030 0.213E-03 0.669235 0.129E-02 0.017174 0.368E-04 4921.3478 + 504 -263.581078 0.212E-03 0.669499 0.129E-02 0.017183 0.366E-04 4925.1150 + 506 -263.581066 0.211E-03 0.669428 0.128E-02 0.017181 0.365E-04 4927.2705 + 507 -263.581065 0.211E-03 0.669419 0.128E-02 0.017181 0.365E-04 4931.8558 + 513 -263.581076 0.209E-03 0.669448 0.127E-02 0.017183 0.362E-04 4939.9996 + 514 -263.581066 0.209E-03 0.669379 0.127E-02 0.017182 0.362E-04 4950.4004 + 519 -263.581094 0.208E-03 0.669513 0.126E-02 0.017188 0.361E-04 4953.2495 + 525 -263.581125 0.207E-03 0.669740 0.126E-02 0.017192 0.358E-04 4954.5674 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.719353496222339E-002 + ------- + +.. >>>>> [ RES MEM : 6.465542 GB ] [ VIRT MEM : 18.092186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7708.612552 s ] [ CPU TIME: 959081.503276 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.543472 GB ] [ VIRT MEM : 18.178131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7708.728090 s ] [ CPU TIME: 959081.618678 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8817820147767913 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.47575270 +# PT2 -0.10538051 0.00020702 +# rPT2 -0.10359927 0.00020352 +# +# E+PT2 -263.58113321 0.00020702 +# E+rPT2 -263.57935197 0.00020352 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 6.980545405500038E-003 + E = -263.475752699188 + Variance = 0.669784591684970 +/- 1.258109396187313E-003 + PT norm = 0.131124120444041 +/- 1.363552855688839E-004 + PT2 = -0.105380507917932 +/- 2.070187103378588E-004 + rPT2 = -0.103599270242949 +/- 2.035194908563267E-004 + E+PT2 = -263.581133207106 +/- 2.070187103378588E-004 + E+rPT2 = -263.579351969431 +/- 2.035194908563267E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.23687064894 + Vee = 296.445730360537 + Vecp = 0.000000000000000E+000 + T = 263.233343418555 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1132 -263.60569215 + -0.1226 -263.60446954 + -0.1315 -263.60620403 + -0.1411 -263.60739070 + -0.1538 -263.60703738 + -0.1739 -263.60691746 + -0.2102 -263.60467991 + =========== =================== + +* Number of unique alpha determinants 498293 +* Number of unique beta determinants 498306 + +.. >>>>> [ RES MEM : 8.131989 GB ] [ VIRT MEM : 21.009777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7771.945240 s ] [ CPU TIME: 965566.362478 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.30321888253093 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4757526992 0.006981 0.238E-02 + 1 -263.4881187903 0.007135 0.230E-03 + 2 -263.4883687318 0.007163 0.121E-04 + 3 -263.4884068695 0.007227 0.181E-05 + 4 -263.4884126047 0.007245 0.305E-06 + 5 -263.4884135417 0.007237 0.505E-07 + 6 -263.4884137044 0.007231 0.119E-07 + 7 -263.4884137408 0.007228 0.294E-08 + 8 -263.4884137496 0.007226 0.644E-09 + 9 -263.4884137516 0.007225 0.136E-09 + 10 -263.4884137520 0.007225 0.253E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.335949 GB ] [ VIRT MEM : 34.324398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8197.967411 s ] [ CPU TIME: 1011886.568727 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.320267 GB ] [ VIRT MEM : 20.144691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8199.019178 s ] [ CPU TIME: 1011892.669050 s ] <<<<< .. + +* Energy of state 1 -263.4884137519641 +* S^2 of state 1 0.7224835443099877E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.312332 GB ] [ VIRT MEM : 20.144691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8265.933400 s ] [ CPU TIME: 1012490.368211 s ] <<<<< .. + +* Number of generators 10485754 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.318123 GB ] [ VIRT MEM : 19.582138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8269.396556 s ] [ CPU TIME: 1012712.519364 s ] <<<<< .. + +* Number of selectors 10485754 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4884137519641 + +.. >>>>> [ RES MEM : 8.971088 GB ] [ VIRT MEM : 21.355595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8274.155956 s ] [ CPU TIME: 1013211.989751 s ] <<<<< .. + +* Number of generators 10485754 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.971088 GB ] [ VIRT MEM : 21.355595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8274.383492 s ] [ CPU TIME: 1013212.217107 s ] <<<<< .. + +* Number of selectors 10485754 +* pt2_n_tasks_max 870 +* Number of tasks 11492765 +* Number of fragmented tasks 18574 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755951248109 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.587337 0.188E-02 0.644382 0.653E-02 0.015724 0.445E-03 827.8974 + 4 -263.588145 0.154E-02 0.648444 0.634E-02 0.015884 0.344E-03 1023.2780 + 5 -263.587539 0.133E-02 0.647520 0.487E-02 0.015729 0.308E-03 1221.8444 + 6 -263.587012 0.120E-02 0.643530 0.574E-02 0.015654 0.260E-03 1427.6424 + 7 -263.586606 0.109E-02 0.639986 0.606E-02 0.015611 0.222E-03 1575.2186 + 8 -263.584395 0.248E-02 0.624829 0.165E-01 0.015277 0.395E-03 1762.1919 + 9 -263.584665 0.219E-02 0.627738 0.148E-01 0.015288 0.347E-03 1952.4167 + 10 -263.583999 0.207E-02 0.624120 0.138E-01 0.015164 0.334E-03 1988.2714 + 11 -263.584840 0.206E-02 0.628672 0.133E-01 0.015320 0.341E-03 2035.2102 + 12 -263.584631 0.189E-02 0.626747 0.122E-01 0.015300 0.311E-03 2149.5157 + 13 -263.584688 0.173E-02 0.625889 0.113E-01 0.015342 0.289E-03 2221.4665 + 14 -263.584428 0.162E-02 0.623954 0.106E-01 0.015305 0.270E-03 2359.8992 + 15 -263.584182 0.153E-02 0.622250 0.999E-02 0.015267 0.254E-03 2480.0571 + 16 -263.584181 0.143E-02 0.622883 0.937E-02 0.015250 0.238E-03 2487.0933 + 17 -263.584071 0.135E-02 0.622306 0.881E-02 0.015226 0.224E-03 2541.0414 + 18 -263.584712 0.143E-02 0.626289 0.923E-02 0.015333 0.237E-03 2650.2374 + 19 -263.584412 0.138E-02 0.624735 0.882E-02 0.015275 0.231E-03 2803.1394 + 20 -263.584398 0.130E-02 0.624304 0.838E-02 0.015279 0.219E-03 2940.0334 + 21 -263.584535 0.125E-02 0.625519 0.806E-02 0.015293 0.209E-03 2967.3704 + 22 -263.584395 0.120E-02 0.625228 0.772E-02 0.015256 0.202E-03 3043.9418 + 23 -263.584381 0.114E-02 0.625256 0.737E-02 0.015250 0.193E-03 3100.5535 + 24 -263.584100 0.113E-02 0.623489 0.727E-02 0.015204 0.190E-03 3165.4958 + 25 -263.583703 0.116E-02 0.621079 0.738E-02 0.015138 0.194E-03 3199.9731 + 26 -263.583563 0.112E-02 0.620281 0.713E-02 0.015114 0.188E-03 3226.5194 + 27 -263.583310 0.111E-02 0.618414 0.712E-02 0.015080 0.184E-03 3362.7626 + 28 -263.583497 0.108E-02 0.619078 0.689E-02 0.015123 0.183E-03 3493.5054 + 29 -263.583531 0.104E-02 0.619400 0.665E-02 0.015126 0.176E-03 3607.9950 + 30 -263.583615 0.101E-02 0.619896 0.644E-02 0.015143 0.171E-03 3736.8290 + 31 -263.583602 0.979E-03 0.619802 0.623E-02 0.015141 0.166E-03 3768.6997 + 32 -263.583577 0.948E-03 0.619575 0.603E-02 0.015138 0.160E-03 3875.7381 + 33 -263.583530 0.919E-03 0.619210 0.584E-02 0.015133 0.156E-03 3925.2376 + 34 -263.583381 0.904E-03 0.618406 0.572E-02 0.015105 0.153E-03 4056.2326 + 35 -263.583211 0.894E-03 0.617405 0.565E-02 0.015075 0.152E-03 4087.1829 + 36 -263.583186 0.869E-03 0.617374 0.551E-02 0.015069 0.147E-03 4117.2388 + 37 -263.583249 0.848E-03 0.617762 0.537E-02 0.015079 0.144E-03 4144.8854 + 38 -263.583074 0.844E-03 0.616875 0.530E-02 0.015046 0.144E-03 4171.4246 + 39 -263.583006 0.824E-03 0.616465 0.518E-02 0.015035 0.141E-03 4225.6817 + 40 -263.582947 0.804E-03 0.616037 0.504E-02 0.015027 0.137E-03 4267.0080 + 41 -263.582887 0.786E-03 0.615891 0.492E-02 0.015012 0.134E-03 4373.9588 + 42 -263.582823 0.770E-03 0.615472 0.482E-02 0.015002 0.132E-03 4481.3374 + 43 -263.582686 0.762E-03 0.614541 0.479E-02 0.014981 0.130E-03 4594.1576 + 44 -263.582776 0.749E-03 0.615370 0.475E-02 0.014990 0.127E-03 4614.8394 + 45 -263.582735 0.734E-03 0.615217 0.465E-02 0.014981 0.124E-03 4654.3718 + 46 -263.582812 0.722E-03 0.615783 0.459E-02 0.014991 0.122E-03 4674.0222 + 47 -263.582946 0.719E-03 0.616876 0.462E-02 0.015007 0.121E-03 4774.5949 + 48 -263.582783 0.723E-03 0.615635 0.468E-02 0.014986 0.120E-03 4795.4366 + 49 -263.582774 0.708E-03 0.615574 0.458E-02 0.014985 0.118E-03 4842.7190 + 50 -263.582684 0.699E-03 0.615073 0.451E-02 0.014968 0.116E-03 4895.7007 + 51 -263.582614 0.690E-03 0.614640 0.445E-02 0.014957 0.115E-03 4944.9322 + 52 -263.582613 0.677E-03 0.614663 0.437E-02 0.014956 0.113E-03 4977.0276 + 53 -263.582643 0.664E-03 0.614829 0.429E-02 0.014961 0.110E-03 4992.6194 + 54 -263.582653 0.652E-03 0.614862 0.421E-02 0.014963 0.108E-03 5024.1878 + 55 -263.582667 0.640E-03 0.614957 0.413E-02 0.014965 0.106E-03 5060.9982 + 56 -263.582625 0.632E-03 0.614699 0.406E-02 0.014958 0.105E-03 5080.6762 + 57 -263.582554 0.624E-03 0.614237 0.402E-02 0.014947 0.104E-03 5082.7313 + 58 -263.582461 0.621E-03 0.613585 0.400E-02 0.014933 0.103E-03 5156.4743 + 59 -263.582431 0.611E-03 0.613442 0.394E-02 0.014928 0.102E-03 5158.1140 + 60 -263.582395 0.602E-03 0.613059 0.389E-02 0.014926 0.999E-04 5187.8654 + 61 -263.582236 0.610E-03 0.612080 0.395E-02 0.014900 0.101E-03 5220.4469 + 62 -263.582223 0.600E-03 0.611942 0.389E-02 0.014899 0.990E-04 5243.9116 + 63 -263.582196 0.591E-03 0.611894 0.383E-02 0.014891 0.977E-04 5297.9067 + 64 -263.582135 0.585E-03 0.611451 0.380E-02 0.014883 0.966E-04 5313.1925 + 65 -263.582224 0.583E-03 0.611851 0.376E-02 0.014901 0.968E-04 5335.0477 + 66 -263.582211 0.574E-03 0.611779 0.370E-02 0.014898 0.953E-04 5339.2690 + 67 -263.582225 0.566E-03 0.611791 0.365E-02 0.014903 0.940E-04 5367.4243 + 68 -263.582197 0.558E-03 0.611605 0.360E-02 0.014898 0.927E-04 5405.3426 + 69 -263.582283 0.556E-03 0.612101 0.358E-02 0.014912 0.922E-04 5425.6114 + 70 -263.582270 0.548E-03 0.611964 0.353E-02 0.014912 0.909E-04 5440.3080 + 71 -263.582285 0.540E-03 0.612108 0.348E-02 0.014913 0.896E-04 5488.5250 + 72 -263.582259 0.533E-03 0.611834 0.344E-02 0.014911 0.883E-04 5500.2040 + 73 -263.582325 0.530E-03 0.612262 0.342E-02 0.014921 0.877E-04 5524.1768 + 74 -263.582436 0.535E-03 0.613050 0.347E-02 0.014937 0.880E-04 5582.3500 + 75 -263.582327 0.539E-03 0.612240 0.352E-02 0.014923 0.881E-04 5604.3792 + 76 -263.582392 0.535E-03 0.612648 0.347E-02 0.014933 0.877E-04 5623.6357 + 77 -263.582390 0.528E-03 0.612538 0.343E-02 0.014935 0.866E-04 5667.6221 + 78 -263.582369 0.521E-03 0.612376 0.339E-02 0.014933 0.855E-04 5704.9849 + 79 -263.582360 0.515E-03 0.612344 0.335E-02 0.014931 0.844E-04 5707.1112 + 80 -263.582374 0.508E-03 0.612455 0.331E-02 0.014932 0.834E-04 5763.5208 + 81 -263.582303 0.507E-03 0.611949 0.330E-02 0.014922 0.830E-04 5774.1271 + 82 -263.582252 0.503E-03 0.611646 0.327E-02 0.014914 0.824E-04 5823.1341 + 83 -263.582271 0.497E-03 0.612055 0.326E-02 0.014910 0.815E-04 5826.2641 + 84 -263.582356 0.499E-03 0.612669 0.328E-02 0.014923 0.814E-04 5866.2821 + 85 -263.582371 0.493E-03 0.612684 0.324E-02 0.014927 0.805E-04 5896.1188 + 86 -263.582472 0.498E-03 0.613360 0.327E-02 0.014942 0.811E-04 5914.6671 + 87 -263.582358 0.505E-03 0.612633 0.331E-02 0.014924 0.823E-04 5966.0769 + 89 -263.582410 0.495E-03 0.612916 0.325E-02 0.014934 0.808E-04 6006.1517 + 90 -263.582342 0.495E-03 0.612384 0.325E-02 0.014925 0.804E-04 6013.4562 + 91 -263.582275 0.493E-03 0.612099 0.323E-02 0.014911 0.802E-04 6054.7155 + 92 -263.582158 0.501E-03 0.611346 0.329E-02 0.014893 0.814E-04 6079.7252 + 93 -263.582209 0.498E-03 0.611783 0.328E-02 0.014899 0.807E-04 6106.9355 + 94 -263.582300 0.502E-03 0.612321 0.329E-02 0.014915 0.814E-04 6122.2094 + 95 -263.582350 0.499E-03 0.612560 0.326E-02 0.014925 0.812E-04 6145.8439 + 96 -263.582376 0.494E-03 0.612870 0.324E-02 0.014925 0.803E-04 6184.6878 + 97 -263.582434 0.493E-03 0.613261 0.323E-02 0.014934 0.799E-04 6207.6026 + 98 -263.582464 0.488E-03 0.613569 0.321E-02 0.014936 0.792E-04 6224.6753 + 99 -263.582350 0.497E-03 0.612822 0.329E-02 0.014918 0.801E-04 6228.2884 + 100 -263.582362 0.492E-03 0.612793 0.326E-02 0.014922 0.795E-04 6261.2321 + 101 -263.582382 0.488E-03 0.612835 0.322E-02 0.014928 0.789E-04 6272.4431 + 103 -263.582400 0.479E-03 0.612940 0.316E-02 0.014931 0.775E-04 6293.2361 + 104 -263.582403 0.474E-03 0.612981 0.313E-02 0.014931 0.767E-04 6327.5066 + 105 -263.582491 0.478E-03 0.613567 0.316E-02 0.014944 0.771E-04 6359.1944 + 106 -263.582448 0.475E-03 0.613257 0.314E-02 0.014938 0.767E-04 6362.1444 + 108 -263.582325 0.482E-03 0.612415 0.320E-02 0.014919 0.773E-04 6372.0540 + 109 -263.582432 0.490E-03 0.613105 0.325E-02 0.014936 0.785E-04 6376.7215 + 110 -263.582485 0.488E-03 0.613507 0.324E-02 0.014944 0.781E-04 6392.3692 + 111 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0.436E-03 0.611925 0.287E-02 0.014909 0.706E-04 6730.7141 + 129 -263.582211 0.435E-03 0.611671 0.286E-02 0.014901 0.706E-04 6744.3555 + 131 -263.582187 0.429E-03 0.611428 0.282E-02 0.014899 0.696E-04 6764.5905 + 132 -263.582179 0.426E-03 0.611341 0.280E-02 0.014898 0.690E-04 6776.5406 + 133 -263.582177 0.423E-03 0.611288 0.278E-02 0.014899 0.685E-04 6780.9196 + 134 -263.582173 0.420E-03 0.611217 0.276E-02 0.014900 0.680E-04 6795.8820 + 135 -263.582243 0.422E-03 0.611585 0.277E-02 0.014913 0.688E-04 6814.2873 + 136 -263.582264 0.420E-03 0.611730 0.275E-02 0.014916 0.683E-04 6832.7312 + 137 -263.582275 0.417E-03 0.611835 0.273E-02 0.014917 0.678E-04 6864.4924 + 138 -263.582270 0.414E-03 0.611772 0.271E-02 0.014916 0.674E-04 6884.2283 + 140 -263.582270 0.407E-03 0.611726 0.267E-02 0.014917 0.663E-04 6894.8414 + 141 -263.582275 0.404E-03 0.611773 0.265E-02 0.014917 0.659E-04 6914.0150 + 142 -263.582313 0.403E-03 0.611977 0.264E-02 0.014925 0.658E-04 6934.6940 + 143 -263.582237 0.408E-03 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0.617947 0.124E-02 0.015070 0.334E-04 11584.8233 + 687 -263.583233 0.198E-03 0.617966 0.124E-02 0.015071 0.334E-04 11605.2414 + 690 -263.583227 0.198E-03 0.617924 0.124E-02 0.015070 0.333E-04 11614.5355 + 692 -263.583218 0.197E-03 0.617855 0.123E-02 0.015069 0.332E-04 11616.5174 + 694 -263.583215 0.197E-03 0.617815 0.123E-02 0.015069 0.331E-04 11629.9538 + 700 -263.583202 0.195E-03 0.617769 0.122E-02 0.015066 0.329E-04 11635.0876 + 701 -263.583201 0.195E-03 0.617761 0.122E-02 0.015066 0.328E-04 11657.8903 + 704 -263.583196 0.194E-03 0.617720 0.121E-02 0.015065 0.327E-04 11668.3686 + 707 -263.583181 0.194E-03 0.617658 0.121E-02 0.015062 0.327E-04 11679.6320 + 710 -263.583176 0.194E-03 0.617617 0.121E-02 0.015061 0.325E-04 11681.5997 + 711 -263.583175 0.193E-03 0.617609 0.121E-02 0.015061 0.325E-04 11708.3795 + 713 -263.583175 0.193E-03 0.617606 0.120E-02 0.015061 0.324E-04 11713.4657 + 714 -263.583189 0.193E-03 0.617691 0.121E-02 0.015064 0.324E-04 11717.3902 + 717 -263.583163 0.193E-03 0.617547 0.120E-02 0.015059 0.324E-04 11724.8655 + 718 -263.583147 0.193E-03 0.617437 0.121E-02 0.015057 0.325E-04 11728.6088 + 719 -263.583156 0.193E-03 0.617486 0.121E-02 0.015058 0.325E-04 11729.7864 + 720 -263.583165 0.193E-03 0.617551 0.121E-02 0.015059 0.324E-04 11751.8621 + 722 -263.583152 0.193E-03 0.617469 0.121E-02 0.015057 0.324E-04 11759.5207 + 724 -263.583149 0.192E-03 0.617444 0.120E-02 0.015057 0.323E-04 11761.8237 + 725 -263.583146 0.192E-03 0.617423 0.120E-02 0.015057 0.323E-04 11770.7544 + 728 -263.583163 0.192E-03 0.617496 0.120E-02 0.015060 0.324E-04 11774.3526 + 729 -263.583157 0.192E-03 0.617469 0.120E-02 0.015059 0.324E-04 11775.4539 + 731 -263.583169 0.192E-03 0.617553 0.120E-02 0.015061 0.323E-04 11777.6373 + 735 -263.583160 0.191E-03 0.617500 0.119E-02 0.015059 0.322E-04 11782.5980 + 737 -263.583187 0.192E-03 0.617661 0.120E-02 0.015064 0.323E-04 11800.3592 + 738 -263.583190 0.192E-03 0.617675 0.120E-02 0.015064 0.323E-04 11805.0934 + 739 -263.583186 0.192E-03 0.617640 0.119E-02 0.015064 0.322E-04 11807.4393 + 740 -263.583194 0.192E-03 0.617683 0.119E-02 0.015065 0.322E-04 11810.6523 + 741 -263.583185 0.191E-03 0.617623 0.119E-02 0.015064 0.322E-04 11824.1724 + 742 -263.583178 0.191E-03 0.617568 0.119E-02 0.015063 0.322E-04 11827.1607 + 745 -263.583163 0.191E-03 0.617436 0.119E-02 0.015061 0.322E-04 11830.8900 + 746 -263.583154 0.191E-03 0.617377 0.119E-02 0.015060 0.322E-04 11854.5200 + 747 -263.583168 0.191E-03 0.617473 0.119E-02 0.015062 0.322E-04 11859.4781 + 748 -263.583179 0.192E-03 0.617538 0.119E-02 0.015063 0.322E-04 11876.7016 + 760 -263.583164 0.189E-03 0.617470 0.118E-02 0.015061 0.318E-04 11900.2201 + 761 -263.583163 0.189E-03 0.617458 0.118E-02 0.015061 0.318E-04 11920.8925 + 767 -263.583200 0.189E-03 0.617693 0.118E-02 0.015066 0.317E-04 11922.9945 + 770 -263.583190 0.188E-03 0.617633 0.117E-02 0.015065 0.316E-04 11925.2295 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.506551152178304E-002 + ------- + +.. >>>>> [ RES MEM : 9.684677 GB ] [ VIRT MEM : 21.925167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20238.522792 s ] [ CPU TIME: 2534163.048777 s ] <<<<< .. + +* Number of generators 10485754 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.485458 GB ] [ VIRT MEM : 21.725903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20238.791857 s ] [ CPU TIME: 2534163.317707 s ] <<<<< .. + +* Number of selectors 10485754 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8937439768255545 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.48841375 +# PT2 -0.09478224 0.00018810 +# rPT2 -0.09337549 0.00018530 +# +# E+PT2 -263.58319599 0.00018810 +# E+rPT2 -263.58178924 0.00018530 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 7.224835443099877E-003 + E = -263.488413751964 + Variance = 0.617682900029141 +/- 1.174175802609922E-003 + PT norm = 0.122741645425597 +/- 1.287840657537282E-004 + PT2 = -9.478223617810075E-002 +/- 1.880961028363417E-004 + rPT2 = -9.337548670726042E-002 +/- 1.853043973037254E-004 + E+PT2 = -263.583195988142 +/- 1.880961028363417E-004 + E+rPT2 = -263.581789238671 +/- 1.853043973037254E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.25167324976 + Vee = 296.421419318516 + Vecp = 0.000000000000000E+000 + T = 263.259796008625 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1036 -263.60404922 + -0.1132 -263.60478411 + -0.1226 -263.60443811 + -0.1315 -263.60549944 + -0.1411 -263.60645157 + -0.1538 -263.60643894 + -0.1739 -263.60652148 + =========== =================== + +* Number of unique alpha determinants 838133 +* Number of unique beta determinants 837828 + +.. >>>>> [ RES MEM : 12.591267 GB ] [ VIRT MEM : 26.844215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20443.712335 s ] [ CPU TIME: 2555327.052381 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.77444838732481 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4884137520 0.007225 0.237E-02 + 1 -263.5012905691 0.007091 0.228E-03 + 2 -263.5015466986 0.007096 0.126E-04 + 3 -263.5015857437 0.007155 0.207E-05 + 4 -263.5015925368 0.007173 0.441E-06 + 5 -263.5015938878 0.007162 0.802E-07 + 6 -263.5015941678 0.007155 0.201E-07 + 7 -263.5015942317 0.007153 0.413E-08 + 8 -263.5015942446 0.007153 0.887E-09 + 9 -263.5015942473 0.007152 0.201E-09 + 10 -263.5015942479 0.007152 0.435E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.489693 GB ] [ VIRT MEM : 55.031731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22057.836748 s ] [ CPU TIME: 2727483.611340 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.458385 GB ] [ VIRT MEM : 26.672337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22059.671947 s ] [ CPU TIME: 2727485.439944 s ] <<<<< .. + +* Energy of state 1 -263.5015942478897 +* S^2 of state 1 0.7151586909001475E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.450546 GB ] [ VIRT MEM : 26.672337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22187.624451 s ] [ CPU TIME: 2728525.683965 s ] <<<<< .. + +* Number of generators 20971493 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.348335 GB ] [ VIRT MEM : 25.603577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22194.434724 s ] [ CPU TIME: 2728877.902929 s ] <<<<< .. + +* Number of selectors 20971493 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5015942478897 + +.. >>>>> [ RES MEM : 15.526825 GB ] [ VIRT MEM : 28.947163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22203.354034 s ] [ CPU TIME: 2729669.096788 s ] <<<<< .. + +* Number of generators 20971493 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.526825 GB ] [ VIRT MEM : 28.947163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22203.821234 s ] [ CPU TIME: 2729669.563413 s ] <<<<< .. + +* Number of selectors 20971493 +* pt2_n_tasks_max 870 +* Number of tasks 21982870 +* Number of fragmented tasks 18790 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091816227883 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.589410 0.456E-02 0.580441 0.271E-01 0.013738 0.799E-03 1606.5549 + 4 -263.586190 0.467E-02 0.561009 0.280E-01 0.013194 0.801E-03 1992.6175 + 5 -263.585803 0.356E-02 0.558305 0.214E-01 0.013142 0.608E-03 2387.2443 + 6 -263.587363 0.330E-02 0.569574 0.209E-01 0.013360 0.541E-03 2772.2095 + 7 -263.586329 0.297E-02 0.563284 0.187E-01 0.013189 0.487E-03 3076.7526 + 8 -263.584921 0.294E-02 0.554135 0.187E-01 0.012971 0.477E-03 3441.8465 + 9 -263.584414 0.264E-02 0.550930 0.167E-01 0.012891 0.426E-03 3791.9037 + 10 -263.585347 0.254E-02 0.557793 0.165E-01 0.013019 0.403E-03 3904.5536 + 11 -263.585286 0.229E-02 0.556989 0.149E-01 0.013024 0.363E-03 3951.3213 + 12 -263.585690 0.213E-02 0.559578 0.138E-01 0.013088 0.337E-03 4203.0155 + 13 -263.585119 0.204E-02 0.556850 0.130E-01 0.012977 0.330E-03 4316.6095 + 14 -263.585023 0.189E-02 0.555915 0.120E-01 0.012969 0.305E-03 4564.6572 + 15 -263.584756 0.178E-02 0.554848 0.113E-01 0.012910 0.290E-03 4803.7482 + 16 -263.585105 0.170E-02 0.557118 0.108E-01 0.012965 0.277E-03 4817.5248 + 17 -263.585507 0.164E-02 0.559404 0.104E-01 0.013036 0.270E-03 4893.9686 + 18 -263.585495 0.155E-02 0.559515 0.977E-02 0.013029 0.254E-03 5094.0594 + 19 -263.585424 0.147E-02 0.558823 0.926E-02 0.013023 0.240E-03 5382.8245 + 20 -263.585224 0.140E-02 0.557369 0.890E-02 0.012994 0.230E-03 5674.4852 + 21 -263.585052 0.135E-02 0.556244 0.853E-02 0.012966 0.220E-03 5706.0987 + 22 -263.585547 0.138E-02 0.559352 0.874E-02 0.013048 0.226E-03 5837.6640 + 23 -263.585614 0.132E-02 0.559945 0.836E-02 0.013058 0.216E-03 5938.2306 + 24 -263.586083 0.135E-02 0.562723 0.847E-02 0.013137 0.222E-03 6073.1061 + 25 -263.585641 0.137E-02 0.559794 0.864E-02 0.013068 0.224E-03 6137.7730 + 26 -263.585370 0.134E-02 0.558567 0.839E-02 0.013014 0.222E-03 6179.6083 + 27 -263.585265 0.130E-02 0.557770 0.811E-02 0.013000 0.214E-03 6452.4196 + 28 -263.585155 0.125E-02 0.557321 0.782E-02 0.012977 0.208E-03 6711.9383 + 29 -263.585009 0.122E-02 0.556775 0.757E-02 0.012945 0.203E-03 6931.0213 + 30 -263.585092 0.118E-02 0.557207 0.733E-02 0.012959 0.196E-03 7143.4233 + 31 -263.585053 0.114E-02 0.557185 0.708E-02 0.012948 0.190E-03 7207.6124 + 32 -263.584893 0.112E-02 0.556533 0.689E-02 0.012915 0.187E-03 7394.6629 + 33 -263.585061 0.109E-02 0.557752 0.679E-02 0.012941 0.183E-03 7472.3704 + 34 -263.585403 0.112E-02 0.559955 0.695E-02 0.012994 0.185E-03 7724.6522 + 35 -263.585624 0.111E-02 0.561055 0.684E-02 0.013037 0.185E-03 7803.6870 + 36 -263.585588 0.107E-02 0.561001 0.665E-02 0.013027 0.180E-03 7877.0147 + 37 -263.585608 0.105E-02 0.561225 0.647E-02 0.013029 0.175E-03 7925.6604 + 38 -263.585529 0.102E-02 0.560546 0.633E-02 0.013020 0.171E-03 7979.7922 + 39 -263.585830 0.104E-02 0.562279 0.639E-02 0.013072 0.175E-03 8066.4909 + 40 -263.585836 0.101E-02 0.562582 0.624E-02 0.013068 0.170E-03 8152.9292 + 41 -263.585871 0.988E-03 0.563021 0.610E-02 0.013068 0.166E-03 8361.9654 + 42 -263.586000 0.973E-03 0.563915 0.602E-02 0.013087 0.163E-03 8555.6784 + 43 -263.586285 0.993E-03 0.565872 0.621E-02 0.013129 0.165E-03 8762.5485 + 44 -263.586035 0.100E-02 0.564367 0.624E-02 0.013088 0.166E-03 8804.4051 + 45 -263.585898 0.987E-03 0.563618 0.615E-02 0.013062 0.164E-03 8873.4126 + 46 -263.585851 0.967E-03 0.563469 0.601E-02 0.013052 0.161E-03 8916.8261 + 47 -263.585886 0.947E-03 0.563850 0.590E-02 0.013053 0.158E-03 9100.1599 + 48 -263.586073 0.946E-03 0.565069 0.590E-02 0.013082 0.157E-03 9142.7397 + 49 -263.586028 0.927E-03 0.564750 0.579E-02 0.013076 0.154E-03 9207.6755 + 50 -263.585872 0.922E-03 0.563799 0.576E-02 0.013050 0.153E-03 9314.5567 + 51 -263.585833 0.905E-03 0.563604 0.564E-02 0.013042 0.150E-03 9395.6806 + 52 -263.585871 0.888E-03 0.563959 0.555E-02 0.013047 0.148E-03 9456.7779 + 53 -263.585712 0.886E-03 0.563014 0.552E-02 0.013020 0.147E-03 9483.5016 + 54 -263.585780 0.872E-03 0.563285 0.542E-02 0.013034 0.145E-03 9572.7917 + 55 -263.585666 0.862E-03 0.562433 0.538E-02 0.013019 0.143E-03 9610.8915 + 56 -263.585619 0.848E-03 0.561924 0.531E-02 0.013016 0.141E-03 9652.5876 + 57 -263.585617 0.833E-03 0.562014 0.521E-02 0.013014 0.138E-03 9665.4881 + 58 -263.585699 0.823E-03 0.562513 0.515E-02 0.013027 0.137E-03 9801.0042 + 59 -263.585535 0.825E-03 0.561527 0.515E-02 0.013000 0.137E-03 9802.1737 + 60 -263.585609 0.813E-03 0.561986 0.508E-02 0.013011 0.135E-03 9846.1619 + 61 -263.585554 0.801E-03 0.561360 0.503E-02 0.013009 0.133E-03 9892.2670 + 62 -263.585434 0.798E-03 0.560455 0.503E-02 0.012993 0.132E-03 9938.7173 + 63 -263.585561 0.795E-03 0.561219 0.501E-02 0.013015 0.131E-03 10055.2622 + 64 -263.585611 0.784E-03 0.561661 0.495E-02 0.013020 0.129E-03 10068.5900 + 65 -263.585559 0.774E-03 0.561340 0.489E-02 0.013011 0.128E-03 10112.4858 + 66 -263.585636 0.766E-03 0.561971 0.485E-02 0.013020 0.126E-03 10119.2028 + 67 -263.585535 0.761E-03 0.561362 0.482E-02 0.013002 0.125E-03 10179.2222 + 68 -263.585602 0.753E-03 0.561832 0.476E-02 0.013012 0.124E-03 10253.3298 + 69 -263.585728 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0.118E-02 0.013003 0.299E-04 23383.0192 + 948 -263.585681 0.183E-03 0.563220 0.117E-02 0.013002 0.298E-04 23415.1851 + 951 -263.585674 0.182E-03 0.563164 0.117E-02 0.013001 0.297E-04 23442.9147 + 952 -263.585677 0.182E-03 0.563190 0.117E-02 0.013001 0.297E-04 23449.2505 + 955 -263.585664 0.182E-03 0.563107 0.117E-02 0.012999 0.297E-04 23472.7681 + 959 -263.585654 0.181E-03 0.563039 0.116E-02 0.012998 0.296E-04 23504.3656 + 962 -263.585678 0.181E-03 0.563165 0.116E-02 0.013002 0.296E-04 23524.7537 + 965 -263.585681 0.181E-03 0.563178 0.116E-02 0.013003 0.296E-04 23538.6178 + 967 -263.585689 0.182E-03 0.563231 0.117E-02 0.013004 0.296E-04 23560.7637 + 971 -263.585683 0.181E-03 0.563193 0.116E-02 0.013003 0.296E-04 23596.4784 + 974 -263.585701 0.181E-03 0.563308 0.116E-02 0.013006 0.296E-04 23614.5017 + 975 -263.585692 0.181E-03 0.563247 0.116E-02 0.013005 0.296E-04 23621.2098 + 977 -263.585704 0.181E-03 0.563327 0.116E-02 0.013006 0.296E-04 23629.5900 + 981 -263.585694 0.181E-03 0.563244 0.116E-02 0.013005 0.295E-04 23649.2165 + 985 -263.585722 0.181E-03 0.563422 0.116E-02 0.013009 0.295E-04 23684.7098 + 987 -263.585730 0.180E-03 0.563487 0.116E-02 0.013011 0.295E-04 23711.5913 + 988 -263.585728 0.180E-03 0.563468 0.116E-02 0.013010 0.294E-04 23717.8816 + 994 -263.585721 0.180E-03 0.563430 0.115E-02 0.013009 0.293E-04 23737.2182 + 996 -263.585743 0.180E-03 0.563540 0.115E-02 0.013013 0.294E-04 23740.3433 + 999 -263.585748 0.180E-03 0.563571 0.115E-02 0.013014 0.293E-04 23774.6715 + 1002 -263.585774 0.179E-03 0.563745 0.115E-02 0.013018 0.292E-04 23790.2363 + 1003 -263.585766 0.179E-03 0.563698 0.115E-02 0.013017 0.293E-04 23793.9245 + 1004 -263.585766 0.179E-03 0.563695 0.115E-02 0.013017 0.292E-04 23800.0693 + 1005 -263.585765 0.179E-03 0.563692 0.114E-02 0.013017 0.292E-04 23807.3465 + 1012 -263.585784 0.179E-03 0.563809 0.115E-02 0.013020 0.292E-04 23825.7257 + 1019 -263.585788 0.178E-03 0.563821 0.114E-02 0.013021 0.292E-04 23828.8407 + 1021 -263.585791 0.178E-03 0.563839 0.114E-02 0.013021 0.291E-04 23864.0428 + 1022 -263.585792 0.178E-03 0.563839 0.114E-02 0.013022 0.291E-04 23882.5854 + 1023 -263.585796 0.178E-03 0.563857 0.114E-02 0.013023 0.291E-04 23894.9501 + 1026 -263.585806 0.178E-03 0.563932 0.114E-02 0.013024 0.291E-04 23898.3720 + 1029 -263.585811 0.177E-03 0.563959 0.114E-02 0.013025 0.290E-04 23913.2624 + 1035 -263.585817 0.177E-03 0.564017 0.113E-02 0.013025 0.289E-04 23962.5940 + 1040 -263.585824 0.176E-03 0.564056 0.113E-02 0.013027 0.288E-04 23980.7649 + 1042 -263.585811 0.176E-03 0.563979 0.113E-02 0.013025 0.288E-04 23985.3026 + 1043 -263.585812 0.176E-03 0.563991 0.113E-02 0.013024 0.288E-04 23988.0215 + 1045 -263.585815 0.176E-03 0.564011 0.113E-02 0.013025 0.287E-04 24002.7733 + 1051 -263.585809 0.175E-03 0.563975 0.112E-02 0.013024 0.287E-04 24010.2108 + 1052 -263.585804 0.175E-03 0.563945 0.112E-02 0.013023 0.287E-04 24013.4993 + 1053 -263.585806 0.175E-03 0.563953 0.112E-02 0.013023 0.286E-04 24047.3258 + 1054 -263.585800 0.175E-03 0.563922 0.112E-02 0.013022 0.286E-04 24052.0871 + 1056 -263.585799 0.175E-03 0.563919 0.112E-02 0.013022 0.286E-04 24060.2028 + 1057 -263.585801 0.175E-03 0.563927 0.112E-02 0.013022 0.285E-04 24069.7157 + 1059 -263.585809 0.175E-03 0.564002 0.112E-02 0.013023 0.285E-04 24074.8305 + 1060 -263.585818 0.175E-03 0.564052 0.112E-02 0.013025 0.285E-04 24076.7408 + 1061 -263.585819 0.174E-03 0.564071 0.112E-02 0.013025 0.285E-04 24091.9631 + 1067 -263.585834 0.174E-03 0.564168 0.112E-02 0.013027 0.285E-04 24095.9269 + 1070 -263.585827 0.174E-03 0.564103 0.112E-02 0.013026 0.285E-04 24141.0950 + 1072 -263.585818 0.174E-03 0.564043 0.112E-02 0.013025 0.284E-04 24158.4855 + 1074 -263.585824 0.174E-03 0.564077 0.112E-02 0.013026 0.284E-04 24166.4296 + 1076 -263.585820 0.174E-03 0.564055 0.111E-02 0.013025 0.284E-04 24180.0844 + 1079 -263.585809 0.173E-03 0.563975 0.111E-02 0.013024 0.283E-04 24185.8745 + 1080 -263.585805 0.173E-03 0.563955 0.111E-02 0.013023 0.283E-04 24231.1365 + 1085 -263.585800 0.172E-03 0.563897 0.111E-02 0.013023 0.281E-04 24241.5312 + 1089 -263.585792 0.172E-03 0.563849 0.110E-02 0.013021 0.281E-04 24256.7416 + 1091 -263.585803 0.172E-03 0.563919 0.110E-02 0.013023 0.281E-04 24269.4896 + 1097 -263.585806 0.172E-03 0.563927 0.110E-02 0.013024 0.280E-04 24270.8974 + 1098 -263.585811 0.172E-03 0.563958 0.110E-02 0.013025 0.280E-04 24274.0848 + 1099 -263.585811 0.172E-03 0.563969 0.110E-02 0.013025 0.280E-04 24278.5987 + 1101 -263.585804 0.172E-03 0.563909 0.110E-02 0.013024 0.280E-04 24284.5147 + 1103 -263.585799 0.171E-03 0.563872 0.110E-02 0.013023 0.279E-04 24333.6174 + 1106 -263.585791 0.172E-03 0.563832 0.110E-02 0.013022 0.280E-04 24341.0982 + 1107 -263.585793 0.172E-03 0.563843 0.110E-02 0.013022 0.280E-04 24342.3646 + 1108 -263.585791 0.171E-03 0.563835 0.110E-02 0.013021 0.279E-04 24347.8246 + 1111 -263.585782 0.171E-03 0.563779 0.110E-02 0.013020 0.279E-04 24360.4330 + 1119 -263.585833 0.172E-03 0.564088 0.110E-02 0.013029 0.280E-04 24376.8220 + 1122 -263.585855 0.172E-03 0.564219 0.110E-02 0.013032 0.281E-04 24418.3879 + 1123 -263.585858 0.172E-03 0.564239 0.110E-02 0.013033 0.281E-04 24431.4067 + 1126 -263.585853 0.172E-03 0.564204 0.110E-02 0.013032 0.281E-04 24436.5896 + 1127 -263.585858 0.172E-03 0.564226 0.110E-02 0.013033 0.281E-04 24449.8798 + 1134 -263.585877 0.172E-03 0.564336 0.110E-02 0.013036 0.280E-04 24454.0313 + 1135 -263.585873 0.171E-03 0.564317 0.110E-02 0.013035 0.280E-04 24455.9218 + 1138 -263.585876 0.171E-03 0.564338 0.110E-02 0.013036 0.280E-04 24502.6590 + 1140 -263.585884 0.171E-03 0.564388 0.110E-02 0.013037 0.280E-04 24512.7039 + 1141 -263.585882 0.171E-03 0.564374 0.110E-02 0.013037 0.280E-04 24515.8869 + 1142 -263.585891 0.171E-03 0.564436 0.110E-02 0.013038 0.280E-04 24529.2102 + 1147 -263.585881 0.171E-03 0.564385 0.110E-02 0.013036 0.280E-04 24538.5712 + 1152 -263.585873 0.171E-03 0.564344 0.110E-02 0.013035 0.279E-04 24542.0057 + 1153 -263.585864 0.171E-03 0.564288 0.110E-02 0.013033 0.280E-04 24550.1498 + 1154 -263.585867 0.171E-03 0.564308 0.110E-02 0.013034 0.279E-04 24557.1324 + 1155 -263.585873 0.171E-03 0.564341 0.110E-02 0.013035 0.279E-04 24595.0407 + 1156 -263.585869 0.171E-03 0.564310 0.110E-02 0.013034 0.279E-04 24604.7074 + 1157 -263.585860 0.171E-03 0.564251 0.110E-02 0.013033 0.279E-04 24606.5489 + 1159 -263.585863 0.171E-03 0.564265 0.109E-02 0.013033 0.279E-04 24612.9833 + 1160 -263.585860 0.171E-03 0.564247 0.109E-02 0.013033 0.279E-04 24618.3947 + 1163 -263.585867 0.171E-03 0.564274 0.109E-02 0.013034 0.278E-04 24628.0477 + 1167 -263.585870 0.170E-03 0.564323 0.109E-02 0.013034 0.278E-04 24632.5335 + 1168 -263.585860 0.170E-03 0.564263 0.109E-02 0.013033 0.278E-04 24637.5676 + 1171 -263.585858 0.170E-03 0.564253 0.109E-02 0.013032 0.278E-04 24684.3912 + 1174 -263.585846 0.170E-03 0.564180 0.109E-02 0.013030 0.277E-04 24690.3588 + 1175 -263.585852 0.170E-03 0.564220 0.109E-02 0.013031 0.277E-04 24696.0081 + 1176 -263.585854 0.170E-03 0.564231 0.109E-02 0.013031 0.277E-04 24707.4685 + 1179 -263.585864 0.170E-03 0.564280 0.109E-02 0.013033 0.277E-04 24715.8801 + 1187 -263.585842 0.169E-03 0.564142 0.108E-02 0.013030 0.276E-04 24719.4729 + 1188 -263.585841 0.169E-03 0.564140 0.108E-02 0.013030 0.276E-04 24731.9684 + 1190 -263.585834 0.169E-03 0.564088 0.108E-02 0.013029 0.276E-04 24781.8808 + 1192 -263.585834 0.168E-03 0.564086 0.108E-02 0.013029 0.275E-04 24789.2713 + 1193 -263.585833 0.168E-03 0.564086 0.108E-02 0.013029 0.275E-04 24830.1062 + 1205 -263.585869 0.168E-03 0.564302 0.108E-02 0.013035 0.275E-04 24831.6176 + 1206 -263.585871 0.168E-03 0.564318 0.108E-02 0.013035 0.275E-04 24834.2208 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.303523000383461E-002 + ------- + +.. >>>>> [ RES MEM : 20.937233 GB ] [ VIRT MEM : 34.517517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47116.350302 s ] [ CPU TIME: 5894157.315667 s ] <<<<< .. + +* Number of generators 20971493 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.937233 GB ] [ VIRT MEM : 34.517517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47116.815403 s ] [ CPU TIME: 5894157.780544 s ] <<<<< .. + +* Number of selectors 20971493 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9056534590546724 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.50159425 +# PT2 -0.08427693 0.00016819 +# rPT2 -0.08319250 0.00016602 +# +# E+PT2 -263.58587118 0.00016819 +# E+rPT2 -263.58478674 0.00016602 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 7.151586909001475E-003 + E = -263.501594247890 + Variance = 0.564317748082023 +/- 1.075842600490762E-003 + PT norm = 0.114171931768866 +/- 1.203828876954774E-004 + PT2 = -8.427692986542322E-002 +/- 1.681878031833071E-004 + rPT2 = -8.319249653845130E-002 +/- 1.660236467616930E-004 + E+PT2 = -263.585871177755 +/- 1.681878031833071E-004 + E+rPT2 = -263.584786744428 +/- 1.660236467616930E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.26692328603 + Vee = 296.396226560787 + Vecp = 0.000000000000000E+000 + T = 263.287058306701 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0934 -263.60927562 + -0.1036 -263.60684582 + -0.1132 -263.60628580 + -0.1226 -263.60565626 + -0.1315 -263.60607323 + -0.1411 -263.60661183 + -0.1538 -263.60656911 + =========== =================== + +* Number of unique alpha determinants 1428763 +* Number of unique beta determinants 1428079 + +.. >>>>> [ RES MEM : 23.403511 GB ] [ VIRT MEM : 40.001507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47879.730101 s ] [ CPU TIME: 5971285.333401 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 66.24962629377842 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5015942479 0.007152 0.231E-02 + 1 -263.5147793652 0.006857 0.107E-03 + 2 -263.5149749415 0.006763 0.108E-04 + 3 -263.5150048278 0.006771 0.232E-05 + 4 -263.5150114553 0.006768 0.525E-06 + 5 -263.5150129926 0.006756 0.107E-06 + 6 -263.5150133438 0.006749 0.251E-07 + 7 -263.5150134263 0.006748 0.546E-08 + 8 -263.5150134442 0.006747 0.115E-08 + 9 -263.5150134479 0.006747 0.272E-09 + 10 -263.5150134488 0.006746 0.658E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.171829 GB ] [ VIRT MEM : 96.376522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54110.765869 s ] [ CPU TIME: 6617499.189401 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.109272 GB ] [ VIRT MEM : 39.657753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54114.379417 s ] [ CPU TIME: 6617502.794239 s ] <<<<< .. + +* Energy of state 1 -263.5150134488287 +* S^2 of state 1 0.6746255149760281E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.101463 GB ] [ VIRT MEM : 39.658508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54366.002651 s ] [ CPU TIME: 6619271.787586 s ] <<<<< .. + +* Number of generators 41942986 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.958221 GB ] [ VIRT MEM : 35.288231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54379.531639 s ] [ CPU TIME: 6619778.586065 s ] <<<<< .. + +* Number of selectors 41942986 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5150134488287 + +.. >>>>> [ RES MEM : 28.303013 GB ] [ VIRT MEM : 41.999176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54398.780116 s ] [ CPU TIME: 6621484.674821 s ] <<<<< .. + +* Number of generators 41942986 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.303013 GB ] [ VIRT MEM : 41.999176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54399.779052 s ] [ CPU TIME: 6621485.673356 s ] <<<<< .. + +* Number of selectors 41942986 +* pt2_n_tasks_max 870 +* Number of tasks 42984539 +* Number of fragmented tasks 19267 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763597987592 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.593754 0.412E-02 0.538697 0.326E-01 0.011932 0.532E-03 3229.5083 + 4 -263.589875 0.507E-02 0.514460 0.344E-01 0.011296 0.782E-03 4010.7124 + 5 -263.588946 0.396E-02 0.509133 0.266E-01 0.011147 0.612E-03 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216 -263.588603 0.402E-03 0.507469 0.265E-02 0.011064 0.638E-04 29993.2635 + 217 -263.588618 0.400E-03 0.507567 0.264E-02 0.011066 0.635E-04 30040.9062 + 218 -263.588571 0.401E-03 0.507276 0.265E-02 0.011059 0.637E-04 30091.9640 + 220 -263.588626 0.400E-03 0.507747 0.265E-02 0.011064 0.633E-04 30165.4180 + 221 -263.588657 0.399E-03 0.507966 0.265E-02 0.011069 0.632E-04 30222.0742 + 222 -263.588644 0.397E-03 0.507930 0.263E-02 0.011066 0.630E-04 30252.1053 + 223 -263.588640 0.396E-03 0.507877 0.262E-02 0.011066 0.627E-04 30261.3312 + 224 -263.588695 0.397E-03 0.508214 0.263E-02 0.011074 0.630E-04 30345.8462 + 226 -263.588740 0.395E-03 0.508517 0.261E-02 0.011081 0.626E-04 30396.4718 + 227 -263.588769 0.394E-03 0.508667 0.260E-02 0.011087 0.626E-04 30432.3766 + 228 -263.588769 0.392E-03 0.508638 0.259E-02 0.011087 0.623E-04 30442.6327 + 229 -263.588783 0.391E-03 0.508716 0.258E-02 0.011090 0.621E-04 30567.8314 + 230 -263.588793 0.389E-03 0.508796 0.257E-02 0.011091 0.618E-04 30601.4213 + 231 -263.588743 0.391E-03 0.508468 0.258E-02 0.011083 0.621E-04 30678.3377 + 232 -263.588754 0.389E-03 0.508509 0.257E-02 0.011086 0.619E-04 30742.0778 + 234 -263.588821 0.393E-03 0.508979 0.260E-02 0.011096 0.622E-04 30773.5686 + 235 -263.588803 0.392E-03 0.508865 0.259E-02 0.011093 0.621E-04 30782.9927 + 236 -263.588783 0.391E-03 0.508718 0.259E-02 0.011090 0.619E-04 30862.7634 + 237 -263.588759 0.390E-03 0.508546 0.258E-02 0.011086 0.617E-04 30895.2985 + 239 -263.588778 0.387E-03 0.508671 0.257E-02 0.011090 0.612E-04 30916.0309 + 240 -263.588772 0.385E-03 0.508625 0.256E-02 0.011089 0.609E-04 30942.8552 + 242 -263.588756 0.383E-03 0.508518 0.254E-02 0.011086 0.605E-04 31047.5606 + 244 -263.588703 0.382E-03 0.508139 0.253E-02 0.011079 0.603E-04 31116.5756 diff --git a/output/pyrazine.nofci2.out b/output/pyrazine.nofci2.out new file mode 100644 index 0000000..0c328c5 --- /dev/null +++ b/output/pyrazine.nofci2.out @@ -0,0 +1,1965 @@ +Master : irene5488 +Slaves : irene5505,irene5497,irene5503,irene5501,irene5500,irene5498,irene5499,irene5508,irene5491,irene5506,irene5495,irene5492,irene5494,irene5490,irene5489,irene5502,irene5493,irene5507,irene5496 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:50:23 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrazine + + +Task server running : tcp://10.131.10.49:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.030220 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016327 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038866 s ] [ CPU TIME: 0.303716 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122280 s ] [ CPU TIME: 10.900890 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124349 s ] [ CPU TIME: 11.164411 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126624 s ] [ CPU TIME: 11.450671 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131235 s ] [ CPU TIME: 12.028787 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131962 s ] [ CPU TIME: 12.121502 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132681 s ] [ CPU TIME: 12.211578 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137416 s ] [ CPU TIME: 12.766280 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016994 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141898 s ] [ CPU TIME: 13.312730 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017029 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212229 s ] [ CPU TIME: 22.175707 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017029 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213875 s ] [ CPU TIME: 22.385984 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017197 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.219090 s ] [ CPU TIME: 23.041556 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.291744 s ] [ CPU TIME: 27.890587 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.294419 s ] [ CPU TIME: 28.095167 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.330362 s ] [ CPU TIME: 32.662652 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.335827 s ] [ CPU TIME: 33.358222 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019962 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.339677 s ] [ CPU TIME: 33.846470 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +N 7.000000 -1.410893 0.000000 0.000000 +N 7.000000 1.410893 0.000000 0.000000 +C 6.000000 -0.695926 1.128146 0.000000 +C 6.000000 -0.695926 -1.128146 0.000000 +C 6.000000 0.695926 1.128146 0.000000 +C 6.000000 0.695926 -1.128146 0.000000 +H 1.000000 -1.244806 2.057184 0.000000 +H 1.000000 -1.244806 -2.057184 0.000000 +H 1.000000 1.244806 2.057184 0.000000 +H 1.000000 1.244806 -2.057184 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0791 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.836784362793 MB + Number of AO integrals : 9730229 + cpu time : 390.730501000000 s + wall time : 3.40620303153992 s ( x 114.711453598629 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.158066 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.534446 s ] [ CPU TIME: 402.238792 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083450 GB ] [ VIRT MEM : 12.364544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.654435 s ] [ CPU TIME: 410.211376 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083450 GB ] [ VIRT MEM : 12.364544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.655461 s ] [ CPU TIME: 410.346093 s ] <<<<< .. + + 30.90909 % in 2.60564613342285 s 128.323188781738 MB + Molecular integrals provided: + Size of MO map 128.513084411621 MB + Number of MO integrals: 7810548 + cpu time : 317.092170000000 s + wall time : 3.14239811897278 s ( x 100.907701059742 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.556828 GB ] [ VIRT MEM : 9.460705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.678617 s ] [ CPU TIME: 719.694126 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.556828 GB ] [ VIRT MEM : 9.460705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.680630 s ] [ CPU TIME: 719.950407 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.556828 GB ] [ VIRT MEM : 9.460705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.687443 s ] [ CPU TIME: 720.819420 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.556828 GB ] [ VIRT MEM : 9.460705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.691848 s ] [ CPU TIME: 721.377967 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.065502 GB ] [ VIRT MEM : 12.210712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.260031 s ] [ CPU TIME: 2339.743794 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.691044 GB ] [ VIRT MEM : 12.898220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.630309 s ] [ CPU TIME: 2738.085698 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.691044 GB ] [ VIRT MEM : 12.898220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.657535 s ] [ CPU TIME: 2738.086107 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.691044 GB ] [ VIRT MEM : 12.898220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.667281 s ] [ CPU TIME: 2738.086472 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1428763 +* Number of unique beta determinants 1428079 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.917782 GB ] [ VIRT MEM : 24.697361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.021137 s ] [ CPU TIME: 4074.708976 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.917782 GB ] [ VIRT MEM : 24.697361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.021914 s ] [ CPU TIME: 4074.812528 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.917782 GB ] [ VIRT MEM : 24.697361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.023741 s ] [ CPU TIME: 4075.045250 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.928585 GB ] [ VIRT MEM : 24.757492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.151442 s ] [ CPU TIME: 4091.166057 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.928741 GB ] [ VIRT MEM : 24.757492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.167976 s ] [ CPU TIME: 4093.283555 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.928741 GB ] [ VIRT MEM : 24.757492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.168873 s ] [ CPU TIME: 4093.397877 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 10.931301 GB ] [ VIRT MEM : 24.757492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.187903 s ] [ CPU TIME: 4095.832729 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 12.801670 GB ] [ VIRT MEM : 27.174637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.527026 s ] [ CPU TIME: 43756.379568 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.801674 GB ] [ VIRT MEM : 27.174637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.527275 s ] [ CPU TIME: 43756.379790 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820441706551 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 12.801674 GB ] [ VIRT MEM : 27.174637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 590.539912 s ] [ CPU TIME: 43756.380157 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.145519 GB ] [ VIRT MEM : 29.754742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.150276 s ] [ CPU TIME: 43825.312297 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.145645 GB ] [ VIRT MEM : 29.754742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 592.685851 s ] [ CPU TIME: 43851.666432 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.300063 s ] [ CPU TIME: 44064.083328 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.324971 s ] [ CPU TIME: 44064.083752 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.417871 s ] [ CPU TIME: 44064.084129 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.606192 s ] [ CPU TIME: 44064.084525 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.642159 s ] [ CPU TIME: 44064.085026 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.654439 s ] [ CPU TIME: 44064.085555 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.656933 s ] [ CPU TIME: 44064.085925 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.378521 GB ] [ VIRT MEM : 31.129745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.676528 s ] [ CPU TIME: 44064.086312 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.001251 GB ] [ VIRT MEM : 30.090588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.746360 s ] [ CPU TIME: 44067.802308 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.242607 GB ] [ VIRT MEM : 31.444103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.088330 s ] [ CPU TIME: 44090.465305 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.435759 s ] [ CPU TIME: 44134.905492 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.436772 s ] [ CPU TIME: 44135.038316 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.439830 s ] [ CPU TIME: 44135.425336 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.448772 s ] [ CPU TIME: 44136.563505 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.549564 GB ] [ VIRT MEM : 31.787857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 596.449032 s ] [ CPU TIME: 44136.596761 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 66.24962629377842 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5150134488 0.006746 0.671E-10 + 1 -263.5150134490 0.006746 0.226E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.866802 GB ] [ VIRT MEM : 89.294811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1272.407799 s ] [ CPU TIME: 110144.186922 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.679245 GB ] [ VIRT MEM : 32.576042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1273.676227 s ] [ CPU TIME: 110145.454528 s ] <<<<< .. + +* Energy of state 1 -263.5150134489988 +* S^2 of state 1 0.6746212725894227E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 16.109467 GB ] [ VIRT MEM : 30.857285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1488.871335 s ] [ CPU TIME: 111971.724778 s ] <<<<< .. + +* Number of generators 41942986 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.828285 GB ] [ VIRT MEM : 32.747921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1490.300386 s ] [ CPU TIME: 111978.300838 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 18.146236 GB ] [ VIRT MEM : 33.091675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1490.655856 s ] [ CPU TIME: 112023.771190 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 18.146236 GB ] [ VIRT MEM : 33.091675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1490.656779 s ] [ CPU TIME: 112023.892675 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.038288 GB ] [ VIRT MEM : 27.662083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1502.018109 s ] [ CPU TIME: 112444.112946 s ] <<<<< .. + +* Number of selectors 41942986 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.671406 GB ] [ VIRT MEM : 33.474609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1504.464376 s ] [ CPU TIME: 112470.503589 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5150134489988 + +.. >>>>> [ RES MEM : 25.589245 GB ] [ VIRT MEM : 37.697117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1521.576172 s ] [ CPU TIME: 114348.746760 s ] <<<<< .. + +* Number of generators 41942986 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.589245 GB ] [ VIRT MEM : 37.697117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1522.421653 s ] [ CPU TIME: 114349.591942 s ] <<<<< .. + +* Number of selectors 41942986 +* pt2_n_tasks_max 870 +* Number of tasks 42984539 +* Number of fragmented tasks 19267 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763597987592 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 59.577110 GB ] [ VIRT MEM : 82.851086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1635.412191 s ] [ CPU TIME: 116239.562691 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.570858 GB ] [ VIRT MEM : 98.920570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1641.129539 s ] [ CPU TIME: 116903.523191 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.580173 GB ] [ VIRT MEM : 98.920570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1641.131058 s ] [ CPU TIME: 116903.722263 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.587475 GB ] [ VIRT MEM : 98.920570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1641.132125 s ] [ CPU TIME: 116903.860069 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.593266 GB ] [ VIRT MEM : 98.920570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1641.133145 s ] [ CPU TIME: 116903.991155 s ] <<<<< .. + + 3 -263.596178 0.601E-02 0.550985 0.384E-01 0.012384 0.943E-03 1557.9219 + 4 -263.595808 0.405E-02 0.550314 0.258E-01 0.012282 0.643E-03 1927.9178 + 5 -263.592947 0.433E-02 0.532972 0.269E-01 0.011823 0.691E-03 2261.6673 + 6 -263.591001 0.404E-02 0.521223 0.249E-01 0.011498 0.653E-03 2657.6444 + 7 -263.589851 0.359E-02 0.516236 0.215E-01 0.011263 0.599E-03 2898.6478 + 8 -263.588818 0.327E-02 0.510613 0.194E-01 0.011073 0.552E-03 3232.5905 + 9 -263.588401 0.290E-02 0.506210 0.176E-01 0.011038 0.486E-03 3599.2593 + 10 -263.588792 0.262E-02 0.508566 0.159E-01 0.011105 0.438E-03 3708.5194 + 11 -263.588603 0.237E-02 0.507328 0.144E-01 0.011068 0.397E-03 3817.9279 + 12 -263.588189 0.220E-02 0.504839 0.134E-01 0.010993 0.369E-03 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25464.2314 + 1532 -263.588360 0.153E-03 0.506148 0.100E-02 0.011022 0.242E-04 25471.8347 + 1534 -263.588364 0.153E-03 0.506174 0.100E-02 0.011022 0.242E-04 25480.0962 + 1535 -263.588364 0.152E-03 0.506176 0.100E-02 0.011022 0.242E-04 25484.7375 + 1538 -263.588355 0.152E-03 0.506121 0.100E-02 0.011021 0.242E-04 25497.3315 + 1542 -263.588364 0.152E-03 0.506175 0.100E-02 0.011022 0.241E-04 25511.8120 + 1543 -263.588360 0.152E-03 0.506150 0.100E-02 0.011022 0.241E-04 25517.1761 + 1546 -263.588360 0.152E-03 0.506139 0.100E-02 0.011022 0.241E-04 25541.3937 + 1556 -263.588369 0.151E-03 0.506179 0.995E-03 0.011023 0.240E-04 25558.6088 + 1558 -263.588367 0.151E-03 0.506168 0.994E-03 0.011023 0.240E-04 25562.0144 + 1568 -263.588387 0.151E-03 0.506296 0.992E-03 0.011026 0.239E-04 25589.1464 + 1574 -263.588395 0.150E-03 0.506362 0.990E-03 0.011027 0.239E-04 25607.5639 + 1575 -263.588410 0.151E-03 0.506455 0.994E-03 0.011030 0.240E-04 25622.9680 + 1577 -263.588410 0.151E-03 0.506462 0.994E-03 0.011030 0.240E-04 25640.8626 + 1586 -263.588392 0.151E-03 0.506328 0.994E-03 0.011027 0.239E-04 25647.6145 + 1587 -263.588388 0.151E-03 0.506308 0.993E-03 0.011026 0.239E-04 25658.6970 + 1594 -263.588403 0.151E-03 0.506414 0.992E-03 0.011029 0.239E-04 25663.4279 + 1600 -263.588400 0.150E-03 0.506406 0.988E-03 0.011028 0.238E-04 25681.8040 + 1603 -263.588401 0.150E-03 0.506412 0.987E-03 0.011028 0.238E-04 25687.9274 + 1606 -263.588416 0.150E-03 0.506518 0.987E-03 0.011030 0.238E-04 25692.5252 + 1608 -263.588412 0.150E-03 0.506497 0.986E-03 0.011029 0.237E-04 25695.9814 + 1611 -263.588409 0.149E-03 0.506474 0.985E-03 0.011029 0.237E-04 25711.4379 + 1613 -263.588412 0.149E-03 0.506492 0.984E-03 0.011029 0.237E-04 25727.6023 + 1614 -263.588410 0.149E-03 0.506475 0.983E-03 0.011029 0.236E-04 25731.5553 + 1620 -263.588411 0.149E-03 0.506499 0.982E-03 0.011029 0.236E-04 25758.1663 + 1626 -263.588416 0.149E-03 0.506532 0.979E-03 0.011030 0.236E-04 25777.8685 + 1630 -263.588414 0.148E-03 0.506509 0.977E-03 0.011030 0.235E-04 25792.9774 + 1632 -263.588411 0.148E-03 0.506486 0.976E-03 0.011030 0.235E-04 25799.7123 + 1634 -263.588411 0.148E-03 0.506482 0.975E-03 0.011030 0.235E-04 25809.8225 + 1637 -263.588421 0.148E-03 0.506556 0.975E-03 0.011031 0.234E-04 25818.2815 + 1641 -263.588430 0.148E-03 0.506617 0.975E-03 0.011032 0.234E-04 25827.1747 + 1643 -263.588429 0.148E-03 0.506612 0.974E-03 0.011032 0.234E-04 25828.6837 + 1646 -263.588430 0.148E-03 0.506616 0.972E-03 0.011032 0.234E-04 25845.9254 + 1647 -263.588430 0.147E-03 0.506613 0.972E-03 0.011032 0.234E-04 25851.7739 + 1648 -263.588424 0.147E-03 0.506574 0.972E-03 0.011031 0.234E-04 25858.5245 + 1650 -263.588415 0.147E-03 0.506522 0.972E-03 0.011030 0.234E-04 25870.9863 + 1654 -263.588419 0.147E-03 0.506546 0.969E-03 0.011030 0.233E-04 25892.6852 + 1663 -263.588406 0.147E-03 0.506454 0.966E-03 0.011029 0.232E-04 25901.9008 + 1664 -263.588406 0.146E-03 0.506458 0.966E-03 0.011028 0.232E-04 25994.1519 + 1689 -263.588405 0.145E-03 0.506464 0.958E-03 0.011028 0.231E-04 25995.1551 + 1709 -263.588430 0.145E-03 0.506615 0.955E-03 0.011032 0.230E-04 25999.4673 + 1713 -263.588431 0.145E-03 0.506618 0.954E-03 0.011032 0.230E-04 26001.6548 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.103172478225765E-002 + ------- + +.. >>>>> [ RES MEM : 26.464268 GB ] [ VIRT MEM : 40.143246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27797.340110 s ] [ CPU TIME: 3441838.926919 s ] <<<<< .. + +* Number of generators 41942986 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.464268 GB ] [ VIRT MEM : 40.143246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27798.247358 s ] [ CPU TIME: 3441839.833831 s ] <<<<< .. + +* Number of selectors 41942986 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9179158459819531 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.51501345 +# PT2 -0.07341395 0.00014456 +# rPT2 -0.07261291 0.00014299 +# +# E+PT2 -263.58842740 0.00014456 +# E+rPT2 -263.58762636 0.00014299 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 6.746212725894227E-003 + E = -263.515013448999 + Variance = 0.506596064049237 +/- 9.521534591058381E-004 + PT norm = 0.105032017891011 +/- 1.091612300250521E-004 + PT2 = -7.341395328830691E-002 +/- 1.445642690966225E-004 + rPT2 = -7.261290767519468E-002 +/- 1.429868772196607E-004 + E+PT2 = -263.588427402287 +/- 1.445642690966225E-004 + E+rPT2 = -263.587626356674 +/- 1.429868772196607E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 27.981483 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27817.964864 s ] [ CPU TIME: 3444024.547254 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 = 209.082044170655 + Ven = -1032.28005948246 + Vee = 296.368953454602 + Vecp = 0.000000000000000E+000 + T = 263.314048408206 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.981529 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27874.723998 s ] [ CPU TIME: 3451288.973355 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.981533 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27874.735861 s ] [ CPU TIME: 3451290.477244 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.981533 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27874.754776 s ] [ CPU TIME: 3451292.874672 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 27.981533 GB ] [ VIRT MEM : 40.096367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27874.940120 s ] [ CPU TIME: 3451316.394930 s ] <<<<< .. + +* Number of unique alpha determinants 2467512 +* Number of unique beta determinants 2466278 + +.. >>>>> [ RES MEM : 44.296986 GB ] [ VIRT MEM : 63.325665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29492.267870 s ] [ CPU TIME: 3606259.580933 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 130.4519512690604 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5150134490 0.006746 0.217E-02 + 1 -263.5279686775 0.006101 0.812E-04 + 2 -263.5281571885 0.006003 0.716E-05 + 3 -263.5281818210 0.006015 0.152E-05 + 4 -263.5281869957 0.006014 0.404E-06 + 5 -263.5281882172 0.006006 0.976E-07 + 6 -263.5281885168 0.006002 0.244E-07 + 7 -263.5281885944 0.006002 0.606E-08 + 8 -263.5281886139 0.006003 0.141E-08 + 9 -263.5281886188 0.006002 0.334E-09 + 10 -263.5281886199 0.006002 0.795E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 131.910854 GB ] [ VIRT MEM : 175.987476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43588.065484 s ] [ CPU TIME: 5004733.882021 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.785797 GB ] [ VIRT MEM : 62.549957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43595.655483 s ] [ CPU TIME: 5004741.438327 s ] <<<<< .. + +* Energy of state 1 -263.5281886199164 +* S^2 of state 1 0.6002403277852309E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 43.777710 GB ] [ VIRT MEM : 62.549957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44092.718884 s ] [ CPU TIME: 5008631.012926 s ] <<<<< .. + +* Number of generators 83885986 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.302837 GB ] [ VIRT MEM : 54.841911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44124.095859 s ] [ CPU TIME: 5009716.102053 s ] <<<<< .. + +* Number of selectors 83885986 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5281886199164 + +.. >>>>> [ RES MEM : 53.979572 GB ] [ VIRT MEM : 68.314404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44184.125504 s ] [ CPU TIME: 5015712.590672 s ] <<<<< .. + +* Number of generators 83885986 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 53.979572 GB ] [ VIRT MEM : 68.314404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44185.929758 s ] [ CPU TIME: 5015714.394374 s ] <<<<< .. + +* Number of selectors 83885986 +* pt2_n_tasks_max 870 +* Number of tasks 84965279 +* Number of fragmented tasks 19894 +* Number of threads for PT2 128 +* Memory (Gb) 67.16107209853828 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.585118 0.323E-02 0.408483 0.228E-01 0.008246 0.438E-03 3268.7873 + 4 -263.586103 0.242E-02 0.417168 0.181E-01 0.008356 0.318E-03 4017.0869 + 5 -263.587862 0.262E-02 0.427589 0.176E-01 0.008660 0.404E-03 4791.0957 + 6 -263.588045 0.212E-02 0.429858 0.144E-01 0.008665 0.325E-03 5572.5782 + 7 -263.588762 0.193E-02 0.435265 0.133E-01 0.008763 0.291E-03 6244.4142 + 8 -263.589447 0.181E-02 0.438114 0.118E-01 0.008912 0.294E-03 6952.8924 + 9 -263.589335 0.159E-02 0.437534 0.104E-01 0.008890 0.259E-03 7652.3260 + 10 -263.589124 0.143E-02 0.436619 0.931E-02 0.008847 0.235E-03 7773.7146 + 11 -263.589121 0.129E-02 0.435322 0.851E-02 0.008873 0.214E-03 7953.1298 + 12 -263.589667 0.130E-02 0.439482 0.884E-02 0.008944 0.208E-03 8437.2324 + 13 -263.589825 0.121E-02 0.439172 0.812E-02 0.009000 0.199E-03 8655.7979 + 14 -263.589620 0.113E-02 0.438041 0.759E-02 0.008962 0.188E-03 9251.3688 + 15 -263.589701 0.106E-02 0.438826 0.711E-02 0.008966 0.175E-03 9698.7824 + 16 -263.589677 0.989E-03 0.439001 0.664E-02 0.008958 0.164E-03 9740.8173 + 17 -263.589534 0.939E-03 0.437457 0.643E-02 0.008947 0.154E-03 9876.5184 + 18 -263.589649 0.893E-03 0.438268 0.611E-02 0.008964 0.146E-03 10270.4693 + 19 -263.589147 0.985E-03 0.434876 0.672E-02 0.008889 0.157E-03 10892.0143 + 20 -263.589135 0.934E-03 0.434922 0.637E-02 0.008884 0.149E-03 11509.4879 + 21 -263.589334 0.910E-03 0.435876 0.613E-02 0.008923 0.147E-03 11541.5064 + 22 -263.589371 0.868E-03 0.436159 0.585E-02 0.008926 0.140E-03 11834.7638 + 23 -263.589643 0.874E-03 0.438108 0.593E-02 0.008962 0.139E-03 11985.6287 + 24 -263.589598 0.838E-03 0.438036 0.567E-02 0.008952 0.133E-03 12245.7691 + 25 -263.589478 0.812E-03 0.437107 0.552E-02 0.008936 0.129E-03 12343.9109 + 26 -263.589767 0.833E-03 0.438861 0.559E-02 0.008986 0.134E-03 12434.7414 + 27 -263.589944 0.821E-03 0.439904 0.548E-02 0.009014 0.132E-03 12924.7006 + 28 -263.589840 0.798E-03 0.439169 0.533E-02 0.008998 0.128E-03 13433.6850 + 29 -263.590056 0.800E-03 0.440460 0.531E-02 0.009033 0.128E-03 13883.9336 + 30 -263.590050 0.773E-03 0.440513 0.512E-02 0.009030 0.124E-03 14366.9801 + 31 -263.589796 0.790E-03 0.438990 0.519E-02 0.008986 0.128E-03 14438.8817 + 32 -263.590123 0.833E-03 0.441306 0.554E-02 0.009033 0.132E-03 14869.0757 + 33 -263.590172 0.808E-03 0.441562 0.537E-02 0.009042 0.128E-03 15009.5440 + 34 -263.590129 0.785E-03 0.441514 0.521E-02 0.009031 0.125E-03 15490.6023 + 35 -263.590088 0.764E-03 0.441316 0.507E-02 0.009023 0.122E-03 15621.6287 + 36 -263.590035 0.744E-03 0.441205 0.492E-02 0.009010 0.119E-03 15802.9929 + 37 -263.590136 0.730E-03 0.441734 0.482E-02 0.009030 0.117E-03 15900.3121 + 38 -263.590244 0.719E-03 0.442549 0.476E-02 0.009046 0.115E-03 15974.3030 + 39 -263.590498 0.746E-03 0.444499 0.504E-02 0.009080 0.117E-03 16194.5644 + 40 -263.590657 0.744E-03 0.445485 0.501E-02 0.009107 0.118E-03 16389.6268 + 41 -263.590557 0.733E-03 0.444828 0.493E-02 0.009090 0.116E-03 16822.0335 + 42 -263.590694 0.728E-03 0.445862 0.492E-02 0.009109 0.115E-03 17222.0894 + 43 -263.590621 0.715E-03 0.445171 0.485E-02 0.009102 0.112E-03 17672.6072 + 44 -263.590841 0.732E-03 0.446399 0.490E-02 0.009142 0.116E-03 17731.7717 + 45 -263.590864 0.716E-03 0.446507 0.479E-02 0.009147 0.114E-03 17893.3909 + 46 -263.590849 0.700E-03 0.446715 0.469E-02 0.009139 0.112E-03 17946.7087 + 47 -263.590781 0.688E-03 0.446318 0.460E-02 0.009126 0.110E-03 18388.6359 + 48 -263.590720 0.677E-03 0.446112 0.451E-02 0.009112 0.109E-03 18409.4104 + 49 -263.590550 0.684E-03 0.444945 0.457E-02 0.009087 0.109E-03 18567.1543 + 50 -263.590585 0.671E-03 0.445336 0.449E-02 0.009089 0.107E-03 18822.2767 + 51 -263.590400 0.683E-03 0.444042 0.459E-02 0.009061 0.109E-03 19045.4967 + 52 -263.590241 0.689E-03 0.443058 0.461E-02 0.009035 0.110E-03 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0.244E-03 0.447004 0.167E-02 0.009170 0.376E-04 40816.7122 + 576 -263.590987 0.244E-03 0.447024 0.166E-02 0.009169 0.375E-04 40862.3140 + 577 -263.590979 0.243E-03 0.446960 0.166E-02 0.009169 0.375E-04 40930.1354 + 579 -263.590978 0.242E-03 0.446951 0.165E-02 0.009168 0.373E-04 40945.5122 + 582 -263.590962 0.242E-03 0.446837 0.165E-02 0.009166 0.373E-04 40970.5284 + 583 -263.590955 0.242E-03 0.446790 0.165E-02 0.009165 0.372E-04 40995.4720 + 585 -263.590953 0.242E-03 0.446787 0.165E-02 0.009164 0.372E-04 41100.1494 + 587 -263.590965 0.242E-03 0.446876 0.165E-02 0.009166 0.372E-04 41138.2742 + 589 -263.590989 0.241E-03 0.447035 0.165E-02 0.009170 0.371E-04 41152.6795 + 591 -263.590996 0.241E-03 0.447113 0.165E-02 0.009170 0.370E-04 41214.4095 diff --git a/output/pyrazine.scf.out b/output/pyrazine.scf.out new file mode 100644 index 0000000..5cb2bfa --- /dev/null +++ b/output/pyrazine.scf.out @@ -0,0 +1,361 @@ +Date: 11/05/2021 17:27:37 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrazine + + +Task server running : tcp://10.131.10.183:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012646 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000985 s ] [ CPU TIME: 0.031356 s ] <<<<< .. + +* mo_num 104 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102818 s ] [ CPU TIME: 2.941815 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103540 s ] [ CPU TIME: 3.036717 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108304 s ] [ CPU TIME: 3.635617 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109049 s ] [ CPU TIME: 3.727632 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109806 s ] [ CPU TIME: 3.827948 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114408 s ] [ CPU TIME: 4.347645 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118555 s ] [ CPU TIME: 4.847681 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017365 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.322156 s ] [ CPU TIME: 29.599327 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.344963 s ] [ CPU TIME: 32.487684 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017517 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355153 s ] [ CPU TIME: 33.782840 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017536 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.358743 s ] [ CPU TIME: 34.239773 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017544 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.362154 s ] [ CPU TIME: 34.672152 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.365708 s ] [ CPU TIME: 35.123055 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +N 7.000000 -1.410893 0.000000 0.000000 +N 7.000000 1.410893 0.000000 0.000000 +C 6.000000 -0.695926 1.128146 0.000000 +C 6.000000 -0.695926 -1.128146 0.000000 +C 6.000000 0.695926 1.128146 0.000000 +C 6.000000 0.695926 -1.128146 0.000000 +H 1.000000 -1.244806 2.057184 0.000000 +H 1.000000 -1.244806 -2.057184 0.000000 +H 1.000000 1.244806 2.057184 0.000000 +H 1.000000 1.244806 -2.057184 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0791 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.487093 s ] [ CPU TIME: 50.510618 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.659187 s ] [ CPU TIME: 72.364407 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.662255 s ] [ CPU TIME: 72.739735 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020535 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.667923 s ] [ CPU TIME: 73.461884 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.677097 s ] [ CPU TIME: 74.629738 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.692042 s ] [ CPU TIME: 76.526447 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.692883 s ] [ CPU TIME: 76.635746 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.699662 s ] [ CPU TIME: 77.496496 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021957 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.703656 s ] [ CPU TIME: 78.004662 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025402 GB ] [ VIRT MEM : 9.045734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.842138 s ] [ CPU TIME: 90.930758 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 113.836784362793 MB + Number of AO integrals : 9730229 + cpu time : 381.699708000000 s + wall time : 3.46892213821411 s ( x 110.034094970061 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.186518 s ] [ CPU TIME: 461.421151 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.186797 s ] [ CPU TIME: 461.462568 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820441706551 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.191389 s ] [ CPU TIME: 462.044736 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.192129 s ] [ CPU TIME: 462.139016 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.205254 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.192852 s ] [ CPU TIME: 462.233060 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.208485 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.212507 s ] [ CPU TIME: 464.719665 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.242687 s ] [ CPU TIME: 468.572580 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.471200 s ] [ CPU TIME: 493.238211 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.473692 s ] [ CPU TIME: 493.238464 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.498004 s ] [ CPU TIME: 493.238723 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.216457 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.542160 s ] [ CPU TIME: 493.239051 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.219223 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.608433 s ] [ CPU TIME: 500.532739 s ] <<<<< .. + + Energy of the guess = -262.703010945250 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -262.7030109453 -0.0000000000 0.0000024514 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.227489 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.962792 s ] [ CPU TIME: 545.874950 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.227619 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.326027 s ] [ CPU TIME: 588.690098 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.5950802783 + 2 -15.5950589237 + 3 -11.2871377865 + 4 -11.2870981392 + 5 -11.2859213808 + 6 -11.2859213808 + 7 -1.3085034720 + 8 -1.2204490635 + 9 -1.0540886442 + 10 -0.9024943126 + 11 -0.8878049495 + 12 -0.7263121541 + 13 -0.7020091701 + 14 -0.6764775272 + 15 -0.6089192360 + 16 -0.5723998072 + 17 -0.5485128763 + 18 -0.4987209445 + 19 -0.4326774014 + 20 -0.4091963299 + 21 -0.3577837286 + 22 0.0927447914 + 23 0.1216703711 + 24 0.1957463427 + 25 0.2089396405 + 26 0.2424193185 + 27 0.2471506901 + 28 0.3306659585 + 29 0.3320741435 + 30 0.4341340886 + 31 0.4590975269 + 32 0.4636990133 + 33 0.5785534476 + 34 0.6078429579 + 35 0.6327492056 + 36 0.6408453041 + 37 0.6550972317 + 38 0.7007490015 + 39 0.7030933632 + 40 0.7097067239 + 41 0.7498890281 + 42 0.7717215503 + 43 0.7783769333 + 44 0.8018305191 + 45 0.8582233524 + 46 0.9112354573 + 47 0.9381627938 + 48 0.9538533852 + 49 0.9781887788 + 50 1.0721945297 + 51 1.0738063287 + 52 1.0769268162 + 53 1.1037968309 + 54 1.1095556227 + 55 1.1443340407 + 56 1.1667971408 + 57 1.1829244315 + 58 1.1930356617 + 59 1.2575891242 + 60 1.2757184657 + 61 1.3198530964 + 62 1.3797093948 + 63 1.3963367658 + 64 1.4129547167 + 65 1.4279482597 + 66 1.5219424272 + 67 1.5835625578 + 68 1.6268190484 + 69 1.7427142658 + 70 1.8067847577 + 71 1.8222284962 + 72 1.8252944023 + 73 1.8413400057 + 74 1.8879350553 + 75 1.9060697664 + 76 1.9157665945 + 77 1.9177800057 + 78 1.9618328203 + 79 1.9716487449 + 80 2.0262554340 + 81 2.1092049556 + 82 2.1240967382 + 83 2.2095636170 + 84 2.2313784630 + 85 2.2612674020 + 86 2.2781349807 + 87 2.3474947855 + 88 2.4476323588 + 89 2.4706950826 + 90 2.5276080318 + 91 2.5387662841 + 92 2.5488946348 + 93 2.6997831567 + 94 2.8179046240 + 95 2.8514480081 + 96 2.8562884200 + 97 2.8771196985 + 98 2.8988505345 + 99 3.1315078761 + 100 3.1766631726 + 101 3.2041392256 + 102 3.2359896139 + 103 3.3252467074 + 104 3.7732928337 +======== ================ + + +.. >>>>> [ RES MEM : 0.227791 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.335675 s ] [ CPU TIME: 589.930350 s ] <<<<< .. + +* SCF energy -262.7030109452750 + +.. >>>>> [ RES MEM : 0.228291 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.108030 s ] [ CPU TIME: 652.063505 s ] <<<<< .. + +Wall time: 0:00:15 + diff --git a/output/pyridazine.fci.out b/output/pyridazine.fci.out new file mode 100644 index 0000000..7b0680c --- /dev/null +++ b/output/pyridazine.fci.out @@ -0,0 +1,4479 @@ +Master : irene5601 +Slaves : irene5618,irene5614,irene5611,irene5615 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyridazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:27:59 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridazine + + +Task server running : tcp://10.131.10.200:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012871 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.023669 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099239 s ] [ CPU TIME: 0.255383 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145911 s ] [ CPU TIME: 6.183653 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147824 s ] [ CPU TIME: 6.428380 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149485 s ] [ CPU TIME: 6.638495 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154167 s ] [ CPU TIME: 7.227337 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155088 s ] [ CPU TIME: 7.344732 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155760 s ] [ CPU TIME: 7.432096 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016975 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166858 s ] [ CPU TIME: 8.801504 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017017 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192037 s ] [ CPU TIME: 11.970993 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017052 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203649 s ] [ CPU TIME: 13.395464 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017052 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.204855 s ] [ CPU TIME: 13.549841 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.243061 s ] [ CPU TIME: 18.394606 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.319344 s ] [ CPU TIME: 23.810604 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.397521 s ] [ CPU TIME: 33.744228 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.430404 s ] [ CPU TIME: 37.920931 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.519186 s ] [ CPU TIME: 49.195821 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.525961 s ] [ CPU TIME: 50.056396 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0790 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.952541351318 MB + Number of AO integrals : 9789809 + cpu time : 365.232291000000 s + wall time : 3.34784483909607 s ( x 109.094748578197 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.157032 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.509886 s ] [ CPU TIME: 371.920496 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.081154 GB ] [ VIRT MEM : 12.849102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.776285 s ] [ CPU TIME: 385.649505 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.081154 GB ] [ VIRT MEM : 12.849102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.777145 s ] [ CPU TIME: 385.763216 s ] <<<<< .. + + 60.90909 % in 2.72948598861694 s 190.527187347412 MB + Molecular integrals provided: + Size of MO map 235.064826965332 MB + Number of MO integrals: 10131696 + cpu time : 408.349047000000 s + wall time : 4.47852897644043 s ( x 91.1792798814398 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098129 GB ] [ VIRT MEM : 10.016346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.978382 s ] [ CPU TIME: 780.531311 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098129 GB ] [ VIRT MEM : 10.016346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.979790 s ] [ CPU TIME: 780.710496 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098129 GB ] [ VIRT MEM : 10.016346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.981722 s ] [ CPU TIME: 780.956392 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.098129 GB ] [ VIRT MEM : 10.016346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.982405 s ] [ CPU TIME: 781.044037 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.254333 GB ] [ VIRT MEM : 10.188225 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.086025 s ] [ CPU TIME: 794.300268 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.293350 GB ] [ VIRT MEM : 10.231197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.269496 s ] [ CPU TIME: 804.156700 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.293350 GB ] [ VIRT MEM : 10.231197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.270094 s ] [ CPU TIME: 804.156983 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.292088 GB ] [ VIRT MEM : 12.358158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.553848 s ] [ CPU TIME: 838.410547 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.292088 GB ] [ VIRT MEM : 12.358158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.554763 s ] [ CPU TIME: 838.508218 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.292088 GB ] [ VIRT MEM : 12.358158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.556449 s ] [ CPU TIME: 838.683056 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.297398 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.587510 s ] [ CPU TIME: 842.631261 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.297398 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.631696 s ] [ CPU TIME: 848.286684 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.297398 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.632720 s ] [ CPU TIME: 848.417411 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.298149 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.678828 s ] [ CPU TIME: 854.318129 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.298309 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.680637 s ] [ CPU TIME: 854.549125 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.298309 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.680880 s ] [ CPU TIME: 854.582415 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702932734800 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.298309 GB ] [ VIRT MEM : 12.418266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.681837 s ] [ CPU TIME: 854.701972 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591190 GB ] [ VIRT MEM : 12.740551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.901041 s ] [ CPU TIME: 879.588997 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.740685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.297534 s ] [ CPU TIME: 914.495473 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.298375 s ] [ CPU TIME: 914.606567 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.299051 s ] [ CPU TIME: 914.691739 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.299921 s ] [ CPU TIME: 914.804185 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.300987 s ] [ CPU TIME: 914.937736 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.301649 s ] [ CPU TIME: 915.023925 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.302393 s ] [ CPU TIME: 915.118694 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.303111 s ] [ CPU TIME: 915.210031 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.308915 s ] [ CPU TIME: 915.947361 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.591557 GB ] [ VIRT MEM : 12.912563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.309612 s ] [ CPU TIME: 916.036560 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.630604 GB ] [ VIRT MEM : 12.956566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.324767 s ] [ CPU TIME: 917.894322 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.630604 GB ] [ VIRT MEM : 12.956566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.325221 s ] [ CPU TIME: 917.952659 s ] <<<<< .. + +* Energy of state 1 -262.6698734466569 +* S^2 of state 1 0.000000000000000 +Starting slaves +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.630745 GB ] [ VIRT MEM : 12.956757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.401697 s ] [ CPU TIME: 1000.325166 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.630745 GB ] [ VIRT MEM : 12.956757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.406024 s ] [ CPU TIME: 1000.877574 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.630745 GB ] [ VIRT MEM : 12.956757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.407102 s ] [ CPU TIME: 1001.016200 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.630745 GB ] [ VIRT MEM : 12.956757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.407898 s ] [ CPU TIME: 1001.118166 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.631161 GB ] [ VIRT MEM : 13.515373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.408550 s ] [ CPU TIME: 1001.201041 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.631386 GB ] [ VIRT MEM : 13.773293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.409675 s ] [ CPU TIME: 1001.344095 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.6698734466569 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.632946 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.808871 s ] [ CPU TIME: 1041.022258 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.633114 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.966685 s ] [ CPU TIME: 1049.366586 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.633114 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.967356 s ] [ CPU TIME: 1049.366847 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.633114 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.967988 s ] [ CPU TIME: 1049.367090 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.633114 GB ] [ VIRT MEM : 13.988144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.968572 s ] [ CPU TIME: 1049.367314 s ] <<<<< .. + + Overlap of perturbed states: + 0.533340625411530 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.8398766934951279E-13 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.66987345 +# PT2 -1.03777524 0.00000000 +# rPT2 -0.67680672 0.00000000 +# +# E+PT2 -263.70764868 0.00000000 +# E+rPT2 -263.34668016 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.669873446657 + Variance = 2.73373410090031 +/- 0.000000000000000E+000 + PT norm = 0.730301735867806 +/- 0.000000000000000E+000 + PT2 = -1.03777523655112 +/- 0.000000000000000E+000 + rPT2 = -0.676806718189308 +/- 0.000000000000000E+000 + E+PT2 = -263.707648683208 +/- 0.000000000000000E+000 + E+rPT2 = -263.346680164846 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.632824 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.369779 s ] [ CPU TIME: 1049.768321 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 = 208.270293273480 + Ven = -1029.81388116967 + Vee = 296.488941714079 + Vecp = 0.000000000000000E+000 + T = 262.384772735451 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.639687 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.683719 s ] [ CPU TIME: 1132.604250 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.639690 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.696596 s ] [ CPU TIME: 1134.237816 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.639690 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.731707 s ] [ CPU TIME: 1138.689284 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.639698 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.628533 s ] [ CPU TIME: 1231.059680 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.640106 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.852015 s ] [ CPU TIME: 1259.615960 s ] <<<<< .. + +* Energy of state 1 -262.6955491827684 +* S^2 of state 1 0.1372388878666098E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.640301 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.444892 s ] [ CPU TIME: 1379.479255 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 2.640301 GB ] [ VIRT MEM : 13.988148 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.445384 s ] [ CPU TIME: 1379.543940 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.6955491827684 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.441435738621589 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3670792965686786E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.69554918 +# PT2 -0.97121702 0.00000000 +# rPT2 -0.67378447 0.00000000 +# +# E+PT2 -263.66676620 0.00000000 +# E+rPT2 -263.36933365 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.372388878666098E-002 + E = -262.695549182768 + Variance = 2.69151323248121 +/- 0.000000000000000E+000 + PT norm = 0.664406305374647 +/- 0.000000000000000E+000 + PT2 = -0.971217017845969 +/- 0.000000000000000E+000 + rPT2 = -0.673784471845219 +/- 0.000000000000000E+000 + E+PT2 = -263.666766200614 +/- 0.000000000000000E+000 + E+rPT2 = -263.369333654614 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.77767027045 + Vee = 296.411337082034 + Vecp = 0.000000000000000E+000 + T = 262.400490732170 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6768 -268.41973918 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.859455 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.534183 s ] [ CPU TIME: 1466.474295 s ] <<<<< .. + +* Energy of state 1 -262.7101303069290 +* S^2 of state 1 0.1407339494683498E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.859562 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.720905 s ] [ CPU TIME: 1490.229564 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 2.859562 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.721393 s ] [ CPU TIME: 1490.296964 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7101303069290 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.401278737248699 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5678599363995115E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.71013031 +# PT2 -0.93698674 0.00000000 +# rPT2 -0.66866549 0.00000000 +# +# E+PT2 -263.64711705 0.00000000 +# E+rPT2 -263.37879580 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.407339494683498E-002 + E = -262.710130306929 + Variance = 2.66547877759586 +/- 0.000000000000000E+000 + PT norm = 0.633465655934636 +/- 0.000000000000000E+000 + PT2 = -0.936986738360631 +/- 0.000000000000000E+000 + rPT2 = -0.668665493490846 +/- 0.000000000000000E+000 + E+PT2 = -263.647117045290 +/- 0.000000000000000E+000 + E+rPT2 = -263.378795800420 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.75355090884 + Vee = 296.361966056062 + Vecp = 0.000000000000000E+000 + T = 262.411161272371 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6738 -264.61478665 + -0.6768 -265.87109756 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.859814 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.141669 s ] [ CPU TIME: 1624.733382 s ] <<<<< .. + +* Energy of state 1 -262.7240349386385 +* S^2 of state 1 0.1978947821023276E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.859921 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.146911 s ] [ CPU TIME: 1735.483993 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + +.. >>>>> [ RES MEM : 2.859921 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.147369 s ] [ CPU TIME: 1735.546268 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7240349386385 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.374669848523259 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7586986244531024E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.72403494 +# PT2 -0.90688635 0.00000000 +# rPT2 -0.65971211 0.00000000 +# +# E+PT2 -263.63092128 0.00000000 +# E+rPT2 -263.38374705 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.978947821023276E-002 + E = -262.724034938639 + Variance = 2.63648301184229 +/- 0.000000000000000E+000 + PT norm = 0.612102808785631 +/- 0.000000000000000E+000 + PT2 = -0.906886346247286 +/- 0.000000000000000E+000 + rPT2 = -0.659712109945170 +/- 0.000000000000000E+000 + E+PT2 = -263.630921284886 +/- 0.000000000000000E+000 + E+rPT2 = -263.383747048584 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.72137769021 + Vee = 296.307441111524 + Vecp = 0.000000000000000E+000 + T = 262.419608366571 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6687 -263.74856984 + -0.6738 -264.02538363 + -0.6768 -264.62450484 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.861877 GB ] [ VIRT MEM : 14.224487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.257021 s ] [ CPU TIME: 1832.246308 s ] <<<<< .. + +* Energy of state 1 -262.7348741792796 +* S^2 of state 1 0.1059689531506409E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.861965 GB ] [ VIRT MEM : 14.224525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.388257 s ] [ CPU TIME: 1848.933214 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + +.. >>>>> [ RES MEM : 2.861965 GB ] [ VIRT MEM : 14.224525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.388702 s ] [ CPU TIME: 1848.997035 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7348741792796 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.357070664302329 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9064650143171338E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73487418 +# PT2 -0.88491674 0.00000000 +# rPT2 -0.65207860 0.00000000 +# +# E+PT2 -263.61979092 0.00000000 +# E+rPT2 -263.38695278 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.059689531506409E-002 + E = -262.734874179280 + Variance = 2.61217305250252 +/- 0.000000000000000E+000 + PT norm = 0.597553900750660 +/- 0.000000000000000E+000 + PT2 = -0.884916736954347 +/- 0.000000000000000E+000 + rPT2 = -0.652078598581514 +/- 0.000000000000000E+000 + E+PT2 = -263.619790916234 +/- 0.000000000000000E+000 + E+rPT2 = -263.386952777861 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.77084105482 + Vee = 296.319401455127 + Vecp = 0.000000000000000E+000 + T = 262.446272146936 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6597 -263.66079628 + -0.6687 -263.70896482 + -0.6738 -263.88102850 + -0.6768 -264.26558107 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.863789 GB ] [ VIRT MEM : 14.382626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.855142 s ] [ CPU TIME: 1990.488764 s ] <<<<< .. + +* Energy of state 1 -262.7449372548122 +* S^2 of state 1 0.1316970675974210E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.863853 GB ] [ VIRT MEM : 14.382809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.907295 s ] [ CPU TIME: 2027.023356 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 36 +* Number of unique alpha determinants 37 + +.. >>>>> [ RES MEM : 2.863853 GB ] [ VIRT MEM : 14.382809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.907782 s ] [ CPU TIME: 2027.089079 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7449372548122 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.343159112874896 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1042275274157812 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74493725 +# PT2 -0.86650951 0.00000000 +# rPT2 -0.64512797 0.00000000 +# +# E+PT2 -263.61144676 0.00000000 +# E+rPT2 -263.39006522 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.316970675974210E-002 + E = -262.744937254812 + Variance = 2.59012249905509 +/- 0.000000000000000E+000 + PT norm = 0.585797843009767 +/- 0.000000000000000E+000 + PT2 = -0.866509509980040 +/- 0.000000000000000E+000 + rPT2 = -0.645127968588446 +/- 0.000000000000000E+000 + E+PT2 = -263.611446764792 +/- 0.000000000000000E+000 + E+rPT2 = -263.390065223401 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.77572335081 + Vee = 296.307371772321 + Vecp = 0.000000000000000E+000 + T = 262.453121050200 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6521 -263.67894921 + -0.6597 -263.66937397 + -0.6687 -263.69644151 + -0.6738 -263.81708619 + -0.6768 -264.09706620 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.868874 GB ] [ VIRT MEM : 14.560696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.028311 s ] [ CPU TIME: 2134.851383 s ] <<<<< .. + +* Energy of state 1 -262.7597085253205 +* S^2 of state 1 0.1875389165403085E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.868877 GB ] [ VIRT MEM : 14.560696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.129110 s ] [ CPU TIME: 2147.582025 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 66 +* Number of unique alpha determinants 67 + +.. >>>>> [ RES MEM : 2.868877 GB ] [ VIRT MEM : 14.560696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.129664 s ] [ CPU TIME: 2147.660446 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7597085253205 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.324737431221324 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1241922259147950 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.75970853 +# PT2 -0.83924767 0.00000000 +# rPT2 -0.63352001 0.00000000 +# +# E+PT2 -263.59895620 0.00000000 +# E+rPT2 -263.39322854 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.875389165403085E-002 + E = -262.759708525320 + Variance = 2.55415195941157 +/- 0.000000000000000E+000 + PT norm = 0.569857377965158 +/- 0.000000000000000E+000 + PT2 = -0.839247671480956 +/- 0.000000000000000E+000 + rPT2 = -0.633520010608610 +/- 0.000000000000000E+000 + E+PT2 = -263.598956196801 +/- 0.000000000000000E+000 + E+rPT2 = -263.393228535929 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.81856064285 + Vee = 296.306872343776 + Vecp = 0.000000000000000E+000 + T = 262.481686500272 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6451 -263.56587060 + -0.6521 -263.60338305 + -0.6597 -263.62398011 + -0.6687 -263.65452758 + -0.6738 -263.74033619 + -0.6768 -263.93820259 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.874985 GB ] [ VIRT MEM : 14.787426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.571547 s ] [ CPU TIME: 2305.804244 s ] <<<<< .. + +* Energy of state 1 -262.7804330206300 +* S^2 of state 1 0.2480998000664945E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.875153 GB ] [ VIRT MEM : 14.787426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.778299 s ] [ CPU TIME: 2408.364371 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 126 +* Number of unique alpha determinants 125 + +.. >>>>> [ RES MEM : 2.875153 GB ] [ VIRT MEM : 14.787426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.779021 s ] [ CPU TIME: 2408.435235 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7804330206300 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.301812816135063 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1517250692765700 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.78043302 +# PT2 -0.80468182 0.00000000 +# rPT2 -0.61812405 0.00000000 +# +# E+PT2 -263.58511484 0.00000000 +# E+rPT2 -263.39855707 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.480998000664945E-002 + E = -262.780433020630 + Variance = 2.50723365732481 +/- 0.000000000000000E+000 + PT norm = 0.549374932204831 +/- 0.000000000000000E+000 + PT2 = -0.804681815785697 +/- 0.000000000000000E+000 + rPT2 = -0.618124054251292 +/- 0.000000000000000E+000 + E+PT2 = -263.585114836416 +/- 0.000000000000000E+000 + E+rPT2 = -263.398557074881 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.81801378882 + Vee = 296.273984461440 + Vecp = 0.000000000000000E+000 + T = 262.493303033267 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6335 -263.61248975 + -0.6451 -263.59383402 + -0.6521 -263.60411887 + -0.6597 -263.61444174 + -0.6687 -263.63409926 + -0.6738 -263.69067971 + -0.6768 -263.82515126 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.889599 GB ] [ VIRT MEM : 15.328465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.204193 s ] [ CPU TIME: 2687.490979 s ] <<<<< .. + +* Energy of state 1 -262.8092766576455 +* S^2 of state 1 0.2800418771378895E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.889610 GB ] [ VIRT MEM : 15.328465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.233311 s ] [ CPU TIME: 2787.527322 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 220 +* Number of unique alpha determinants 220 + +.. >>>>> [ RES MEM : 2.889610 GB ] [ VIRT MEM : 15.328465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.234130 s ] [ CPU TIME: 2787.633827 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8092766576455 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.274622818990838 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1894054633164210 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.80927666 +# PT2 -0.76044120 0.00000000 +# rPT2 -0.59660096 0.00000000 +# +# E+PT2 -263.56971785 0.00000000 +# E+rPT2 -263.40587762 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.800418771378895E-002 + E = -262.809276657645 + Variance = 2.43966264188513 +/- 0.000000000000000E+000 + PT norm = 0.524044672705332 +/- 0.000000000000000E+000 + PT2 = -0.760441197310401 +/- 0.000000000000000E+000 + rPT2 = -0.596600959892172 +/- 0.000000000000000E+000 + E+PT2 = -263.569717854956 +/- 0.000000000000000E+000 + E+rPT2 = -263.405877617538 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.81819828844 + Vee = 296.230437671133 + Vecp = 0.000000000000000E+000 + T = 262.508190686178 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6181 -263.60879652 + -0.6335 -263.61020281 + -0.6451 -263.60226383 + -0.6521 -263.60591170 + -0.6597 -263.61114618 + -0.6687 -263.62289732 + -0.6738 -263.65859841 + =========== =================== + +* Number of unique alpha determinants 363 +* Number of unique beta determinants 363 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.423387 s ] [ CPU TIME: 3138.974082 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.424512 s ] [ CPU TIME: 3139.121920 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.425393 s ] [ CPU TIME: 3139.233952 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.426367 s ] [ CPU TIME: 3139.358204 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.427770 s ] [ CPU TIME: 3139.536731 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.888939 GB ] [ VIRT MEM : 15.328480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.428066 s ] [ CPU TIME: 3139.573841 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3841832280158997E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.8092766576 0.028004 0.193E-01 + 1 -262.8461395346 0.035804 0.130E-03 + 2 -262.8463265824 0.036535 0.293E-05 + 3 -262.8463307897 0.036529 0.130E-06 + 4 -262.8463309503 0.036518 0.300E-08 + 5 -262.8463309548 0.036515 0.727E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.889721 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.442929 s ] [ CPU TIME: 3141.473189 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.889721 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.443242 s ] [ CPU TIME: 3141.513554 s ] <<<<< .. + +* Energy of state 1 -262.8463309547696 +* S^2 of state 1 0.3651475086716981E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.889828 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.566506 s ] [ CPU TIME: 3156.761208 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 57 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.889828 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.638360 s ] [ CPU TIME: 3165.955973 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8463309547696 + +.. >>>>> [ RES MEM : 2.889866 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.677472 s ] [ CPU TIME: 3170.961593 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 57 + +.. >>>>> [ RES MEM : 2.889866 GB ] [ VIRT MEM : 15.329536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.724338 s ] [ CPU TIME: 3176.958177 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493662029504776E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.553658 0.596E-03 2.355386 0.167E-02 0.244434 0.218E-03 1.7436 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.244600025925050 + ------- + +.. >>>>> [ RES MEM : 2.906853 GB ] [ VIRT MEM : 15.373394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.258784 s ] [ CPU TIME: 3466.771575 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 57 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.906853 GB ] [ VIRT MEM : 15.373394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.317548 s ] [ CPU TIME: 3474.347748 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2367658192831887 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.84633095 +# PT2 -0.70796005 0.00018689 +# rPT2 -0.56882536 0.00015016 +# +# E+PT2 -263.55429101 0.00018689 +# E+rPT2 -263.41515631 0.00015016 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.651475086716981E-002 + E = -262.846330954770 + Variance = 2.35788184993524 +/- 8.523974649219774E-004 + PT norm = 0.494570546964789 +/- 5.279054987834650E-005 + PT2 = -0.707960053840363 +/- 1.868851413903677E-004 + rPT2 = -0.568825356816276 +/- 1.501567873192556E-004 + E+PT2 = -263.554291008610 +/- 1.868851413903677E-004 + E+rPT2 = -263.415156311586 +/- 1.501567873192556E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1029.98421179944 + Vee = 296.277849050796 + Vecp = 0.000000000000000E+000 + T = 262.589738520396 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5966 -263.60517762 + -0.6181 -263.60663394 + -0.6335 -263.60789238 + -0.6451 -263.60423668 + -0.6521 -263.60597068 + -0.6597 -263.60894967 + -0.6687 -263.61613669 + =========== =================== + +* Number of unique alpha determinants 624 +* Number of unique beta determinants 623 + +.. >>>>> [ RES MEM : 2.909988 GB ] [ VIRT MEM : 15.373394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.059162 s ] [ CPU TIME: 3597.725808 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7004711776971817E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.8463309548 0.036515 0.224E-01 + 1 -262.8923682863 0.040246 0.475E-03 + 2 -262.8927263397 0.040510 0.104E-04 + 3 -262.8927401246 0.040592 0.349E-06 + 4 -262.8927405942 0.040573 0.897E-08 + 5 -262.8927406077 0.040569 0.156E-09 + 6 -262.8927406079 0.040569 0.395E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.911980 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.115180 s ] [ CPU TIME: 3604.858981 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.911980 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.115435 s ] [ CPU TIME: 3604.895938 s ] <<<<< .. + +* Energy of state 1 -262.8927406079376 +* S^2 of state 1 0.4056920030734819E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.912228 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.773097 s ] [ CPU TIME: 3655.623009 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.912228 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.822612 s ] [ CPU TIME: 3661.957861 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8927406079376 + +.. >>>>> [ RES MEM : 2.912563 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.862958 s ] [ CPU TIME: 3667.120840 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + +.. >>>>> [ RES MEM : 2.912563 GB ] [ VIRT MEM : 15.374619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.908593 s ] [ CPU TIME: 3672.960791 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949072986841202E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.538051 0.527E-03 2.251127 0.330E-02 0.211290 0.134E-03 2.8796 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.211517924426220 + ------- + +.. >>>>> [ RES MEM : 2.962902 GB ] [ VIRT MEM : 15.413727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.577257 s ] [ CPU TIME: 4115.701568 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.962902 GB ] [ VIRT MEM : 15.413727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.625270 s ] [ CPU TIME: 4121.845801 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2948651814450131 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.89274061 +# PT2 -0.64569079 0.00016121 +# rPT2 -0.53296016 0.00013306 +# +# E+PT2 -263.53843140 0.00016121 +# E+rPT2 -263.42570077 0.00013306 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.056920030734819E-002 + E = -262.892740607938 + Variance = 2.25047860699233 +/- 8.026858352807894E-004 + PT norm = 0.459910778767165 +/- 4.984232372394991E-005 + PT2 = -0.645690791159568 +/- 1.612084598649878E-004 + rPT2 = -0.532960163561236 +/- 1.330632065896481E-004 + E+PT2 = -263.538431399097 +/- 1.612084598649878E-004 + E+rPT2 = -263.425700771499 +/- 1.330632065896481E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.04944919137 + Vee = 296.238246553716 + Vecp = 0.000000000000000E+000 + T = 262.648168756234 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5688 -263.58239244 + -0.5966 -263.59144874 + -0.6181 -263.59605894 + -0.6335 -263.59887971 + -0.6451 -263.59823517 + -0.6521 -263.59991088 + -0.6597 -263.60226096 + =========== =================== + +* Number of unique alpha determinants 1078 +* Number of unique beta determinants 1078 + +.. >>>>> [ RES MEM : 2.966400 GB ] [ VIRT MEM : 15.413727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.487404 s ] [ CPU TIME: 4214.854946 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1297354325652122E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.8927406079 0.040569 0.248E-01 + 1 -262.9494682018 0.045235 0.620E-03 + 2 -262.9499013287 0.044434 0.203E-04 + 3 -262.9499258014 0.044632 0.648E-06 + 4 -262.9499268263 0.044615 0.274E-07 + 5 -262.9499268684 0.044611 0.101E-08 + 6 -262.9499268699 0.044611 0.353E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.970905 GB ] [ VIRT MEM : 15.413727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.569889 s ] [ CPU TIME: 4225.372288 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.969673 GB ] [ VIRT MEM : 15.409817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.570375 s ] [ CPU TIME: 4225.437195 s ] <<<<< .. + +* Energy of state 1 -262.9499268698984 +* S^2 of state 1 0.4461058766493356E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.970047 GB ] [ VIRT MEM : 15.410057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.673881 s ] [ CPU TIME: 4323.837460 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 90 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.970047 GB ] [ VIRT MEM : 15.410057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.738673 s ] [ CPU TIME: 4332.127861 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9499268698984 + +.. >>>>> [ RES MEM : 2.970299 GB ] [ VIRT MEM : 15.410057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.781624 s ] [ CPU TIME: 4337.624683 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 90 + +.. >>>>> [ RES MEM : 2.970299 GB ] [ VIRT MEM : 15.410057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.825339 s ] [ CPU TIME: 4343.219068 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085985019803047 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.523826 0.652E-03 2.109073 0.379E-02 0.176725 0.167E-03 5.4355 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.176887364547123 + ------- + +.. >>>>> [ RES MEM : 3.075069 GB ] [ VIRT MEM : 15.515770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.156332 s ] [ CPU TIME: 5138.893965 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 90 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.075180 GB ] [ VIRT MEM : 15.515770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.204483 s ] [ CPU TIME: 5145.056121 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3646226974697008 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.94992687 +# PT2 -0.57433302 0.00021165 +# rPT2 -0.48801018 0.00017984 +# +# E+PT2 -263.52425989 0.00021165 +# E+rPT2 -263.43793705 0.00017984 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.461058766493356E-002 + E = -262.949926869898 + Variance = 2.11017304399227 +/- 1.031681671256179E-003 + PT norm = 0.420579795695327 +/- 5.993353126941190E-005 + PT2 = -0.574333015900912 +/- 2.116512367178218E-004 + rPT2 = -0.488010181094875 +/- 1.798398411722834E-004 + E+PT2 = -263.524259885799 +/- 2.116512367178218E-004 + E+rPT2 = -263.437937050993 +/- 1.798398411722834E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.05499719791 + Vee = 296.153650745176 + Vecp = 0.000000000000000E+000 + T = 262.681126309352 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5330 -263.57078313 + -0.5688 -263.57543293 + -0.5966 -263.58172613 + -0.6181 -263.58620603 + -0.6335 -263.58932729 + -0.6451 -263.59009602 + -0.6521 -263.59183185 + =========== =================== + +* Number of unique alpha determinants 1843 +* Number of unique beta determinants 1843 + +.. >>>>> [ RES MEM : 3.077675 GB ] [ VIRT MEM : 15.515770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.466056 s ] [ CPU TIME: 5178.440152 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2416060864925385E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9499268699 0.044611 0.271E-01 + 1 -263.0178590900 0.047194 0.768E-03 + 2 -263.0184276741 0.046013 0.215E-04 + 3 -263.0184567288 0.046161 0.705E-06 + 4 -263.0184578790 0.046151 0.231E-07 + 5 -263.0184579188 0.046154 0.756E-09 + 6 -263.0184579200 0.046154 0.219E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.085476 GB ] [ VIRT MEM : 15.525558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.576780 s ] [ CPU TIME: 5192.579331 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.083038 GB ] [ VIRT MEM : 15.520664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.577468 s ] [ CPU TIME: 5192.670724 s ] <<<<< .. + +* Energy of state 1 -263.0184579200080 +* S^2 of state 1 0.4615436549126222E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.083923 GB ] [ VIRT MEM : 15.521141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.827995 s ] [ CPU TIME: 5220.982987 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.083923 GB ] [ VIRT MEM : 15.521141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.873735 s ] [ CPU TIME: 5226.839279 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.0184579200080 + +.. >>>>> [ RES MEM : 3.085030 GB ] [ VIRT MEM : 15.521141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.915058 s ] [ CPU TIME: 5232.126538 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.081322 GB ] [ VIRT MEM : 15.517231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.958220 s ] [ CPU TIME: 5237.653001 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10738 +* Number of fragmented tasks 498 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796485662460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.514037 0.306E-03 1.943308 0.277E-03 0.141899 0.138E-03 5.0398 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.141773153123306 + ------- + +.. >>>>> [ RES MEM : 3.308060 GB ] [ VIRT MEM : 15.751125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.152383 s ] [ CPU TIME: 5998.713518 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.308060 GB ] [ VIRT MEM : 15.751125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.194963 s ] [ CPU TIME: 6004.161509 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4456362209494127 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.01845792 +# PT2 -0.49511061 0.00038703 +# rPT2 -0.43363308 0.00033897 +# +# E+PT2 -263.51356853 0.00038703 +# E+rPT2 -263.45209100 0.00033897 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.615436549126222E-002 + E = -263.018457920008 + Variance = 1.94082754321350 +/- 1.714602130016590E-003 + PT norm = 0.376527758768601 +/- 1.429486652032636E-004 + PT2 = -0.495110606271238 +/- 3.870306401995905E-004 + rPT2 = -0.433633077566126 +/- 3.389733233268562E-004 + E+PT2 = -263.513568526279 +/- 3.870306401995905E-004 + E+rPT2 = -263.452090997574 +/- 3.389733233268562E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.08022142900 + Vee = 296.066919727012 + Vecp = 0.000000000000000E+000 + T = 262.724550508499 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4880 -263.56496239 + -0.5330 -263.56731048 + -0.5688 -263.57054183 + -0.5966 -263.57491306 + -0.6181 -263.57853903 + -0.6335 -263.58131455 + -0.6451 -263.58254211 + =========== =================== + +* Number of unique alpha determinants 3148 +* Number of unique beta determinants 3148 + +.. >>>>> [ RES MEM : 3.310246 GB ] [ VIRT MEM : 15.747215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.717554 s ] [ CPU TIME: 6070.710304 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4535372927784920E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0184579200 0.046154 0.270E-01 + 1 -263.0953648421 0.045506 0.575E-03 + 2 -263.0959231616 0.044951 0.168E-04 + 3 -263.0959499267 0.044954 0.768E-06 + 4 -263.0959511619 0.044940 0.271E-07 + 5 -263.0959512103 0.044940 0.748E-09 + 6 -263.0959512116 0.044940 0.218E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.324772 GB ] [ VIRT MEM : 15.773602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.941899 s ] [ CPU TIME: 6099.341800 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.322323 GB ] [ VIRT MEM : 15.768707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.942694 s ] [ CPU TIME: 6099.447925 s ] <<<<< .. + +* Energy of state 1 -263.0959512116497 +* S^2 of state 1 0.4494007845236335E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.323692 GB ] [ VIRT MEM : 15.769661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.877108 s ] [ CPU TIME: 6200.517290 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.323692 GB ] [ VIRT MEM : 15.769661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.922167 s ] [ CPU TIME: 6206.286973 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.0959512116497 + +.. >>>>> [ RES MEM : 3.325676 GB ] [ VIRT MEM : 15.766983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.965187 s ] [ CPU TIME: 6211.791671 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.321949 GB ] [ VIRT MEM : 15.763073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.008392 s ] [ CPU TIME: 6217.321515 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21966 +* Number of fragmented tasks 743 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.509120 0.110E-02 1.741014 0.573E-02 0.109351 0.229E-03 7.1145 + 19 -263.508648 0.460E-03 1.734781 0.256E-02 0.109419 0.118E-03 8.5128 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.109436659489067 + ------- + +.. >>>>> [ RES MEM : 3.785564 GB ] [ VIRT MEM : 16.210670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.716401 s ] [ CPU TIME: 7407.519786 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.785564 GB ] [ VIRT MEM : 16.210670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.778987 s ] [ CPU TIME: 7415.528963 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5337308099766208 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.09595121 +# PT2 -0.41295795 0.00042198 +# rPT2 -0.37222310 0.00038036 +# +# E+PT2 -263.50890916 0.00042198 +# E+rPT2 -263.46817431 0.00038036 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.494007845236335E-002 + E = -263.095951211650 + Variance = 1.73689157821062 +/- 2.616021298248414E-003 + PT norm = 0.330812121133835 +/- 1.462933805136013E-004 + PT2 = -0.412957947899162 +/- 4.219841665818610E-004 + rPT2 = -0.372223095718995 +/- 3.803589533233910E-004 + E+PT2 = -263.508909159549 +/- 4.219841665818610E-004 + E+rPT2 = -263.468174307369 +/- 3.803589533233910E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.03139265585 + Vee = 295.928289789969 + Vecp = 0.000000000000000E+000 + T = 262.736858380749 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4336 -263.56565975 + -0.4880 -263.56537016 + -0.5330 -263.56640734 + -0.5688 -263.56835470 + -0.5966 -263.57122991 + -0.6181 -263.57387199 + -0.6335 -263.57604381 + =========== =================== + +* Number of unique alpha determinants 5527 +* Number of unique beta determinants 5528 + +.. >>>>> [ RES MEM : 3.788349 GB ] [ VIRT MEM : 16.210670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.477497 s ] [ CPU TIME: 7504.469310 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8653271570801735E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0959512117 0.044940 0.259E-01 + 1 -263.1775345094 0.039897 0.579E-03 + 2 -263.1781323485 0.039229 0.176E-04 + 3 -263.1781600714 0.039230 0.500E-06 + 4 -263.1781609899 0.039203 0.185E-07 + 5 -263.1781610243 0.039198 0.732E-09 + 6 -263.1781610255 0.039198 0.276E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.817474 GB ] [ VIRT MEM : 16.264393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.952367 s ] [ CPU TIME: 7565.201524 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.807697 GB ] [ VIRT MEM : 16.242905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.954261 s ] [ CPU TIME: 7565.448155 s ] <<<<< .. + +* Energy of state 1 -263.1781610255446 +* S^2 of state 1 0.3919837973344330E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.788795 GB ] [ VIRT MEM : 16.223324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.086375 s ] [ CPU TIME: 7650.270915 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.789169 GB ] [ VIRT MEM : 16.223324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.137851 s ] [ CPU TIME: 7656.860744 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.1781610255446 + +.. >>>>> [ RES MEM : 3.792175 GB ] [ VIRT MEM : 16.227058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.184046 s ] [ CPU TIME: 7662.771085 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.788441 GB ] [ VIRT MEM : 16.223324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.227407 s ] [ CPU TIME: 7668.322181 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 58193 +* Number of fragmented tasks 14017 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.508788 0.109E-02 1.505094 0.710E-02 0.080460 0.178E-03 8.1922 + 14 -263.510925 0.748E-03 1.520972 0.465E-02 0.080745 0.165E-03 9.2141 + 18 -263.510676 0.634E-03 1.519168 0.403E-02 0.080713 0.140E-03 10.6065 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.071310780970248E-002 + ------- + +.. >>>>> [ RES MEM : 4.374561 GB ] [ VIRT MEM : 16.806103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.457013 s ] [ CPU TIME: 9174.146798 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.374561 GB ] [ VIRT MEM : 16.806103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.501929 s ] [ CPU TIME: 9179.897151 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6229255004513271 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.17816103 +# PT2 -0.33251479 0.00063442 +# rPT2 -0.30768091 0.00058704 +# +# E+PT2 -263.51067582 0.00063442 +# E+rPT2 -263.48584193 0.00058704 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.919837973344330E-002 + E = -263.178161025545 + Variance = 1.51916823559664 +/- 4.031287332083472E-003 + PT norm = 0.284100524127821 +/- 2.472199056453686E-004 + PT2 = -0.332514791756812 +/- 6.344243558719466E-004 + rPT2 = -0.307680909349498 +/- 5.870423438813876E-004 + E+PT2 = -263.510675817301 +/- 6.344243558719466E-004 + E+rPT2 = -263.485841934894 +/- 5.870423438813876E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.09170710088 + Vee = 295.839291327502 + Vecp = 0.000000000000000E+000 + T = 262.803961474358 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3722 -263.57006579 + -0.4336 -263.56818408 + -0.4880 -263.56726441 + -0.5330 -263.56741913 + -0.5688 -263.56840350 + -0.5966 -263.57017271 + -0.6181 -263.57195869 + =========== =================== + +* Number of unique alpha determinants 10257 +* Number of unique beta determinants 10259 + +.. >>>>> [ RES MEM : 4.387577 GB ] [ VIRT MEM : 16.810013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.213216 s ] [ CPU TIME: 9270.586334 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1687384694814682 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1781610255 0.039198 0.229E-01 + 1 -263.2582386828 0.028390 0.521E-03 + 2 -263.2588437541 0.027785 0.101E-04 + 3 -263.2588640678 0.027652 0.345E-06 + 4 -263.2588647706 0.027629 0.122E-07 + 5 -263.2588647949 0.027627 0.470E-09 + 6 -263.2588647958 0.027626 0.189E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.454708 GB ] [ VIRT MEM : 16.917446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.416299 s ] [ CPU TIME: 9424.370987 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.425529 GB ] [ VIRT MEM : 16.852985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.420492 s ] [ CPU TIME: 9424.909009 s ] <<<<< .. + +* Energy of state 1 -263.2588647957735 +* S^2 of state 1 0.2762641672305636E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.386757 GB ] [ VIRT MEM : 16.811932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.074872 s ] [ CPU TIME: 9490.466130 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.384838 GB ] [ VIRT MEM : 16.810013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.136463 s ] [ CPU TIME: 9498.349558 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.2588647957735 + +.. >>>>> [ RES MEM : 4.398869 GB ] [ VIRT MEM : 16.823536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.190172 s ] [ CPU TIME: 9505.223955 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.398869 GB ] [ VIRT MEM : 16.823536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.233387 s ] [ CPU TIME: 9510.754331 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 137760 +* Number of fragmented tasks 23465 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.515588 0.247E-02 1.285652 0.117E-01 0.056570 0.720E-03 9.2605 + 6 -263.514760 0.140E-02 1.278512 0.917E-02 0.056500 0.315E-03 10.2677 + 7 -263.514437 0.122E-02 1.276157 0.807E-02 0.056446 0.270E-03 11.9455 + 8 -263.514567 0.106E-02 1.275268 0.700E-02 0.056530 0.248E-03 13.4070 + 9 -263.514919 0.101E-02 1.277590 0.639E-02 0.056591 0.233E-03 14.8544 + 11 -263.515326 0.869E-03 1.279008 0.523E-02 0.056698 0.207E-03 16.7202 + 12 -263.515257 0.795E-03 1.277964 0.488E-02 0.056706 0.189E-03 18.0911 + 13 -263.515336 0.734E-03 1.277090 0.457E-02 0.056762 0.182E-03 19.5569 + 14 -263.515377 0.680E-03 1.277197 0.422E-02 0.056773 0.169E-03 20.7557 + 15 -263.515212 0.654E-03 1.276343 0.402E-02 0.056743 0.160E-03 22.2185 + 17 -263.515520 0.622E-03 1.278036 0.376E-02 0.056804 0.149E-03 23.4725 + 18 -263.515241 0.600E-03 1.277375 0.359E-02 0.056712 0.143E-03 24.9237 + 19 -263.515266 0.568E-03 1.277146 0.340E-02 0.056732 0.137E-03 26.2117 + 20 -263.515196 0.543E-03 1.276147 0.338E-02 0.056742 0.130E-03 27.5620 + 22 -263.514969 0.525E-03 1.275598 0.315E-02 0.056666 0.130E-03 29.2067 + 23 -263.514865 0.512E-03 1.274936 0.308E-02 0.056655 0.124E-03 30.2640 + 24 -263.514742 0.506E-03 1.274296 0.302E-02 0.056628 0.122E-03 31.4011 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.662834451073220E-002 + ------- + +.. >>>>> [ RES MEM : 5.497677 GB ] [ VIRT MEM : 17.935429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.223542 s ] [ CPU TIME: 13649.221924 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.497677 GB ] [ VIRT MEM : 17.935429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.301224 s ] [ CPU TIME: 13659.242715 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7086415299517577 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.25886480 +# PT2 -0.25587757 0.00050568 +# rPT2 -0.24216421 0.00047857 +# +# E+PT2 -263.51474237 0.00050568 +# E+rPT2 -263.50102901 0.00047857 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.762641672305636E-002 + E = -263.258864795773 + Variance = 1.27429624585382 +/- 3.017745024241801E-003 + PT norm = 0.237967108043805 +/- 2.561088871462396E-004 + PT2 = -0.255877571407901 +/- 5.056750579887875E-004 + rPT2 = -0.242164212929934 +/- 4.785741936753915E-004 + E+PT2 = -263.514742367181 +/- 5.056750579887875E-004 + E+rPT2 = -263.501029008703 +/- 4.785741936753915E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.15313851718 + Vee = 295.753265395132 + Vecp = 0.000000000000000E+000 + T = 262.870715052794 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3077 -263.55716380 + -0.3722 -263.56264145 + -0.4336 -263.56400505 + -0.4880 -263.56446232 + -0.5330 -263.56504860 + -0.5688 -263.56598667 + -0.5966 -263.56738568 + =========== =================== + +* Number of unique alpha determinants 20359 +* Number of unique beta determinants 20357 + +.. >>>>> [ RES MEM : 5.512920 GB ] [ VIRT MEM : 17.936489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.113847 s ] [ CPU TIME: 13861.803030 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3364987969398499 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2588647958 0.027626 0.172E-01 + 1 -263.3258849258 0.014776 0.484E-03 + 2 -263.3264350380 0.014286 0.798E-05 + 3 -263.3264524931 0.014192 0.336E-06 + 4 -263.3264531961 0.014177 0.153E-07 + 5 -263.3264532268 0.014176 0.606E-09 + 6 -263.3264532280 0.014176 0.241E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.640808 GB ] [ VIRT MEM : 18.151344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.322333 s ] [ CPU TIME: 14567.622522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.504154 GB ] [ VIRT MEM : 17.936489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.336560 s ] [ CPU TIME: 14569.459136 s ] <<<<< .. + +* Energy of state 1 -263.3264532280466 +* S^2 of state 1 0.1417590080643266E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.441994 GB ] [ VIRT MEM : 17.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.965527 s ] [ CPU TIME: 14692.103346 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.441994 GB ] [ VIRT MEM : 17.873920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.045249 s ] [ CPU TIME: 14702.306396 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3264532280466 + +.. >>>>> [ RES MEM : 5.465065 GB ] [ VIRT MEM : 17.895412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.118502 s ] [ CPU TIME: 14711.683313 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.465065 GB ] [ VIRT MEM : 17.895412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.161519 s ] [ CPU TIME: 14717.186360 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 294095 +* Number of fragmented tasks 35380 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310341179371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.521448 0.207E-02 1.060762 0.109E-01 0.039274 0.496E-03 9.2771 + 15 -263.522102 0.109E-02 1.061117 0.705E-02 0.039555 0.221E-03 10.3555 + 18 -263.522016 0.107E-02 1.060591 0.678E-02 0.039541 0.212E-03 11.9776 + 20 -263.522211 0.969E-03 1.061970 0.614E-02 0.039570 0.193E-03 12.9954 + 23 -263.522327 0.889E-03 1.063474 0.572E-02 0.039563 0.176E-03 14.7150 + 24 -263.522285 0.852E-03 1.063032 0.549E-02 0.039556 0.169E-03 16.4519 + 28 -263.522219 0.770E-03 1.062705 0.492E-02 0.039532 0.147E-03 17.7758 + 31 -263.521966 0.714E-03 1.060802 0.475E-02 0.039499 0.135E-03 18.8796 + 33 -263.522078 0.685E-03 1.060990 0.450E-02 0.039535 0.132E-03 20.0899 + 34 -263.522051 0.665E-03 1.061209 0.437E-02 0.039520 0.128E-03 21.0943 + 36 -263.521856 0.643E-03 1.059613 0.430E-02 0.039500 0.122E-03 22.1478 + 39 -263.521744 0.589E-03 1.059673 0.392E-02 0.039451 0.112E-03 23.8244 + 44 -263.522043 0.543E-03 1.061761 0.363E-02 0.039492 0.102E-03 24.9578 + 45 -263.522058 0.531E-03 1.061836 0.355E-02 0.039495 0.998E-04 27.1824 + 52 -263.522410 0.476E-03 1.063644 0.313E-02 0.039574 0.940E-04 28.8373 + 58 -263.522324 0.436E-03 1.062611 0.286E-02 0.039570 0.869E-04 30.0513 + 61 -263.522490 0.387E-03 1.063311 0.270E-02 0.039606 0.716E-04 31.1372 + 63 -263.522554 0.392E-03 1.063476 0.268E-02 0.039622 0.726E-04 32.1610 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.962135775827381E-002 + ------- + +.. >>>>> [ RES MEM : 6.483738 GB ] [ VIRT MEM : 19.122925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.348918 s ] [ CPU TIME: 18936.412449 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.483845 GB ] [ VIRT MEM : 19.122925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.412554 s ] [ CPU TIME: 18944.556036 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7767713944657467 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.32645323 +# PT2 -0.19616401 0.00037555 +# rPT2 -0.18868793 0.00036124 +# +# E+PT2 -263.52261723 0.00037555 +# E+rPT2 -263.51514116 0.00036124 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.417590080643266E-002 + E = -263.326453228047 + Variance = 1.06425327395887 +/- 2.598398662671407E-003 + PT norm = 0.199051143574393 +/- 1.748816954791155E-004 + PT2 = -0.196164005347449 +/- 3.755480936495541E-004 + rPT2 = -0.188687933239883 +/- 3.612354544729103E-004 + E+PT2 = -263.522617233394 +/- 3.755480936495541E-004 + E+rPT2 = -263.515141161286 +/- 3.612354544729103E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.21355265553 + Vee = 295.691660047038 + Vecp = 0.000000000000000E+000 + T = 262.925146106962 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2422 -263.56493507 + -0.3077 -263.56115476 + -0.3722 -263.56288170 + -0.4336 -263.56364876 + -0.4880 -263.56400828 + -0.5330 -263.56446247 + -0.5688 -263.56516655 + =========== =================== + +* Number of unique alpha determinants 44185 +* Number of unique beta determinants 44183 + +.. >>>>> [ RES MEM : 4.799679 GB ] [ VIRT MEM : 17.212109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.632110 s ] [ CPU TIME: 19204.368182 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6910520866513252 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3264532280 0.014176 0.994E-02 + 1 -263.3680853013 0.004240 0.195E-03 + 2 -263.3683881516 0.004076 0.338E-05 + 3 -263.3683967316 0.004050 0.138E-06 + 4 -263.3683970406 0.004046 0.627E-08 + 5 -263.3683970551 0.004045 0.313E-09 + 6 -263.3683970558 0.004045 0.138E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.955143 GB ] [ VIRT MEM : 17.524410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.980382 s ] [ CPU TIME: 20359.029363 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.681770 GB ] [ VIRT MEM : 17.094711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.003688 s ] [ CPU TIME: 20362.003266 s ] <<<<< .. + +* Energy of state 1 -263.3683970557644 +* S^2 of state 1 0.4044825179753030E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.673267 GB ] [ VIRT MEM : 17.088825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.859531 s ] [ CPU TIME: 20494.412066 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.674431 GB ] [ VIRT MEM : 17.083927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.973060 s ] [ CPU TIME: 20508.942096 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.3683970557644 + +.. >>>>> [ RES MEM : 4.712387 GB ] [ VIRT MEM : 17.117138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.081991 s ] [ CPU TIME: 20522.883501 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.712387 GB ] [ VIRT MEM : 17.117138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.125698 s ] [ CPU TIME: 20528.479814 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 569236 +* Number of fragmented tasks 45584 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236413300037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.524145 0.162E-02 0.904913 0.153E-01 0.029172 0.164E-03 9.3559 + 6 -263.526047 0.125E-02 0.910932 0.740E-02 0.029688 0.299E-03 11.3541 + 7 -263.526510 0.115E-02 0.914493 0.723E-02 0.029758 0.261E-03 13.0223 + 8 -263.526695 0.101E-02 0.914462 0.622E-02 0.029824 0.235E-03 14.6497 + 9 -263.526727 0.835E-03 0.914581 0.533E-02 0.029832 0.193E-03 16.7504 + 11 -263.527074 0.108E-02 0.916915 0.704E-02 0.029895 0.226E-03 18.6077 + 12 -263.527816 0.125E-02 0.920559 0.742E-02 0.030051 0.261E-03 20.0648 + 13 -263.527808 0.114E-02 0.920795 0.681E-02 0.030041 0.240E-03 21.5160 + 14 -263.528148 0.111E-02 0.923817 0.701E-02 0.030075 0.224E-03 23.0969 + 15 -263.527993 0.105E-02 0.921817 0.683E-02 0.030087 0.209E-03 24.2365 + 17 -263.527919 0.932E-03 0.921077 0.603E-02 0.030073 0.187E-03 25.7404 + 18 -263.527870 0.879E-03 0.920076 0.577E-02 0.030089 0.177E-03 27.2660 + 19 -263.527821 0.833E-03 0.919506 0.548E-02 0.030085 0.167E-03 28.7913 + 20 -263.527965 0.786E-03 0.922226 0.564E-02 0.030055 0.154E-03 30.4345 + 22 -263.527620 0.752E-03 0.919437 0.556E-02 0.030002 0.152E-03 34.1874 + 25 -263.527609 0.674E-03 0.918029 0.518E-02 0.030043 0.136E-03 36.0793 + 27 -263.527446 0.646E-03 0.917606 0.484E-02 0.029998 0.131E-03 38.6699 + 28 -263.527443 0.623E-03 0.918011 0.468E-02 0.029983 0.127E-03 41.7815 + 31 -263.527511 0.671E-03 0.917838 0.488E-02 0.030021 0.130E-03 43.2131 + 32 -263.527435 0.637E-03 0.918166 0.480E-02 0.029982 0.118E-03 45.3583 + 34 -263.527474 0.600E-03 0.919498 0.465E-02 0.029951 0.113E-03 47.2410 + 36 -263.527407 0.569E-03 0.918899 0.443E-02 0.029941 0.107E-03 48.9239 + 37 -263.527542 0.570E-03 0.919135 0.431E-02 0.029980 0.111E-03 50.9159 + 40 -263.527590 0.615E-03 0.919120 0.445E-02 0.029996 0.119E-03 52.1640 + 41 -263.527660 0.604E-03 0.919517 0.436E-02 0.030007 0.116E-03 53.9645 + 42 -263.527630 0.590E-03 0.919251 0.426E-02 0.030002 0.114E-03 55.3689 + 43 -263.527664 0.577E-03 0.919728 0.419E-02 0.030005 0.111E-03 56.6588 + 45 -263.527749 0.558E-03 0.920306 0.405E-02 0.030024 0.106E-03 58.9922 + 47 -263.527616 0.545E-03 0.919520 0.393E-02 0.030002 0.102E-03 61.0791 + 50 -263.527696 0.560E-03 0.919689 0.400E-02 0.030028 0.105E-03 63.4879 + 52 -263.527760 0.542E-03 0.919804 0.385E-02 0.030046 0.102E-03 66.5638 + 55 -263.527679 0.471E-03 0.919561 0.349E-02 0.030024 0.864E-04 67.7239 + 58 -263.527635 0.449E-03 0.919235 0.332E-02 0.030017 0.842E-04 69.0372 + 60 -263.527683 0.436E-03 0.919483 0.322E-02 0.030022 0.814E-04 71.1884 + 62 -263.527807 0.431E-03 0.920609 0.325E-02 0.030034 0.797E-04 72.6680 + 67 -263.527865 0.426E-03 0.921948 0.326E-02 0.030014 0.752E-04 74.3676 + 69 -263.527746 0.423E-03 0.921438 0.318E-02 0.029985 0.758E-04 78.2048 + 74 -263.527695 0.414E-03 0.920935 0.309E-02 0.029975 0.739E-04 79.9210 + 77 -263.527687 0.399E-03 0.920666 0.299E-02 0.029979 0.718E-04 82.3377 + 79 -263.527563 0.401E-03 0.920243 0.297E-02 0.029943 0.712E-04 83.5808 + 80 -263.527514 0.399E-03 0.919929 0.295E-02 0.029934 0.709E-04 85.4328 + 84 -263.527521 0.393E-03 0.919983 0.285E-02 0.029933 0.715E-04 88.3475 + 87 -263.527526 0.385E-03 0.920398 0.279E-02 0.029925 0.703E-04 90.1295 + 90 -263.527607 0.379E-03 0.921314 0.276E-02 0.029928 0.690E-04 91.3448 + 92 -263.527597 0.346E-03 0.921190 0.264E-02 0.029929 0.606E-04 94.6879 + 97 -263.527589 0.332E-03 0.921067 0.257E-02 0.029930 0.578E-04 96.8325 + 98 -263.527568 0.329E-03 0.920911 0.255E-02 0.029927 0.573E-04 98.7907 + 103 -263.527550 0.317E-03 0.920828 0.249E-02 0.029922 0.548E-04 101.5161 + 104 -263.527567 0.314E-03 0.921005 0.247E-02 0.029924 0.543E-04 102.5282 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.994494352425400E-002 + ------- + +.. >>>>> [ RES MEM : 5.131569 GB ] [ VIRT MEM : 17.651752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298.191137 s ] [ CPU TIME: 33853.900561 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.131569 GB ] [ VIRT MEM : 17.651752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 298.262215 s ] [ CPU TIME: 33863.000283 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8187619262908589 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.36839706 +# PT2 -0.15925273 0.00029731 +# rPT2 -0.15462257 0.00028867 +# +# E+PT2 -263.52764979 0.00029731 +# E+rPT2 -263.52301963 0.00028867 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.044825179753030E-003 + E = -263.368397055764 + Variance = 0.921534670391923 +/- 2.386656463629472E-003 + PT norm = 0.173046073414724 +/- 1.470303650584520E-004 + PT2 = -0.159252734244144 +/- 2.973133186232838E-004 + rPT2 = -0.154622570114491 +/- 2.886691376006376E-004 + E+PT2 = -263.527649790009 +/- 2.973133186232838E-004 + E+rPT2 = -263.523019625879 +/- 2.886691376006376E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.26487313197 + Vee = 295.660900602096 + Vecp = 0.000000000000000E+000 + T = 262.965282200628 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1887 -263.55877995 + -0.2422 -263.56230746 + -0.3077 -263.56095179 + -0.3722 -263.56218338 + -0.4336 -263.56286931 + -0.4880 -263.56325192 + -0.5330 -263.56367669 + =========== =================== + +* Number of unique alpha determinants 86037 +* Number of unique beta determinants 86035 + +.. >>>>> [ RES MEM : 4.963367 GB ] [ VIRT MEM : 17.286289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 303.023490 s ] [ CPU TIME: 34357.359449 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.369714848697186 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3683970558 0.004045 0.400E-02 + 1 -263.3846738545 0.002083 0.196E-03 + 2 -263.3850319692 0.002154 0.146E-04 + 3 -263.3850728895 0.002259 0.124E-05 + 4 -263.3850758599 0.002281 0.747E-07 + 5 -263.3850760461 0.002282 0.713E-08 + 6 -263.3850760604 0.002283 0.489E-09 + 7 -263.3850760616 0.002283 0.429E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.554096 GB ] [ VIRT MEM : 18.143562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 322.271463 s ] [ CPU TIME: 36732.976083 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.977917 GB ] [ VIRT MEM : 17.284176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 322.316478 s ] [ CPU TIME: 36738.737476 s ] <<<<< .. + +* Energy of state 1 -263.3850760615801 +* S^2 of state 1 0.2282800984390128E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.980656 GB ] [ VIRT MEM : 17.284176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.173970 s ] [ CPU TIME: 36929.289081 s ] <<<<< .. + +* Number of generators 655359 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.970989 GB ] [ VIRT MEM : 17.262688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.444495 s ] [ CPU TIME: 36953.671682 s ] <<<<< .. + +* Number of selectors 655359 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.3850760615801 + +.. >>>>> [ RES MEM : 5.081184 GB ] [ VIRT MEM : 17.368130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.649296 s ] [ CPU TIME: 36979.882295 s ] <<<<< .. + +* Number of generators 655359 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.081184 GB ] [ VIRT MEM : 17.368130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 331.695037 s ] [ CPU TIME: 36985.734620 s ] <<<<< .. + +* Number of selectors 655359 +* pt2_n_tasks_max 66 +* Number of tasks 1131770 +* Number of fragmented tasks 50261 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615484062582 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.528403 0.216E-02 0.849583 0.112E-01 0.026076 0.446E-03 23.3827 + 4 -263.528713 0.151E-02 0.851716 0.797E-02 0.026119 0.306E-03 29.0267 + 5 -263.529368 0.134E-02 0.857518 0.865E-02 0.026198 0.247E-03 49.7357 + 8 -263.530497 0.128E-02 0.867634 0.860E-02 0.026279 0.230E-03 52.9966 + 9 -263.530712 0.124E-02 0.871005 0.884E-02 0.026271 0.210E-03 58.7712 + 10 -263.530586 0.111E-02 0.871700 0.791E-02 0.026215 0.196E-03 65.1911 + 11 -263.530300 0.104E-02 0.869231 0.757E-02 0.026183 0.180E-03 66.3705 + 12 -263.530437 0.960E-03 0.869861 0.692E-02 0.026214 0.167E-03 70.8871 + 13 -263.530326 0.889E-03 0.868970 0.642E-02 0.026195 0.154E-03 76.0530 + 14 -263.530427 0.828E-03 0.869282 0.594E-02 0.026219 0.145E-03 82.4548 + 15 -263.530183 0.809E-03 0.866667 0.613E-02 0.026205 0.135E-03 88.3533 + 17 -263.530155 0.791E-03 0.866613 0.603E-02 0.026193 0.130E-03 91.7468 + 18 -263.530003 0.761E-03 0.865201 0.586E-02 0.026176 0.124E-03 99.2292 + 19 -263.530064 0.752E-03 0.865592 0.566E-02 0.026181 0.124E-03 102.1706 + 20 -263.530136 0.716E-03 0.865930 0.537E-02 0.026196 0.118E-03 108.2222 + 21 -263.530045 0.687E-03 0.864642 0.527E-02 0.026201 0.113E-03 110.6283 + 22 -263.530129 0.660E-03 0.865144 0.505E-02 0.026213 0.108E-03 115.0498 + 23 -263.530186 0.633E-03 0.864930 0.483E-02 0.026238 0.106E-03 118.0056 + 24 -263.530293 0.615E-03 0.866348 0.484E-02 0.026234 0.102E-03 125.1799 + 25 -263.530085 0.626E-03 0.864503 0.500E-02 0.026213 0.999E-04 128.5669 + 26 -263.529896 0.631E-03 0.863151 0.499E-02 0.026187 0.995E-04 133.6978 + 27 -263.530068 0.631E-03 0.864057 0.489E-02 0.026216 0.100E-03 135.2143 + 28 -263.530070 0.608E-03 0.863971 0.471E-02 0.026216 0.964E-04 141.7637 + 29 -263.530154 0.592E-03 0.864743 0.461E-02 0.026224 0.934E-04 147.5725 + 30 -263.530409 0.562E-03 0.866112 0.438E-02 0.026280 0.890E-04 151.3669 + 31 -263.530349 0.547E-03 0.865847 0.425E-02 0.026268 0.870E-04 157.5497 + 32 -263.530404 0.532E-03 0.866119 0.412E-02 0.026280 0.852E-04 161.0429 + 33 -263.530511 0.527E-03 0.866796 0.405E-02 0.026294 0.837E-04 164.6323 + 34 -263.530474 0.513E-03 0.866452 0.394E-02 0.026292 0.813E-04 169.7552 + 35 -263.530582 0.509E-03 0.867213 0.390E-02 0.026309 0.808E-04 173.6519 + 36 -263.530644 0.499E-03 0.867474 0.380E-02 0.026323 0.798E-04 179.9782 + 38 -263.530604 0.474E-03 0.867144 0.363E-02 0.026315 0.758E-04 184.0294 + 39 -263.530763 0.496E-03 0.867880 0.370E-02 0.026351 0.773E-04 187.5708 + 40 -263.530696 0.488E-03 0.867288 0.366E-02 0.026343 0.757E-04 190.7874 + 41 -263.530687 0.476E-03 0.867521 0.357E-02 0.026335 0.742E-04 195.4158 + 42 -263.530615 0.470E-03 0.866812 0.356E-02 0.026333 0.725E-04 202.7898 + 43 -263.530593 0.459E-03 0.866846 0.348E-02 0.026325 0.712E-04 206.3765 + 44 -263.530604 0.449E-03 0.866706 0.340E-02 0.026333 0.699E-04 208.9116 + 45 -263.530644 0.440E-03 0.867118 0.335E-02 0.026337 0.685E-04 212.4428 + 46 -263.530536 0.444E-03 0.866352 0.336E-02 0.026321 0.690E-04 218.4525 + 47 -263.530621 0.443E-03 0.866617 0.330E-02 0.026340 0.702E-04 219.9326 + 48 -263.530778 0.495E-03 0.867783 0.366E-02 0.026366 0.776E-04 223.1872 + 49 -263.530851 0.491E-03 0.868638 0.369E-02 0.026375 0.765E-04 225.8595 + 50 -263.530882 0.482E-03 0.868878 0.362E-02 0.026380 0.751E-04 230.0386 + 51 -263.530879 0.472E-03 0.868714 0.355E-02 0.026385 0.738E-04 235.8360 + 52 -263.530959 0.470E-03 0.869612 0.360E-02 0.026388 0.724E-04 237.8010 + 53 -263.531024 0.465E-03 0.869830 0.354E-02 0.026402 0.724E-04 239.9995 + 54 -263.531044 0.457E-03 0.869944 0.347E-02 0.026405 0.711E-04 245.7416 + 55 -263.531113 0.454E-03 0.870610 0.347E-02 0.026413 0.703E-04 248.9765 + 57 -263.531172 0.443E-03 0.871368 0.340E-02 0.026416 0.686E-04 250.0716 + 58 -263.531184 0.435E-03 0.871243 0.334E-02 0.026422 0.676E-04 255.8818 + 60 -263.531238 0.423E-03 0.871830 0.328E-02 0.026425 0.654E-04 259.3071 + 62 -263.531174 0.408E-03 0.871411 0.320E-02 0.026412 0.633E-04 263.9483 + 63 -263.531222 0.404E-03 0.872045 0.321E-02 0.026410 0.624E-04 268.8666 + 64 -263.531301 0.406E-03 0.872623 0.322E-02 0.026422 0.625E-04 270.5810 + 65 -263.531185 0.416E-03 0.871854 0.326E-02 0.026404 0.640E-04 274.5741 + 68 -263.531247 0.408E-03 0.872271 0.322E-02 0.026418 0.625E-04 279.6817 + 69 -263.531289 0.405E-03 0.872614 0.319E-02 0.026422 0.618E-04 282.3703 + 71 -263.531334 0.379E-03 0.872832 0.307E-02 0.026429 0.557E-04 287.5791 + 73 -263.531430 0.376E-03 0.873480 0.303E-02 0.026443 0.552E-04 289.0862 + 74 -263.531392 0.373E-03 0.873075 0.302E-02 0.026442 0.544E-04 295.7264 + 76 -263.531438 0.374E-03 0.873416 0.305E-02 0.026448 0.536E-04 299.7189 + 77 -263.531479 0.371E-03 0.873744 0.302E-02 0.026454 0.532E-04 304.5764 + 78 -263.531434 0.369E-03 0.873251 0.303E-02 0.026451 0.526E-04 309.0033 + 80 -263.531452 0.360E-03 0.873543 0.296E-02 0.026449 0.513E-04 314.7316 + 82 -263.531402 0.354E-03 0.873219 0.291E-02 0.026443 0.504E-04 320.1467 + 84 -263.531380 0.349E-03 0.872838 0.286E-02 0.026444 0.497E-04 324.0101 + 85 -263.531372 0.345E-03 0.872771 0.283E-02 0.026442 0.492E-04 326.5142 + 86 -263.531317 0.351E-03 0.872476 0.283E-02 0.026428 0.508E-04 330.4891 + 87 -263.531355 0.349E-03 0.872714 0.281E-02 0.026435 0.507E-04 334.8131 + 88 -263.531315 0.347E-03 0.872442 0.279E-02 0.026430 0.503E-04 336.0893 + 89 -263.531322 0.343E-03 0.872620 0.277E-02 0.026428 0.498E-04 339.9186 + 91 -263.531303 0.337E-03 0.872319 0.271E-02 0.026431 0.493E-04 345.4879 + 92 -263.531364 0.339E-03 0.872644 0.270E-02 0.026442 0.501E-04 348.0966 + 93 -263.531373 0.335E-03 0.872699 0.267E-02 0.026444 0.496E-04 352.0280 + 94 -263.531341 0.333E-03 0.872377 0.266E-02 0.026443 0.491E-04 353.7534 + 96 -263.531354 0.328E-03 0.872558 0.262E-02 0.026443 0.483E-04 356.5772 + 97 -263.531346 0.325E-03 0.872346 0.260E-02 0.026446 0.479E-04 360.3938 + 99 -263.531396 0.327E-03 0.872858 0.263E-02 0.026447 0.479E-04 361.4140 + 100 -263.531369 0.325E-03 0.872654 0.261E-02 0.026444 0.475E-04 365.0720 + 102 -263.531250 0.330E-03 0.872098 0.262E-02 0.026418 0.486E-04 366.5576 + 103 -263.531203 0.330E-03 0.871746 0.262E-02 0.026411 0.486E-04 370.8323 + 104 -263.531209 0.327E-03 0.871898 0.260E-02 0.026410 0.482E-04 374.8199 + 105 -263.531238 0.325E-03 0.872103 0.258E-02 0.026414 0.479E-04 379.8955 + 107 -263.531270 0.324E-03 0.872448 0.257E-02 0.026416 0.476E-04 382.1044 + 108 -263.531277 0.321E-03 0.872616 0.255E-02 0.026415 0.472E-04 385.7616 + 111 -263.531278 0.315E-03 0.872622 0.251E-02 0.026415 0.461E-04 390.9751 + 113 -263.531360 0.314E-03 0.872950 0.247E-02 0.026434 0.472E-04 394.8687 + 114 -263.531388 0.313E-03 0.873183 0.246E-02 0.026437 0.469E-04 399.0197 + 115 -263.531411 0.311E-03 0.873399 0.245E-02 0.026439 0.465E-04 401.7804 + 116 -263.531407 0.308E-03 0.873524 0.243E-02 0.026436 0.462E-04 403.9511 + 118 -263.531375 0.314E-03 0.873495 0.249E-02 0.026425 0.461E-04 406.1726 + 120 -263.531383 0.309E-03 0.873390 0.245E-02 0.026430 0.455E-04 411.9086 + 121 -263.531390 0.307E-03 0.873470 0.243E-02 0.026430 0.451E-04 414.4931 + 123 -263.531389 0.302E-03 0.873592 0.240E-02 0.026429 0.444E-04 418.9771 + 124 -263.531391 0.300E-03 0.873555 0.238E-02 0.026431 0.441E-04 423.4773 + 125 -263.531379 0.298E-03 0.873447 0.237E-02 0.026429 0.438E-04 427.1381 + 126 -263.531381 0.295E-03 0.873533 0.235E-02 0.026428 0.434E-04 431.2539 + 127 -263.531446 0.300E-03 0.874038 0.239E-02 0.026437 0.440E-04 432.3530 + 128 -263.531419 0.299E-03 0.873801 0.238E-02 0.026433 0.438E-04 436.2276 + 129 -263.531443 0.298E-03 0.874052 0.237E-02 0.026434 0.434E-04 441.6324 + 132 -263.531461 0.293E-03 0.874069 0.235E-02 0.026438 0.427E-04 443.0828 + 134 -263.531371 0.284E-03 0.873548 0.227E-02 0.026422 0.415E-04 444.3678 + 135 -263.531354 0.282E-03 0.873308 0.227E-02 0.026423 0.412E-04 446.7909 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.642580207122635E-002 + ------- + +.. >>>>> [ RES MEM : 4.085590 GB ] [ VIRT MEM : 16.577106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 783.781928 s ] [ CPU TIME: 94266.502660 s ] <<<<< .. + +* Number of generators 655359 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.085590 GB ] [ VIRT MEM : 16.577106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 783.863449 s ] [ CPU TIME: 94276.934836 s ] <<<<< .. + +* Number of selectors 655359 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8338150337179020 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38507606 +# PT2 -0.14631157 0.00028225 +# rPT2 -0.14254471 0.00027498 +# +# E+PT2 -263.53138763 0.00028225 +# E+rPT2 -263.52762077 0.00027498 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.282800984390128E-003 + E = -263.385076061580 + Variance = 0.873606561634677 +/- 2.271876119417875E-003 + PT norm = 0.162560149087119 +/- 1.261058875130206E-004 + PT2 = -0.146311568626239 +/- 2.822495413773303E-004 + rPT2 = -0.142544710324893 +/- 2.749828977484573E-004 + E+PT2 = -263.531387630206 +/- 2.822495413773303E-004 + E+rPT2 = -263.527620771905 +/- 2.749828977484573E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.27686634991 + Vee = 295.637126103249 + Vecp = 0.000000000000000E+000 + T = 262.984370911596 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1546 -263.58192419 + -0.1887 -263.56434430 + -0.2422 -263.56416938 + -0.3077 -263.56240844 + -0.3722 -263.56303008 + -0.4336 -263.56342725 + -0.4880 -263.56365997 + =========== =================== + +* Number of unique alpha determinants 139093 +* Number of unique beta determinants 139087 + +.. >>>>> [ RES MEM : 3.730217 GB ] [ VIRT MEM : 16.069904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 791.367790 s ] [ CPU TIME: 95093.722028 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.566171042621136 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3850760616 0.002283 0.218E-02 + 1 -263.3941647355 0.002721 0.194E-03 + 2 -263.3945339686 0.002888 0.219E-04 + 3 -263.3946000751 0.003016 0.261E-05 + 4 -263.3946062882 0.003052 0.232E-06 + 5 -263.3946068750 0.003058 0.289E-07 + 6 -263.3946069484 0.003060 0.353E-08 + 7 -263.3946069571 0.003061 0.355E-09 + 8 -263.3946069579 0.003061 0.318E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.192211 GB ] [ VIRT MEM : 18.047386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 831.533301 s ] [ CPU TIME: 99893.652824 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.981239 GB ] [ VIRT MEM : 16.328625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 831.650031 s ] [ CPU TIME: 99908.589174 s ] <<<<< .. + +* Energy of state 1 -263.3946069579499 +* S^2 of state 1 0.3061329175894239E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.703609 GB ] [ VIRT MEM : 16.043434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 839.398565 s ] [ CPU TIME: 100070.976476 s ] <<<<< .. + +* Number of generators 1310712 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.549755 GB ] [ VIRT MEM : 15.783852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 839.913475 s ] [ CPU TIME: 100132.555456 s ] <<<<< .. + +* Number of selectors 1310712 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.3946069579499 + +.. >>>>> [ RES MEM : 3.744911 GB ] [ VIRT MEM : 15.962406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 840.315887 s ] [ CPU TIME: 100184.059787 s ] <<<<< .. + +* Number of generators 1310712 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.754784 GB ] [ VIRT MEM : 15.973152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 840.378488 s ] [ CPU TIME: 100192.073006 s ] <<<<< .. + +* Number of selectors 1310712 +* pt2_n_tasks_max 132 +* Number of tasks 2114665 +* Number of fragmented tasks 53860 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199152261019 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.532975 0.276E-02 0.840555 0.258E-01 0.024472 0.269E-03 93.9781 + 4 -263.533874 0.210E-02 0.850227 0.203E-01 0.024511 0.185E-03 120.1965 + 5 -263.533992 0.159E-02 0.852196 0.154E-01 0.024469 0.149E-03 142.2685 + 6 -263.534968 0.164E-02 0.857710 0.137E-01 0.024631 0.209E-03 166.7066 + 7 -263.534723 0.140E-02 0.856935 0.115E-01 0.024578 0.184E-03 190.7686 + 8 -263.534196 0.132E-02 0.851457 0.114E-01 0.024548 0.161E-03 214.7479 + 9 -263.534113 0.116E-02 0.850405 0.101E-01 0.024542 0.142E-03 240.8140 + 10 -263.534131 0.104E-02 0.849978 0.897E-02 0.024558 0.127E-03 249.9005 + 11 -263.534275 0.958E-03 0.850892 0.818E-02 0.024604 0.123E-03 267.0750 + 12 -263.534758 0.100E-02 0.855329 0.872E-02 0.024645 0.120E-03 294.5434 + 13 -263.535033 0.963E-03 0.856660 0.812E-02 0.024707 0.127E-03 311.7696 + 14 -263.535102 0.893E-03 0.856660 0.751E-02 0.024724 0.119E-03 334.0918 + 15 -263.534675 0.937E-03 0.853517 0.768E-02 0.024659 0.129E-03 357.9089 + 17 -263.534606 0.847E-03 0.853897 0.684E-02 0.024632 0.118E-03 375.5446 + 18 -263.534490 0.806E-03 0.853177 0.649E-02 0.024614 0.113E-03 396.0067 + 19 -263.534226 0.807E-03 0.851795 0.629E-02 0.024561 0.119E-03 419.4487 + 20 -263.534659 0.882E-03 0.854380 0.651E-02 0.024634 0.135E-03 444.9993 + 21 -263.534626 0.858E-03 0.853958 0.630E-02 0.024634 0.133E-03 450.3004 + 22 -263.534710 0.822E-03 0.855247 0.614E-02 0.024635 0.127E-03 469.4689 + 23 -263.534490 0.816E-03 0.853888 0.603E-02 0.024595 0.128E-03 482.0003 + 24 -263.534534 0.782E-03 0.854155 0.577E-02 0.024603 0.123E-03 501.1703 + 25 -263.534467 0.753E-03 0.852898 0.568E-02 0.024612 0.118E-03 516.8404 + 26 -263.534223 0.764E-03 0.851650 0.560E-02 0.024564 0.123E-03 528.9262 + 27 -263.534138 0.739E-03 0.850808 0.545E-02 0.024557 0.119E-03 548.6341 + 28 -263.534179 0.713E-03 0.851077 0.526E-02 0.024558 0.114E-03 571.4052 + 29 -263.534334 0.706E-03 0.851966 0.515E-02 0.024593 0.116E-03 592.1100 + 30 -263.534104 0.720E-03 0.850610 0.516E-02 0.024553 0.119E-03 613.8285 + 31 -263.533874 0.734E-03 0.849174 0.519E-02 0.024516 0.121E-03 630.8264 + 32 -263.533820 0.705E-03 0.848751 0.506E-02 0.024512 0.114E-03 650.5245 + 33 -263.533930 0.692E-03 0.849638 0.498E-02 0.024522 0.111E-03 665.1657 + 34 -263.533887 0.673E-03 0.849227 0.485E-02 0.024515 0.107E-03 687.1976 + 35 -263.533768 0.664E-03 0.848452 0.477E-02 0.024493 0.106E-03 701.5322 + 36 -263.533769 0.645E-03 0.848294 0.464E-02 0.024497 0.104E-03 719.4354 + 37 -263.533804 0.628E-03 0.848384 0.451E-02 0.024503 0.101E-03 728.8379 + 38 -263.533870 0.615E-03 0.849083 0.445E-02 0.024509 0.983E-04 736.5349 + 39 -263.533772 0.607E-03 0.848122 0.444E-02 0.024502 0.960E-04 746.2573 + 40 -263.533758 0.592E-03 0.848134 0.433E-02 0.024497 0.937E-04 761.7784 + 41 -263.533665 0.585E-03 0.847354 0.429E-02 0.024486 0.921E-04 784.2354 + 42 -263.533813 0.579E-03 0.848268 0.422E-02 0.024514 0.911E-04 803.7543 + 43 -263.533909 0.573E-03 0.848663 0.414E-02 0.024534 0.914E-04 825.7531 + 44 -263.533885 0.561E-03 0.848651 0.404E-02 0.024526 0.897E-04 829.6916 + 45 -263.533822 0.552E-03 0.848041 0.400E-02 0.024522 0.877E-04 845.5888 + 46 -263.533746 0.545E-03 0.847483 0.395E-02 0.024513 0.862E-04 849.5882 + 47 -263.533701 0.535E-03 0.846813 0.392E-02 0.024517 0.844E-04 870.8203 + 48 -263.533696 0.524E-03 0.847029 0.384E-02 0.024510 0.829E-04 881.9099 + 49 -263.533598 0.522E-03 0.846511 0.380E-02 0.024491 0.833E-04 893.9612 + 50 -263.533624 0.512E-03 0.846971 0.375E-02 0.024491 0.816E-04 913.6527 + 51 -263.533566 0.505E-03 0.846243 0.375E-02 0.024490 0.800E-04 927.7240 + 52 -263.533471 0.496E-03 0.845064 0.371E-02 0.024489 0.776E-04 940.2518 + 53 -263.533537 0.491E-03 0.845553 0.367E-02 0.024498 0.766E-04 952.5123 + 54 -263.533658 0.497E-03 0.846469 0.372E-02 0.024513 0.767E-04 966.9784 + 55 -263.533715 0.491E-03 0.846517 0.365E-02 0.024533 0.778E-04 982.2929 + 56 -263.533741 0.483E-03 0.846784 0.360E-02 0.024533 0.764E-04 988.5624 + 58 -263.533709 0.471E-03 0.846618 0.354E-02 0.024527 0.740E-04 1006.5919 + 59 -263.533625 0.471E-03 0.845967 0.354E-02 0.024517 0.734E-04 1010.3103 + 60 -263.533755 0.481E-03 0.846937 0.361E-02 0.024533 0.740E-04 1018.2365 + 61 -263.533899 0.495E-03 0.847954 0.370E-02 0.024554 0.759E-04 1030.5468 + 62 -263.533977 0.493E-03 0.848750 0.372E-02 0.024561 0.750E-04 1043.6430 + 63 -263.534001 0.486E-03 0.849071 0.368E-02 0.024559 0.739E-04 1064.7367 + 64 -263.533969 0.468E-03 0.848708 0.360E-02 0.024560 0.712E-04 1065.9827 + 65 -263.533987 0.461E-03 0.848872 0.355E-02 0.024563 0.702E-04 1071.5060 + 67 -263.533971 0.448E-03 0.848712 0.345E-02 0.024564 0.681E-04 1080.5045 + 68 -263.533883 0.450E-03 0.847915 0.349E-02 0.024555 0.677E-04 1093.8575 + 69 -263.533939 0.446E-03 0.848386 0.347E-02 0.024560 0.669E-04 1113.9396 + 70 -263.534051 0.454E-03 0.849292 0.354E-02 0.024573 0.670E-04 1115.5996 + 71 -263.534108 0.451E-03 0.849890 0.354E-02 0.024576 0.661E-04 1134.4167 + 72 -263.534096 0.445E-03 0.849710 0.349E-02 0.024577 0.652E-04 1138.9209 + 73 -263.534130 0.440E-03 0.849925 0.345E-02 0.024582 0.645E-04 1145.3158 + 74 -263.534149 0.435E-03 0.849886 0.341E-02 0.024588 0.640E-04 1165.5690 + 75 -263.534079 0.435E-03 0.849456 0.339E-02 0.024577 0.641E-04 1176.7729 + 76 -263.534028 0.429E-03 0.849367 0.333E-02 0.024561 0.633E-04 1183.0057 + 77 -263.534020 0.423E-03 0.849224 0.329E-02 0.024562 0.625E-04 1200.5158 + 78 -263.534014 0.418E-03 0.849238 0.324E-02 0.024561 0.617E-04 1218.0396 + 80 -263.533976 0.408E-03 0.849054 0.318E-02 0.024553 0.608E-04 1237.2166 + 81 -263.533962 0.403E-03 0.848940 0.314E-02 0.024551 0.601E-04 1242.6098 + 82 -263.533873 0.408E-03 0.848111 0.321E-02 0.024542 0.600E-04 1255.7188 + 83 -263.533874 0.403E-03 0.847969 0.317E-02 0.024547 0.594E-04 1259.2476 + 84 -263.533878 0.398E-03 0.847746 0.314E-02 0.024554 0.592E-04 1274.0907 + 85 -263.533867 0.394E-03 0.847669 0.311E-02 0.024552 0.586E-04 1281.0554 + 86 -263.533847 0.390E-03 0.847646 0.307E-02 0.024544 0.584E-04 1300.5593 + 87 -263.533798 0.388E-03 0.847461 0.304E-02 0.024533 0.587E-04 1312.1883 + 88 -263.533778 0.384E-03 0.847286 0.301E-02 0.024531 0.581E-04 1314.2424 + 89 -263.533725 0.382E-03 0.846944 0.299E-02 0.024521 0.575E-04 1326.1723 + 90 -263.533664 0.382E-03 0.846613 0.298E-02 0.024510 0.580E-04 1328.8133 + 91 -263.533640 0.379E-03 0.846566 0.294E-02 0.024505 0.576E-04 1346.0955 + 92 -263.533583 0.379E-03 0.846181 0.294E-02 0.024496 0.576E-04 1357.2969 + 93 -263.533580 0.375E-03 0.846140 0.291E-02 0.024495 0.570E-04 1368.4376 + 94 -263.533492 0.381E-03 0.845462 0.295E-02 0.024483 0.576E-04 1371.3919 + 95 -263.533507 0.378E-03 0.845679 0.293E-02 0.024483 0.570E-04 1376.3050 + 96 -263.533552 0.376E-03 0.845973 0.292E-02 0.024490 0.570E-04 1387.7647 + 97 -263.533620 0.379E-03 0.846315 0.291E-02 0.024502 0.576E-04 1402.5867 + 98 -263.533671 0.378E-03 0.846705 0.290E-02 0.024508 0.573E-04 1410.3593 + 100 -263.533629 0.372E-03 0.846366 0.285E-02 0.024503 0.564E-04 1417.8367 + 101 -263.533712 0.378E-03 0.846875 0.287E-02 0.024518 0.577E-04 1422.8979 + 103 -263.533627 0.377E-03 0.846113 0.288E-02 0.024509 0.571E-04 1442.1956 + 104 -263.533684 0.378E-03 0.846527 0.288E-02 0.024518 0.572E-04 1457.8064 + 105 -263.533668 0.375E-03 0.846438 0.285E-02 0.024515 0.568E-04 1473.4543 + 106 -263.533616 0.367E-03 0.846083 0.279E-02 0.024506 0.568E-04 1474.8675 + 107 -263.533592 0.364E-03 0.845984 0.276E-02 0.024502 0.565E-04 1480.9789 + 108 -263.533624 0.363E-03 0.846351 0.276E-02 0.024503 0.559E-04 1482.9272 + 109 -263.533601 0.360E-03 0.846231 0.274E-02 0.024497 0.557E-04 1487.7368 + 110 -263.533589 0.357E-03 0.846033 0.272E-02 0.024498 0.552E-04 1496.5977 + 111 -263.533593 0.354E-03 0.845821 0.270E-02 0.024504 0.551E-04 1512.1491 + 112 -263.533618 0.351E-03 0.846038 0.269E-02 0.024507 0.546E-04 1516.2227 + 113 -263.533575 0.351E-03 0.845709 0.268E-02 0.024500 0.545E-04 1528.2661 + 114 -263.533620 0.351E-03 0.846088 0.269E-02 0.024505 0.542E-04 1545.1795 + 115 -263.533551 0.354E-03 0.845632 0.270E-02 0.024494 0.548E-04 1554.2607 + 116 -263.533565 0.352E-03 0.845586 0.268E-02 0.024500 0.547E-04 1556.1989 + 117 -263.533528 0.350E-03 0.845337 0.267E-02 0.024494 0.545E-04 1558.7149 + 118 -263.533528 0.347E-03 0.845333 0.265E-02 0.024494 0.540E-04 1568.9321 + 119 -263.533539 0.345E-03 0.845341 0.262E-02 0.024498 0.537E-04 1569.9495 + 120 -263.533483 0.346E-03 0.845032 0.262E-02 0.024488 0.542E-04 1588.8716 + 121 -263.533467 0.344E-03 0.845059 0.260E-02 0.024483 0.540E-04 1592.9699 + 122 -263.533433 0.343E-03 0.844812 0.259E-02 0.024477 0.539E-04 1596.2800 + 123 -263.533541 0.335E-03 0.845542 0.252E-02 0.024491 0.535E-04 1612.5790 + 124 -263.533565 0.333E-03 0.845732 0.251E-02 0.024495 0.533E-04 1628.7810 + 125 -263.533536 0.332E-03 0.845452 0.251E-02 0.024492 0.529E-04 1643.0573 + 126 -263.533537 0.329E-03 0.845533 0.249E-02 0.024491 0.525E-04 1659.6282 + 127 -263.533481 0.332E-03 0.845133 0.250E-02 0.024483 0.527E-04 1663.3216 + 128 -263.533446 0.331E-03 0.844807 0.250E-02 0.024478 0.525E-04 1678.5514 + 129 -263.533437 0.328E-03 0.844824 0.248E-02 0.024476 0.522E-04 1682.9112 + 131 -263.533461 0.324E-03 0.845000 0.245E-02 0.024480 0.515E-04 1695.6463 + 132 -263.533487 0.323E-03 0.845302 0.245E-02 0.024480 0.511E-04 1698.3383 + 133 -263.533453 0.322E-03 0.845045 0.245E-02 0.024476 0.509E-04 1700.7053 + 134 -263.533485 0.321E-03 0.845299 0.244E-02 0.024480 0.507E-04 1713.2800 + 135 -263.533498 0.319E-03 0.845360 0.242E-02 0.024481 0.503E-04 1720.8949 + 136 -263.533506 0.317E-03 0.845394 0.241E-02 0.024483 0.500E-04 1729.2396 + 137 -263.533518 0.314E-03 0.845344 0.238E-02 0.024490 0.493E-04 1744.7174 + 138 -263.533464 0.316E-03 0.844916 0.240E-02 0.024483 0.495E-04 1756.8346 + 139 -263.533454 0.314E-03 0.844832 0.238E-02 0.024481 0.492E-04 1759.3301 + 140 -263.533476 0.313E-03 0.845085 0.238E-02 0.024481 0.488E-04 1762.3378 + 141 -263.533455 0.311E-03 0.844945 0.237E-02 0.024478 0.486E-04 1767.8151 + 142 -263.533486 0.311E-03 0.845228 0.237E-02 0.024482 0.483E-04 1777.1853 + 143 -263.533535 0.312E-03 0.845562 0.237E-02 0.024489 0.486E-04 1792.6432 + 144 -263.533524 0.310E-03 0.845371 0.237E-02 0.024490 0.483E-04 1800.6333 + 146 -263.533556 0.308E-03 0.845436 0.234E-02 0.024500 0.484E-04 1810.9340 + 147 -263.533583 0.307E-03 0.845691 0.234E-02 0.024501 0.481E-04 1824.2695 + 148 -263.533613 0.307E-03 0.845941 0.233E-02 0.024505 0.479E-04 1828.6447 + 149 -263.533617 0.305E-03 0.846085 0.232E-02 0.024503 0.477E-04 1839.1535 + 150 -263.533624 0.303E-03 0.846087 0.231E-02 0.024505 0.474E-04 1842.2646 + 151 -263.533645 0.303E-03 0.846261 0.231E-02 0.024506 0.471E-04 1849.8470 + 152 -263.533630 0.301E-03 0.846130 0.230E-02 0.024504 0.468E-04 1864.5380 + 153 -263.533618 0.299E-03 0.846118 0.228E-02 0.024501 0.466E-04 1875.9741 + 154 -263.533601 0.298E-03 0.845957 0.228E-02 0.024500 0.463E-04 1888.5751 + 155 -263.533622 0.297E-03 0.846239 0.228E-02 0.024500 0.460E-04 1904.4273 + 156 -263.533629 0.295E-03 0.846220 0.226E-02 0.024502 0.458E-04 1910.9356 + 157 -263.533621 0.293E-03 0.846233 0.225E-02 0.024499 0.456E-04 1917.5628 + 158 -263.533634 0.291E-03 0.846301 0.224E-02 0.024502 0.454E-04 1922.6250 + 159 -263.533674 0.292E-03 0.846514 0.223E-02 0.024509 0.457E-04 1930.9829 + 160 -263.533679 0.291E-03 0.846525 0.222E-02 0.024511 0.454E-04 1938.3675 + 161 -263.533674 0.289E-03 0.846443 0.221E-02 0.024511 0.451E-04 1941.8339 + 162 -263.533680 0.287E-03 0.846489 0.219E-02 0.024512 0.449E-04 1945.9413 + 163 -263.533709 0.287E-03 0.846665 0.219E-02 0.024518 0.449E-04 1960.8380 + 164 -263.533769 0.285E-03 0.847113 0.218E-02 0.024525 0.440E-04 1962.7775 + 165 -263.533763 0.283E-03 0.847128 0.217E-02 0.024523 0.438E-04 1973.1841 + 166 -263.533791 0.283E-03 0.847342 0.216E-02 0.024527 0.437E-04 1974.7730 + 167 -263.533774 0.282E-03 0.847238 0.215E-02 0.024524 0.435E-04 1981.5938 + 168 -263.533777 0.280E-03 0.847244 0.214E-02 0.024524 0.432E-04 1986.9189 + 169 -263.533793 0.279E-03 0.847375 0.213E-02 0.024526 0.430E-04 2000.2836 + 170 -263.533810 0.278E-03 0.847542 0.213E-02 0.024528 0.428E-04 2014.5050 + 171 -263.533795 0.276E-03 0.847350 0.212E-02 0.024527 0.425E-04 2019.7242 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.452734370613825E-002 + ------- + +.. >>>>> [ RES MEM : 4.764046 GB ] [ VIRT MEM : 17.009476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2868.115844 s ] [ CPU TIME: 357950.672357 s ] <<<<< .. + +* Number of generators 1310712 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.696098 GB ] [ VIRT MEM : 16.936218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2868.206569 s ] [ CPU TIME: 357962.284128 s ] <<<<< .. + +* Number of selectors 1310712 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8421364424957417 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39460696 +# PT2 -0.13918785 0.00027634 +# rPT2 -0.13585567 0.00026972 +# +# E+PT2 -263.53379481 0.00027634 +# E+rPT2 -263.53046263 0.00026972 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.061329175894239E-003 + E = -263.394606957950 + Variance = 0.847350125493367 +/- 2.122798911843500E-003 + PT norm = 0.156612080332707 +/- 1.358021023450160E-004 + PT2 = -0.139187848357989 +/- 2.763395768142068E-004 + rPT2 = -0.135855669653959 +/- 2.697239644327817E-004 + E+PT2 = -263.533794806308 +/- 2.763395768142068E-004 + E+rPT2 = -263.530462627604 +/- 2.697239644327817E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.29236882747 + Vee = 295.622399977812 + Vecp = 0.000000000000000E+000 + T = 263.005068618230 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1425 -263.58818125 + -0.1546 -263.58400958 + -0.1887 -263.56789348 + -0.2422 -263.56594742 + -0.3077 -263.56381074 + -0.3722 -263.56402346 + -0.4336 -263.56420074 + =========== =================== + +* Number of unique alpha determinants 222690 +* Number of unique beta determinants 222705 + +.. >>>>> [ RES MEM : 4.278038 GB ] [ VIRT MEM : 16.743843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2881.246624 s ] [ CPU TIME: 359516.810132 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.840982414782047 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3946069580 0.003061 0.183E-02 + 1 -263.4026510697 0.003431 0.149E-03 + 2 -263.4028943177 0.003559 0.166E-04 + 3 -263.4029506510 0.003719 0.269E-05 + 4 -263.4029574577 0.003767 0.295E-06 + 5 -263.4029582182 0.003778 0.428E-07 + 6 -263.4029583266 0.003784 0.674E-08 + 7 -263.4029583439 0.003786 0.105E-08 + 8 -263.4029583465 0.003787 0.116E-09 + 9 -263.4029583468 0.003787 0.115E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.025085 GB ] [ VIRT MEM : 20.383614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2981.221696 s ] [ CPU TIME: 370873.015914 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.407852 GB ] [ VIRT MEM : 16.860161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2981.473390 s ] [ CPU TIME: 370891.729235 s ] <<<<< .. + +* Energy of state 1 -263.4029583468024 +* S^2 of state 1 0.3786653623477237E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.393246 GB ] [ VIRT MEM : 16.860161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2996.523986 s ] [ CPU TIME: 371148.080117 s ] <<<<< .. + +* Number of generators 2621429 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.410564 GB ] [ VIRT MEM : 16.863445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2997.298282 s ] [ CPU TIME: 371224.542386 s ] <<<<< .. + +* Number of selectors 2621429 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4029583468024 + +.. >>>>> [ RES MEM : 4.782547 GB ] [ VIRT MEM : 17.199223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2998.120128 s ] [ CPU TIME: 371329.731448 s ] <<<<< .. + +* Number of generators 2621429 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.782547 GB ] [ VIRT MEM : 17.199223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2998.175927 s ] [ CPU TIME: 371336.875729 s ] <<<<< .. + +* Number of selectors 2621429 +* pt2_n_tasks_max 263 +* Number of tasks 4002878 +* Number of fragmented tasks 56825 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359894882888 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.531801 0.216E-02 0.804902 0.132E-01 0.022137 0.388E-03 274.8652 + 4 -263.533705 0.254E-02 0.812578 0.122E-01 0.022543 0.515E-03 350.4511 + 5 -263.533260 0.201E-02 0.810825 0.958E-02 0.022443 0.410E-03 422.1874 + 6 -263.532781 0.170E-02 0.806884 0.876E-02 0.022371 0.338E-03 493.7449 + 7 -263.532398 0.147E-02 0.804607 0.771E-02 0.022289 0.296E-03 560.4921 + 8 -263.532607 0.129E-02 0.806436 0.690E-02 0.022319 0.257E-03 636.6864 + 9 -263.533311 0.134E-02 0.811775 0.819E-02 0.022414 0.246E-03 704.0510 + 10 -263.533407 0.128E-02 0.811938 0.765E-02 0.022431 0.238E-03 732.6129 + 11 -263.533666 0.119E-02 0.813186 0.702E-02 0.022479 0.220E-03 778.6059 + 12 -263.534019 0.114E-02 0.815358 0.677E-02 0.022538 0.209E-03 845.9216 + 13 -263.534066 0.105E-02 0.815690 0.622E-02 0.022549 0.193E-03 907.0211 + 14 -263.535133 0.146E-02 0.822325 0.888E-02 0.022726 0.253E-03 971.0044 + 15 -263.534930 0.137E-02 0.821156 0.834E-02 0.022687 0.239E-03 1039.2483 + 16 -263.535459 0.139E-02 0.824669 0.857E-02 0.022771 0.239E-03 1044.8573 + 17 -263.535554 0.131E-02 0.825143 0.806E-02 0.022788 0.225E-03 1079.6181 + 18 -263.535362 0.125E-02 0.824374 0.763E-02 0.022750 0.215E-03 1147.6936 + 19 -263.535427 0.118E-02 0.824515 0.721E-02 0.022762 0.204E-03 1220.8276 + 20 -263.535424 0.110E-02 0.824574 0.674E-02 0.022761 0.189E-03 1284.3197 + 21 -263.535218 0.106E-02 0.823181 0.656E-02 0.022730 0.182E-03 1300.0480 + 22 -263.535254 0.101E-02 0.823477 0.626E-02 0.022732 0.174E-03 1354.4283 + 23 -263.535197 0.969E-03 0.823003 0.599E-02 0.022723 0.166E-03 1400.2048 + 24 -263.535090 0.934E-03 0.821926 0.584E-02 0.022719 0.159E-03 1458.8099 + 25 -263.535134 0.896E-03 0.821945 0.560E-02 0.022734 0.153E-03 1504.1021 + 26 -263.535120 0.861E-03 0.821841 0.538E-02 0.022737 0.147E-03 1535.7339 + 27 -263.535252 0.839E-03 0.822006 0.517E-02 0.022779 0.148E-03 1597.7553 + 28 -263.535136 0.816E-03 0.821070 0.507E-02 0.022761 0.143E-03 1662.9030 + 29 -263.535226 0.792E-03 0.821659 0.493E-02 0.022772 0.139E-03 1731.0265 + 30 -263.535368 0.779E-03 0.822500 0.484E-02 0.022796 0.136E-03 1794.9113 + 31 -263.535390 0.753E-03 0.822869 0.469E-02 0.022797 0.132E-03 1837.1714 + 32 -263.535271 0.757E-03 0.821656 0.480E-02 0.022795 0.130E-03 1900.9926 + 33 -263.535216 0.735E-03 0.821620 0.465E-02 0.022779 0.127E-03 1946.5105 + 34 -263.535418 0.742E-03 0.822911 0.469E-02 0.022811 0.128E-03 2010.0653 + 35 -263.535631 0.751E-03 0.824148 0.472E-02 0.022848 0.129E-03 2056.7444 + 36 -263.535566 0.733E-03 0.824051 0.459E-02 0.022829 0.127E-03 2105.7145 + 37 -263.535665 0.720E-03 0.824243 0.447E-02 0.022855 0.126E-03 2145.6880 + 38 -263.535858 0.727E-03 0.825007 0.441E-02 0.022900 0.131E-03 2173.1013 + 39 -263.535832 0.708E-03 0.825094 0.430E-02 0.022893 0.128E-03 2218.1877 + 40 -263.535839 0.673E-03 0.824609 0.414E-02 0.022912 0.120E-03 2259.1868 + 41 -263.535731 0.665E-03 0.824009 0.408E-02 0.022890 0.119E-03 2324.7212 + 42 -263.535724 0.649E-03 0.823901 0.398E-02 0.022890 0.116E-03 2382.5773 + 43 -263.535688 0.635E-03 0.823748 0.389E-02 0.022882 0.114E-03 2452.5926 + 44 -263.535602 0.626E-03 0.822866 0.390E-02 0.022875 0.111E-03 2461.4768 + 45 -263.535578 0.612E-03 0.822477 0.383E-02 0.022877 0.109E-03 2508.3822 + 46 -263.535568 0.599E-03 0.822704 0.376E-02 0.022870 0.107E-03 2518.8064 + 47 -263.535493 0.591E-03 0.822154 0.372E-02 0.022859 0.105E-03 2584.2292 + 48 -263.535620 0.592E-03 0.822947 0.372E-02 0.022881 0.105E-03 2599.3399 + 49 -263.535550 0.578E-03 0.822656 0.366E-02 0.022866 0.102E-03 2639.7041 + 50 -263.535543 0.567E-03 0.822558 0.358E-02 0.022864 0.100E-03 2700.6186 + 51 -263.535557 0.556E-03 0.822815 0.352E-02 0.022864 0.983E-04 2738.9838 + 52 -263.535585 0.546E-03 0.823110 0.346E-02 0.022864 0.964E-04 2778.5171 + 53 -263.535621 0.536E-03 0.823376 0.341E-02 0.022868 0.946E-04 2797.1637 + 54 -263.535618 0.526E-03 0.823366 0.334E-02 0.022864 0.929E-04 2849.6585 + 55 -263.535601 0.517E-03 0.822948 0.331E-02 0.022869 0.913E-04 2890.6205 + 56 -263.535582 0.508E-03 0.823123 0.325E-02 0.022858 0.902E-04 2908.6918 + 57 -263.535603 0.499E-03 0.823142 0.320E-02 0.022866 0.889E-04 2911.5647 + 58 -263.535645 0.492E-03 0.823585 0.317E-02 0.022866 0.874E-04 2961.8085 + 59 -263.535558 0.492E-03 0.823148 0.315E-02 0.022849 0.877E-04 2971.1011 + 60 -263.535637 0.480E-03 0.823568 0.307E-02 0.022865 0.857E-04 2992.7018 + 61 -263.535621 0.472E-03 0.823194 0.304E-02 0.022869 0.844E-04 3027.9637 + 62 -263.535639 0.465E-03 0.823272 0.299E-02 0.022874 0.831E-04 3055.2768 + 63 -263.535725 0.465E-03 0.823794 0.299E-02 0.022887 0.829E-04 3110.5026 + 64 -263.535713 0.458E-03 0.823680 0.295E-02 0.022887 0.816E-04 3127.1167 + 65 -263.535751 0.453E-03 0.823963 0.291E-02 0.022894 0.806E-04 3142.2049 + 67 -263.535760 0.439E-03 0.823970 0.285E-02 0.022900 0.784E-04 3173.5913 + 68 -263.535707 0.436E-03 0.823845 0.281E-02 0.022888 0.781E-04 3204.0609 + 69 -263.535646 0.434E-03 0.823300 0.282E-02 0.022880 0.774E-04 3251.1660 + 70 -263.535644 0.428E-03 0.823090 0.279E-02 0.022883 0.763E-04 3258.6712 + 71 -263.535707 0.426E-03 0.823415 0.277E-02 0.022894 0.760E-04 3314.3804 + 72 -263.535603 0.415E-03 0.822758 0.268E-02 0.022873 0.757E-04 3319.4061 + 73 -263.535634 0.411E-03 0.823103 0.267E-02 0.022878 0.748E-04 3333.7059 + 74 -263.535712 0.413E-03 0.823479 0.266E-02 0.022893 0.754E-04 3392.1031 + 75 -263.535716 0.407E-03 0.823494 0.262E-02 0.022894 0.744E-04 3407.5856 + 76 -263.535769 0.405E-03 0.823917 0.262E-02 0.022900 0.737E-04 3434.6969 + 77 -263.535853 0.409E-03 0.824447 0.264E-02 0.022914 0.741E-04 3488.2688 + 78 -263.535833 0.404E-03 0.824344 0.261E-02 0.022910 0.733E-04 3527.8164 + 79 -263.535788 0.401E-03 0.824105 0.259E-02 0.022900 0.729E-04 3537.6999 + 80 -263.535891 0.409E-03 0.824664 0.262E-02 0.022919 0.744E-04 3589.6119 + 81 -263.535905 0.405E-03 0.824846 0.259E-02 0.022921 0.735E-04 3604.3010 + 82 -263.535869 0.401E-03 0.824582 0.257E-02 0.022916 0.727E-04 3638.7339 + 83 -263.535946 0.404E-03 0.825159 0.261E-02 0.022929 0.730E-04 3646.0113 + 84 -263.535992 0.402E-03 0.825356 0.258E-02 0.022940 0.730E-04 3686.9920 + 85 -263.535989 0.397E-03 0.825415 0.255E-02 0.022939 0.721E-04 3713.8933 + 86 -263.535935 0.399E-03 0.825143 0.257E-02 0.022926 0.722E-04 3753.6525 + 87 -263.535926 0.395E-03 0.824984 0.255E-02 0.022926 0.713E-04 3796.8291 + 88 -263.535890 0.392E-03 0.824755 0.253E-02 0.022920 0.708E-04 3804.5106 + 89 -263.535852 0.389E-03 0.824384 0.253E-02 0.022917 0.701E-04 3828.4726 + 90 -263.535810 0.387E-03 0.824239 0.251E-02 0.022907 0.700E-04 3841.2801 + 91 -263.535839 0.384E-03 0.824384 0.248E-02 0.022913 0.695E-04 3891.9782 + 92 -263.535888 0.383E-03 0.824500 0.246E-02 0.022927 0.701E-04 3917.2599 + 93 -263.535886 0.379E-03 0.824217 0.245E-02 0.022934 0.697E-04 3953.9827 + 94 -263.535893 0.375E-03 0.824413 0.243E-02 0.022932 0.690E-04 3962.6615 + 95 -263.535855 0.373E-03 0.824074 0.243E-02 0.022928 0.684E-04 3986.5466 + 96 -263.535908 0.373E-03 0.824584 0.246E-02 0.022932 0.678E-04 4015.2091 + 97 -263.535863 0.371E-03 0.824285 0.245E-02 0.022924 0.676E-04 4060.4664 + 98 -263.535875 0.368E-03 0.824264 0.242E-02 0.022928 0.670E-04 4077.3761 + 99 -263.535892 0.364E-03 0.824382 0.238E-02 0.022931 0.667E-04 4081.0298 + 100 -263.535882 0.360E-03 0.824287 0.236E-02 0.022930 0.661E-04 4104.7370 + 101 -263.535893 0.357E-03 0.824344 0.233E-02 0.022933 0.655E-04 4109.5203 + 102 -263.535869 0.354E-03 0.824250 0.231E-02 0.022927 0.651E-04 4111.0956 + 103 -263.535758 0.368E-03 0.823408 0.244E-02 0.022912 0.662E-04 4158.4143 + 104 -263.535762 0.364E-03 0.823506 0.242E-02 0.022912 0.656E-04 4208.8951 + 105 -263.535728 0.362E-03 0.823228 0.241E-02 0.022906 0.652E-04 4258.1427 + 106 -263.535746 0.359E-03 0.823326 0.239E-02 0.022909 0.647E-04 4264.1110 + 107 -263.535732 0.356E-03 0.823271 0.237E-02 0.022907 0.641E-04 4278.4215 + 108 -263.535712 0.353E-03 0.822923 0.237E-02 0.022909 0.635E-04 4281.3442 + 109 -263.535746 0.352E-03 0.823225 0.237E-02 0.022912 0.630E-04 4300.5001 + 110 -263.535742 0.348E-03 0.823265 0.235E-02 0.022910 0.625E-04 4326.7621 + 111 -263.535756 0.346E-03 0.823264 0.233E-02 0.022915 0.621E-04 4366.1138 + 112 -263.535745 0.343E-03 0.823141 0.231E-02 0.022914 0.616E-04 4378.1811 + 113 -263.535719 0.341E-03 0.823059 0.229E-02 0.022908 0.614E-04 4416.4764 + 114 -263.535679 0.340E-03 0.822781 0.229E-02 0.022901 0.612E-04 4447.8293 + 115 -263.535659 0.338E-03 0.822642 0.227E-02 0.022898 0.608E-04 4474.3690 + 116 -263.535655 0.335E-03 0.822559 0.225E-02 0.022900 0.603E-04 4478.1660 + 117 -263.535650 0.327E-03 0.822687 0.222E-02 0.022894 0.592E-04 4489.0926 + 118 -263.535652 0.325E-03 0.822771 0.220E-02 0.022892 0.588E-04 4504.2872 + 119 -263.535661 0.322E-03 0.822787 0.219E-02 0.022895 0.583E-04 4516.1412 + 120 -263.535686 0.320E-03 0.822983 0.218E-02 0.022897 0.579E-04 4563.2378 + 121 -263.535716 0.319E-03 0.823367 0.219E-02 0.022897 0.574E-04 4569.1772 + 122 -263.535737 0.317E-03 0.823460 0.218E-02 0.022902 0.571E-04 4596.7858 + 123 -263.535795 0.320E-03 0.823876 0.220E-02 0.022910 0.572E-04 4649.3413 + 124 -263.535849 0.322E-03 0.824127 0.219E-02 0.022921 0.577E-04 4695.3172 + 125 -263.535813 0.321E-03 0.823958 0.218E-02 0.022913 0.577E-04 4737.1628 + 126 -263.535832 0.319E-03 0.824007 0.217E-02 0.022917 0.574E-04 4779.6929 + 127 -263.535828 0.317E-03 0.823952 0.215E-02 0.022917 0.570E-04 4794.4995 + 128 -263.535842 0.314E-03 0.824109 0.214E-02 0.022918 0.565E-04 4832.1258 + 129 -263.535848 0.312E-03 0.824207 0.212E-02 0.022917 0.561E-04 4843.2689 + 130 -263.535859 0.310E-03 0.824284 0.211E-02 0.022919 0.557E-04 4846.2334 + 131 -263.535874 0.308E-03 0.824553 0.210E-02 0.022915 0.551E-04 4872.8122 + 132 -263.535886 0.306E-03 0.824671 0.209E-02 0.022916 0.547E-04 4879.6784 + 133 -263.535898 0.304E-03 0.824788 0.208E-02 0.022917 0.543E-04 4890.0663 + 134 -263.535940 0.304E-03 0.825017 0.208E-02 0.022925 0.544E-04 4914.5812 + 135 -263.535905 0.304E-03 0.824719 0.208E-02 0.022921 0.542E-04 4926.0320 + 136 -263.535887 0.302E-03 0.824601 0.207E-02 0.022917 0.539E-04 4956.5211 + 137 -263.535915 0.301E-03 0.824866 0.207E-02 0.022920 0.535E-04 5002.9700 + 138 -263.535905 0.299E-03 0.824822 0.206E-02 0.022917 0.532E-04 5033.0377 + 139 -263.535911 0.297E-03 0.824821 0.204E-02 0.022919 0.528E-04 5041.5301 + 140 -263.535934 0.296E-03 0.824878 0.203E-02 0.022924 0.527E-04 5048.4845 + 141 -263.535917 0.294E-03 0.824737 0.202E-02 0.022923 0.523E-04 5070.9320 + 142 -263.535939 0.290E-03 0.824921 0.200E-02 0.022924 0.509E-04 5100.6909 + 143 -263.535903 0.290E-03 0.824568 0.202E-02 0.022921 0.506E-04 5136.2434 + 144 -263.535886 0.289E-03 0.824440 0.201E-02 0.022918 0.503E-04 5156.5955 + 145 -263.535906 0.287E-03 0.824565 0.200E-02 0.022921 0.501E-04 5166.3898 + 146 -263.535919 0.286E-03 0.824663 0.199E-02 0.022923 0.498E-04 5196.7309 + 147 -263.535912 0.284E-03 0.824626 0.197E-02 0.022922 0.494E-04 5234.4406 + 148 -263.535984 0.291E-03 0.825059 0.201E-02 0.022935 0.507E-04 5243.2964 + 149 -263.535970 0.289E-03 0.824882 0.200E-02 0.022935 0.504E-04 5275.8422 + 150 -263.535948 0.288E-03 0.824768 0.199E-02 0.022930 0.502E-04 5283.3214 + 151 -263.535975 0.287E-03 0.824947 0.199E-02 0.022934 0.501E-04 5306.1658 + 152 -263.535980 0.286E-03 0.825016 0.198E-02 0.022934 0.498E-04 5350.4469 + 153 -263.535957 0.285E-03 0.824834 0.197E-02 0.022930 0.496E-04 5381.7578 + 154 -263.535935 0.284E-03 0.824742 0.196E-02 0.022925 0.495E-04 5427.1973 + 155 -263.535932 0.282E-03 0.824662 0.195E-02 0.022926 0.492E-04 5461.1117 + 156 -263.535913 0.281E-03 0.824604 0.194E-02 0.022921 0.491E-04 5476.0288 + 157 -263.535930 0.280E-03 0.824731 0.194E-02 0.022923 0.484E-04 5500.1093 + 158 -263.535911 0.278E-03 0.824691 0.193E-02 0.022918 0.483E-04 5509.0760 + 159 -263.535884 0.278E-03 0.824425 0.193E-02 0.022916 0.481E-04 5535.4698 + 160 -263.535884 0.276E-03 0.824449 0.192E-02 0.022916 0.478E-04 5559.0551 + 161 -263.535872 0.275E-03 0.824298 0.191E-02 0.022916 0.475E-04 5567.4409 + 162 -263.535854 0.274E-03 0.824152 0.191E-02 0.022913 0.473E-04 5578.7545 + 163 -263.535845 0.272E-03 0.824130 0.190E-02 0.022911 0.470E-04 5615.6433 + 164 -263.535860 0.271E-03 0.824161 0.188E-02 0.022915 0.469E-04 5623.4879 + 165 -263.535848 0.270E-03 0.824132 0.187E-02 0.022911 0.467E-04 5657.0915 + 167 -263.535848 0.266E-03 0.824241 0.186E-02 0.022909 0.462E-04 5680.2998 + 168 -263.535833 0.265E-03 0.824145 0.185E-02 0.022906 0.460E-04 5700.2589 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.290621985713201E-002 + ------- + +.. >>>>> [ RES MEM : 4.833912 GB ] [ VIRT MEM : 16.878094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8720.361180 s ] [ CPU TIME: 1100562.482403 s ] <<<<< .. + +* Number of generators 2621429 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.794785 GB ] [ VIRT MEM : 16.835125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8720.463230 s ] [ CPU TIME: 1100568.877173 s ] <<<<< .. + +* Number of selectors 2621429 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8494766866096035 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40295835 +# PT2 -0.13287473 0.00026531 +# rPT2 -0.12989923 0.00025937 +# +# E+PT2 -263.53583308 0.00026531 +# E+rPT2 -263.53285758 0.00025937 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.786653623477237E-003 + E = -263.402958346802 + Variance = 0.824145326518815 +/- 1.846795729840864E-003 + PT norm = 0.151348009095369 +/- 1.520037653398722E-004 + PT2 = -0.132874731131830 +/- 2.653129822768100E-004 + rPT2 = -0.129899230792036 +/- 2.593717558134175E-004 + E+PT2 = -263.535833077934 +/- 2.653129822768100E-004 + E+rPT2 = -263.532857577594 +/- 2.593717558134175E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.31328502569 + Vee = 295.612176358170 + Vecp = 0.000000000000000E+000 + T = 263.027857047239 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1359 -263.58508713 + -0.1425 -263.58670578 + -0.1546 -263.58459460 + -0.1887 -263.57046498 + -0.2422 -263.56745732 + -0.3077 -263.56503376 + -0.3722 -263.56495224 + =========== =================== + +* Number of unique alpha determinants 362202 +* Number of unique beta determinants 362156 + +.. >>>>> [ RES MEM : 5.402920 GB ] [ VIRT MEM : 17.857967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8753.911100 s ] [ CPU TIME: 1104375.718845 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.245067965239286 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4029583468 0.003787 0.176E-02 + 1 -263.4109679787 0.004273 0.110E-03 + 2 -263.4111402406 0.004358 0.110E-04 + 3 -263.4111793825 0.004507 0.223E-05 + 4 -263.4111853974 0.004551 0.265E-06 + 5 -263.4111861363 0.004556 0.392E-07 + 6 -263.4111862333 0.004560 0.607E-08 + 7 -263.4111862482 0.004564 0.105E-08 + 8 -263.4111862508 0.004565 0.185E-09 + 9 -263.4111862512 0.004566 0.282E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.109818 GB ] [ VIRT MEM : 25.356228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9020.851368 s ] [ CPU TIME: 1135652.543977 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.875397 GB ] [ VIRT MEM : 18.309338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9021.340870 s ] [ CPU TIME: 1135665.250297 s ] <<<<< .. + +* Energy of state 1 -263.4111862512160 +* S^2 of state 1 0.4565554759462426E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.866779 GB ] [ VIRT MEM : 18.309338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9047.095424 s ] [ CPU TIME: 1135981.564789 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.475159 GB ] [ VIRT MEM : 17.296654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9048.758408 s ] [ CPU TIME: 1136126.679935 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4111862512160 + +.. >>>>> [ RES MEM : 6.218384 GB ] [ VIRT MEM : 17.960728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9050.877086 s ] [ CPU TIME: 1136389.699972 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.218384 GB ] [ VIRT MEM : 17.960728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9050.946947 s ] [ CPU TIME: 1136393.665959 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 +* Number of tasks 7515621 +* Number of fragmented tasks 59076 +* Number of threads for PT2 128 +* Memory (Gb) 58.56300007414072 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.535758 0.139E-02 0.785304 0.973E-02 0.021100 0.131E-03 780.7083 + 4 -263.535402 0.101E-02 0.782578 0.717E-02 0.021027 0.118E-03 987.4442 + 5 -263.535218 0.783E-03 0.780719 0.573E-02 0.020981 0.101E-03 1191.4318 + 6 -263.535173 0.632E-03 0.779004 0.495E-02 0.021007 0.859E-04 1401.1338 + 7 -263.535035 0.549E-03 0.777555 0.442E-02 0.021000 0.723E-04 1609.4883 + 8 -263.534769 0.547E-03 0.775535 0.434E-02 0.020975 0.674E-04 1816.0428 + 9 -263.534852 0.504E-03 0.775864 0.388E-02 0.021002 0.730E-04 2019.5516 + 10 -263.535828 0.110E-02 0.781664 0.690E-02 0.021179 0.194E-03 2100.5386 + 11 -263.535962 0.100E-02 0.783680 0.656E-02 0.021171 0.175E-03 2226.4814 + 12 -263.536054 0.917E-03 0.783190 0.599E-02 0.021207 0.164E-03 2416.0357 + 13 -263.535835 0.871E-03 0.781876 0.566E-02 0.021174 0.154E-03 2579.7454 + 14 -263.535903 0.808E-03 0.782350 0.526E-02 0.021186 0.143E-03 2778.2480 + 15 -263.536102 0.778E-03 0.782941 0.492E-02 0.021233 0.141E-03 2969.5861 + 16 -263.535995 0.735E-03 0.781748 0.476E-02 0.021227 0.132E-03 2994.3761 + 17 -263.536139 0.705E-03 0.782756 0.458E-02 0.021254 0.127E-03 3099.3918 + 18 -263.536371 0.705E-03 0.785637 0.521E-02 0.021258 0.120E-03 3276.8469 + 19 -263.536175 0.700E-03 0.783700 0.534E-02 0.021239 0.115E-03 3466.4967 + 20 -263.536438 0.715E-03 0.784868 0.520E-02 0.021296 0.123E-03 3667.6075 + 21 -263.536593 0.698E-03 0.786725 0.529E-02 0.021299 0.117E-03 3713.8475 + 22 -263.537011 0.788E-03 0.789603 0.582E-02 0.021366 0.130E-03 3868.5189 + 23 -263.536816 0.778E-03 0.788278 0.572E-02 0.021333 0.129E-03 3982.4488 + 24 -263.536815 0.745E-03 0.788724 0.549E-02 0.021321 0.124E-03 4136.3670 + 25 -263.537070 0.759E-03 0.791440 0.594E-02 0.021334 0.119E-03 4258.3446 + 26 -263.537032 0.730E-03 0.791718 0.571E-02 0.021316 0.116E-03 4339.5578 + 27 -263.537252 0.736E-03 0.792853 0.561E-02 0.021360 0.120E-03 4524.9502 + 28 -263.537240 0.704E-03 0.792627 0.539E-02 0.021361 0.115E-03 4708.8360 + 29 -263.537398 0.698E-03 0.794013 0.538E-02 0.021372 0.111E-03 4897.5570 + 30 -263.537565 0.695E-03 0.795102 0.531E-02 0.021397 0.110E-03 5080.2382 + 31 -263.537670 0.680E-03 0.796446 0.531E-02 0.021397 0.107E-03 5180.7346 + 32 -263.537584 0.664E-03 0.795402 0.525E-02 0.021395 0.103E-03 5371.5212 + 33 -263.537478 0.652E-03 0.794814 0.512E-02 0.021379 0.102E-03 5461.6239 + 34 -263.537743 0.687E-03 0.796894 0.539E-02 0.021415 0.105E-03 5647.2421 + 35 -263.537613 0.679E-03 0.796019 0.531E-02 0.021397 0.104E-03 5760.8550 + 36 -263.537722 0.669E-03 0.796998 0.525E-02 0.021407 0.101E-03 5901.0296 + 37 -263.537705 0.651E-03 0.796825 0.511E-02 0.021408 0.986E-04 5967.3111 + 38 -263.537742 0.635E-03 0.797126 0.498E-02 0.021415 0.962E-04 6028.6954 + 39 -263.537751 0.619E-03 0.797261 0.488E-02 0.021415 0.924E-04 6128.2621 + 40 -263.537895 0.621E-03 0.797976 0.481E-02 0.021444 0.947E-04 6265.1759 + 41 -263.537856 0.607E-03 0.797638 0.470E-02 0.021438 0.925E-04 6434.0397 + 42 -263.537753 0.601E-03 0.797098 0.462E-02 0.021418 0.925E-04 6611.9778 + 43 -263.537846 0.594E-03 0.797815 0.457E-02 0.021429 0.911E-04 6788.3865 + 44 -263.537977 0.595E-03 0.799227 0.468E-02 0.021437 0.893E-04 6818.4587 + 45 -263.537946 0.583E-03 0.799245 0.458E-02 0.021428 0.878E-04 6934.4292 + 46 -263.537950 0.570E-03 0.799325 0.448E-02 0.021423 0.860E-04 6960.5493 + 47 -263.538100 0.597E-03 0.799524 0.448E-02 0.021469 0.966E-04 7142.9234 + 48 -263.538189 0.591E-03 0.800085 0.443E-02 0.021484 0.957E-04 7247.1315 + 49 -263.538052 0.595E-03 0.799275 0.441E-02 0.021458 0.971E-04 7329.8825 + 50 -263.538101 0.585E-03 0.799645 0.434E-02 0.021467 0.955E-04 7491.2027 + 51 -263.537914 0.603E-03 0.798299 0.446E-02 0.021441 0.971E-04 7596.3015 + 52 -263.537961 0.593E-03 0.798386 0.437E-02 0.021454 0.961E-04 7682.3645 + 53 -263.537938 0.582E-03 0.798139 0.430E-02 0.021457 0.943E-04 7742.5900 + 54 -263.538001 0.575E-03 0.798419 0.423E-02 0.021471 0.936E-04 7894.5887 + 55 -263.537956 0.566E-03 0.798524 0.415E-02 0.021455 0.933E-04 7988.0558 + 56 -263.537935 0.556E-03 0.798111 0.410E-02 0.021460 0.917E-04 8019.6959 + 57 -263.537951 0.547E-03 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253 -263.538193 0.263E-03 0.799134 0.183E-02 0.021517 0.445E-04 19390.6218 + 254 -263.538199 0.262E-03 0.799187 0.182E-02 0.021517 0.443E-04 19417.7181 + 255 -263.538210 0.261E-03 0.799358 0.182E-02 0.021516 0.441E-04 19474.1671 + 256 -263.538173 0.256E-03 0.799085 0.180E-02 0.021511 0.431E-04 19500.6953 + 257 -263.538184 0.256E-03 0.799194 0.179E-02 0.021512 0.430E-04 19564.3697 + 258 -263.538177 0.255E-03 0.799111 0.179E-02 0.021511 0.428E-04 19640.3297 + 259 -263.538185 0.254E-03 0.799196 0.178E-02 0.021512 0.427E-04 19672.2415 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.151205647699504E-002 + ------- + +.. >>>>> [ RES MEM : 7.412548 GB ] [ VIRT MEM : 19.028511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28759.451521 s ] [ CPU TIME: 3648733.671799 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.412548 GB ] [ VIRT MEM : 19.028511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28759.548685 s ] [ CPU TIME: 3648733.768834 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8563778436177780 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41118625 +# PT2 -0.12699921 0.00025378 +# rPT2 -0.12432473 0.00024844 +# +# E+PT2 -263.53818546 0.00025378 +# E+rPT2 -263.53551098 0.00024844 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.565554759462426E-003 + E = -263.411186251216 + Variance = 0.799195646824675 +/- 1.782992949383206E-003 + PT norm = 0.146669889469499 +/- 1.454326522341623E-004 + PT2 = -0.126999209848342 +/- 2.537807866379106E-004 + rPT2 = -0.124324729251203 +/- 2.484364085854779E-004 + E+PT2 = -263.538185461064 +/- 2.537807866379106E-004 + E+rPT2 = -263.535510980467 +/- 2.484364085854779E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.33923398693 + Vee = 295.605202075085 + Vecp = 0.000000000000000E+000 + T = 263.052552387146 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1299 -263.59468822 + -0.1359 -263.58981758 + -0.1425 -263.58881968 + -0.1546 -263.58625870 + -0.1887 -263.57306634 + -0.2422 -263.56907819 + -0.3077 -263.56632419 + =========== =================== + +* Number of unique alpha determinants 589242 +* Number of unique beta determinants 589253 + +.. >>>>> [ RES MEM : 8.065693 GB ] [ VIRT MEM : 21.069180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28884.624148 s ] [ CPU TIME: 3662824.234870 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.78059368580580 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4111862512 0.004566 0.181E-02 + 1 -263.4196916727 0.005181 0.124E-03 + 2 -263.4198486219 0.005232 0.101E-04 + 3 -263.4198802592 0.005341 0.208E-05 + 4 -263.4198854333 0.005371 0.314E-06 + 5 -263.4198863070 0.005368 0.589E-07 + 6 -263.4198864593 0.005367 0.107E-07 + 7 -263.4198864873 0.005369 0.212E-08 + 8 -263.4198864934 0.005371 0.498E-09 + 9 -263.4198864947 0.005372 0.843E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.447300 GB ] [ VIRT MEM : 35.052425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29944.809402 s ] [ CPU TIME: 3784581.522502 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.900368 GB ] [ VIRT MEM : 20.872719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29945.902484 s ] [ CPU TIME: 3784590.225961 s ] <<<<< .. + +* Energy of state 1 -263.4198864947182 +* S^2 of state 1 0.5372093239424355E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.889992 GB ] [ VIRT MEM : 20.872719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30001.921397 s ] [ CPU TIME: 3785158.235270 s ] <<<<< .. + +* Number of generators 10485736 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.456036 GB ] [ VIRT MEM : 19.233788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30005.398721 s ] [ CPU TIME: 3785380.593951 s ] <<<<< .. + +* Number of selectors 10485736 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4198864947182 + +.. >>>>> [ RES MEM : 8.267815 GB ] [ VIRT MEM : 20.055882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30009.746298 s ] [ CPU TIME: 3785841.447485 s ] <<<<< .. + +* Number of generators 10485736 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.267815 GB ] [ VIRT MEM : 20.055882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30009.936729 s ] [ CPU TIME: 3785841.637741 s ] <<<<< .. + +* Number of selectors 10485736 +* pt2_n_tasks_max 870 +* Number of tasks 13771844 +* Number of fragmented tasks 60173 +* Number of threads for PT2 128 +* Memory (Gb) 58.37630896538496 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.534864 0.157E-02 0.724382 0.122E-01 0.019440 0.223E-03 421.0446 + 4 -263.536408 0.199E-02 0.738614 0.176E-01 0.019560 0.199E-03 479.3255 + 5 -263.537783 0.210E-02 0.749789 0.179E-01 0.019718 0.225E-03 543.2863 + 6 -263.537513 0.172E-02 0.749127 0.144E-01 0.019660 0.191E-03 596.8573 + 7 -263.537081 0.151E-02 0.748912 0.121E-01 0.019536 0.206E-03 646.9770 + 8 -263.537617 0.140E-02 0.755953 0.127E-01 0.019528 0.171E-03 712.6493 + 9 -263.537487 0.124E-02 0.753890 0.113E-01 0.019530 0.150E-03 778.2172 + 10 -263.537571 0.111E-02 0.754310 0.101E-01 0.019543 0.135E-03 811.5148 + 11 -263.537906 0.106E-02 0.758725 0.102E-01 0.019547 0.121E-03 832.8162 + 12 -263.537955 0.963E-03 0.759876 0.935E-02 0.019541 0.111E-03 885.1287 + 13 -263.538467 0.103E-02 0.763151 0.921E-02 0.019629 0.136E-03 924.2769 + 14 -263.538162 0.999E-03 0.760022 0.909E-02 0.019603 0.128E-03 975.3644 + 15 -263.537526 0.113E-02 0.754715 0.100E-01 0.019523 0.145E-03 1022.7077 + 16 -263.537759 0.107E-02 0.754933 0.935E-02 0.019589 0.147E-03 1027.9449 + 17 -263.537744 0.101E-02 0.755775 0.882E-02 0.019567 0.140E-03 1063.7385 + 18 -263.538132 0.103E-02 0.757812 0.856E-02 0.019636 0.150E-03 1103.7650 + 19 -263.538130 0.971E-03 0.757724 0.809E-02 0.019634 0.141E-03 1167.1822 + 20 -263.538009 0.929E-03 0.756373 0.779E-02 0.019627 0.134E-03 1206.5072 + 21 -263.538054 0.884E-03 0.756455 0.741E-02 0.019642 0.128E-03 1221.8964 + 22 -263.538198 0.855E-03 0.757951 0.722E-02 0.019654 0.123E-03 1255.8061 + 23 -263.538443 0.853E-03 0.759448 0.706E-02 0.019696 0.125E-03 1283.7777 + 24 -263.538758 0.895E-03 0.761080 0.700E-02 0.019756 0.138E-03 1317.0039 + 25 -263.538877 0.866E-03 0.762130 0.680E-02 0.019768 0.133E-03 1356.1071 + 26 -263.538511 0.910E-03 0.759649 0.699E-02 0.019715 0.138E-03 1372.7370 + 27 -263.538442 0.878E-03 0.758916 0.677E-02 0.019709 0.133E-03 1421.7261 + 28 -263.538230 0.873E-03 0.757103 0.677E-02 0.019682 0.131E-03 1473.5116 + 29 -263.538566 0.908E-03 0.759478 0.696E-02 0.019730 0.136E-03 1519.7627 + 30 -263.538661 0.882E-03 0.759839 0.673E-02 0.019751 0.133E-03 1553.5447 + 31 -263.538559 0.859E-03 0.759774 0.651E-02 0.019723 0.131E-03 1591.3238 + 32 -263.538517 0.832E-03 0.759562 0.630E-02 0.019716 0.127E-03 1628.8039 + 33 -263.538486 0.807E-03 0.759559 0.611E-02 0.019706 0.124E-03 1653.7891 + 34 -263.538452 0.784E-03 0.759042 0.594E-02 0.019708 0.120E-03 1704.6178 + 35 -263.538451 0.754E-03 0.758707 0.573E-02 0.019717 0.116E-03 1727.7282 + 36 -263.538598 0.748E-03 0.760177 0.576E-02 0.019727 0.113E-03 1752.5272 + 37 -263.538676 0.732E-03 0.761005 0.566E-02 0.019733 0.110E-03 1789.0069 + 38 -263.538477 0.739E-03 0.759591 0.569E-02 0.019702 0.112E-03 1798.0646 + 39 -263.538675 0.747E-03 0.761141 0.576E-02 0.019727 0.112E-03 1844.1842 + 40 -263.538766 0.734E-03 0.761052 0.561E-02 0.019762 0.115E-03 1912.4560 + 42 -263.538537 0.743E-03 0.759574 0.566E-02 0.019723 0.115E-03 1968.8952 + 43 -263.538653 0.734E-03 0.760093 0.555E-02 0.019747 0.115E-03 1990.7394 + 44 -263.538793 0.722E-03 0.761075 0.543E-02 0.019769 0.114E-03 2001.9213 + 45 -263.538817 0.706E-03 0.761513 0.532E-02 0.019765 0.111E-03 2052.5797 + 47 -263.538831 0.679E-03 0.761366 0.513E-02 0.019771 0.107E-03 2081.9379 + 48 -263.538837 0.665E-03 0.761487 0.503E-02 0.019772 0.105E-03 2109.9431 + 49 -263.538870 0.652E-03 0.761684 0.493E-02 0.019777 0.103E-03 2137.8597 + 50 -263.538841 0.639E-03 0.761244 0.485E-02 0.019776 0.101E-03 2169.9752 + 51 -263.538867 0.627E-03 0.761436 0.475E-02 0.019781 0.987E-04 2246.6933 + 53 -263.539032 0.617E-03 0.762516 0.466E-02 0.019808 0.971E-04 2260.2762 + 54 -263.539110 0.611E-03 0.763187 0.463E-02 0.019817 0.957E-04 2280.6846 + 55 -263.539113 0.599E-03 0.763130 0.454E-02 0.019817 0.939E-04 2306.2372 + 56 -263.539115 0.589E-03 0.763217 0.446E-02 0.019816 0.922E-04 2312.6214 + 57 -263.539028 0.585E-03 0.762544 0.443E-02 0.019804 0.914E-04 2314.7933 + 58 -263.539036 0.575E-03 0.762660 0.436E-02 0.019805 0.898E-04 2358.6357 + 60 -263.539238 0.573E-03 0.764996 0.453E-02 0.019816 0.871E-04 2381.4673 + 61 -263.539317 0.575E-03 0.765533 0.453E-02 0.019828 0.865E-04 2398.9164 + 62 -263.539284 0.566E-03 0.765344 0.446E-02 0.019823 0.852E-04 2411.4423 + 63 -263.539333 0.559E-03 0.765750 0.441E-02 0.019828 0.840E-04 2444.6548 + 64 -263.539358 0.551E-03 0.765699 0.434E-02 0.019837 0.832E-04 2457.2391 + 65 -263.539254 0.552E-03 0.764958 0.434E-02 0.019823 0.833E-04 2458.4871 + 67 -263.539301 0.538E-03 0.764769 0.421E-02 0.019843 0.828E-04 2502.2309 + 69 -263.539232 0.524E-03 0.764262 0.410E-02 0.019833 0.807E-04 2538.2324 + 71 -263.539355 0.514E-03 0.764973 0.402E-02 0.019855 0.791E-04 2575.0715 + 72 -263.539299 0.510E-03 0.764606 0.398E-02 0.019845 0.786E-04 2584.8032 + 73 -263.539332 0.504E-03 0.765018 0.394E-02 0.019847 0.775E-04 2593.6242 + 74 -263.539416 0.504E-03 0.765590 0.393E-02 0.019859 0.774E-04 2632.4954 + 75 -263.539412 0.497E-03 0.765601 0.388E-02 0.019858 0.764E-04 2648.4158 + 76 -263.539349 0.495E-03 0.765245 0.384E-02 0.019846 0.762E-04 2657.9475 + 77 -263.539254 0.498E-03 0.764637 0.384E-02 0.019830 0.770E-04 2695.9231 + 78 -263.539313 0.495E-03 0.765109 0.382E-02 0.019837 0.763E-04 2715.3692 + 79 -263.539358 0.491E-03 0.765578 0.380E-02 0.019841 0.754E-04 2728.8824 + 80 -263.539353 0.484E-03 0.765509 0.375E-02 0.019841 0.745E-04 2763.7875 + 81 -263.539368 0.478E-03 0.765446 0.369E-02 0.019846 0.739E-04 2771.6354 + 82 -263.539488 0.487E-03 0.766261 0.374E-02 0.019866 0.757E-04 2806.4109 + 84 -263.539355 0.485E-03 0.765402 0.371E-02 0.019845 0.756E-04 2823.0555 + 85 -263.539353 0.479E-03 0.765395 0.366E-02 0.019845 0.747E-04 2850.5163 + 86 -263.539335 0.473E-03 0.765302 0.362E-02 0.019842 0.739E-04 2868.8151 + 87 -263.539349 0.468E-03 0.765444 0.358E-02 0.019842 0.730E-04 2913.0374 + 89 -263.539413 0.460E-03 0.765588 0.350E-02 0.019858 0.724E-04 2931.4506 + 91 -263.539329 0.454E-03 0.765331 0.343E-02 0.019839 0.721E-04 2968.9371 + 92 -263.539303 0.450E-03 0.765468 0.340E-02 0.019829 0.720E-04 2985.3752 + 93 -263.539215 0.454E-03 0.764882 0.341E-02 0.019815 0.725E-04 3010.4854 + 94 -263.539278 0.447E-03 0.765391 0.337E-02 0.019824 0.714E-04 3012.4580 + 95 -263.539242 0.444E-03 0.764950 0.337E-02 0.019823 0.706E-04 3033.8431 + 96 -263.539238 0.439E-03 0.764913 0.333E-02 0.019823 0.699E-04 3048.5395 + 97 -263.539270 0.436E-03 0.765057 0.330E-02 0.019829 0.695E-04 3082.9195 + 98 -263.539305 0.433E-03 0.765157 0.327E-02 0.019837 0.693E-04 3085.3967 + 99 -263.539250 0.432E-03 0.764809 0.325E-02 0.019828 0.692E-04 3091.6940 + 100 -263.539288 0.429E-03 0.765116 0.324E-02 0.019833 0.687E-04 3120.4064 + 101 -263.539338 0.428E-03 0.765508 0.323E-02 0.019840 0.683E-04 3123.0518 + 103 -263.539249 0.424E-03 0.765190 0.317E-02 0.019820 0.685E-04 3153.5449 + 104 -263.539222 0.421E-03 0.764976 0.315E-02 0.019817 0.679E-04 3192.7249 + 105 -263.539326 0.430E-03 0.765464 0.316E-02 0.019838 0.704E-04 3217.7165 + 106 -263.539343 0.426E-03 0.765640 0.313E-02 0.019839 0.698E-04 3234.7106 + 107 -263.539345 0.422E-03 0.765668 0.310E-02 0.019839 0.691E-04 3248.3884 + 109 -263.539322 0.415E-03 0.765590 0.305E-02 0.019833 0.688E-04 3251.1555 + 110 -263.539350 0.412E-03 0.765664 0.302E-02 0.019841 0.686E-04 3273.2035 + 111 -263.539329 0.409E-03 0.765582 0.299E-02 0.019835 0.682E-04 3284.4443 + 112 -263.539346 0.406E-03 0.765763 0.297E-02 0.019836 0.676E-04 3305.6547 + 113 -263.539401 0.406E-03 0.766183 0.297E-02 0.019844 0.675E-04 3320.4884 + 114 -263.539416 0.403E-03 0.766306 0.295E-02 0.019846 0.669E-04 3359.4624 + 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0.770786 0.176E-02 0.019905 0.397E-04 5686.0621 + 305 -263.539962 0.242E-03 0.770626 0.175E-02 0.019907 0.396E-04 5687.9267 + 306 -263.539947 0.242E-03 0.770489 0.175E-02 0.019905 0.395E-04 5702.4861 + 307 -263.539943 0.241E-03 0.770432 0.175E-02 0.019906 0.394E-04 5715.5249 + 308 -263.539938 0.240E-03 0.770351 0.174E-02 0.019906 0.392E-04 5733.5307 + 309 -263.539948 0.240E-03 0.770396 0.174E-02 0.019908 0.391E-04 5734.6354 + 310 -263.539950 0.239E-03 0.770420 0.173E-02 0.019907 0.390E-04 5759.8555 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.990669242067231E-002 + ------- + +.. >>>>> [ RES MEM : 10.540997 GB ] [ VIRT MEM : 22.260571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35812.114263 s ] [ CPU TIME: 4449767.272862 s ] <<<<< .. + +* Number of generators 10485736 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.484203 GB ] [ VIRT MEM : 22.200012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35812.392008 s ] [ CPU TIME: 4449767.550397 s ] <<<<< .. + +* Number of selectors 10485736 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41988649 +# PT2 -0.12006274 0.00023809 +# rPT2 -0.11771934 0.00023344 +# +# E+PT2 -263.53994924 0.00023809 +# E+rPT2 -263.53760584 0.00023344 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.372093239424355E-003 + E = -263.419886494718 + Variance = 0.770433205845768 +/- 1.726986523682619E-003 + PT norm = 0.141091078458818 +/- 1.378449902320750E-004 + PT2 = -0.120062744945725 +/- 2.380879007526957E-004 + rPT2 = -0.117719342208418 +/- 2.334408652497532E-004 + E+PT2 = -263.539949239664 +/- 2.380879007526957E-004 + E+rPT2 = -263.537605836927 +/- 2.334408652497532E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.36709771514 + Vee = 295.598576429218 + Vecp = 0.000000000000000E+000 + T = 263.078341517729 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1243 -263.57493978 + -0.1299 -263.58338295 + -0.1359 -263.58494583 + -0.1425 -263.58595190 + -0.1546 -263.58524168 + -0.1887 -263.57459672 + -0.2422 -263.57025713 + =========== =================== + +Wall time: 9:57:09 + diff --git a/output/pyridazine.locfci.out b/output/pyridazine.locfci.out new file mode 100644 index 0000000..c16d0d5 --- /dev/null +++ b/output/pyridazine.locfci.out @@ -0,0 +1,7996 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyridazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 24:08:59 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridazine + + +Task server running : tcp://10.131.9.89:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000305 s ] [ CPU TIME: 0.028562 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016319 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038343 s ] [ CPU TIME: 0.260622 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053326 s ] [ CPU TIME: 2.155336 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055686 s ] [ CPU TIME: 2.456608 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057974 s ] [ CPU TIME: 2.745956 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062102 s ] [ CPU TIME: 3.263637 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062813 s ] [ CPU TIME: 3.356142 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063645 s ] [ CPU TIME: 3.460304 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067872 s ] [ CPU TIME: 3.959611 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016972 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071816 s ] [ CPU TIME: 4.439472 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076275 s ] [ CPU TIME: 4.962199 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077507 s ] [ CPU TIME: 5.119032 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017174 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081633 s ] [ CPU TIME: 5.635923 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157979 s ] [ CPU TIME: 11.210381 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160730 s ] [ CPU TIME: 11.565270 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175054 s ] [ CPU TIME: 13.386027 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.178972 s ] [ CPU TIME: 13.882960 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.239701 s ] [ CPU TIME: 21.597401 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0790 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.952541351318 MB + Number of AO integrals : 9789809 + cpu time : 343.914059000000 s + wall time : 3.21601295471191 s ( x 106.938020413169 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.158562 GB ] [ VIRT MEM : 8.947216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.279371 s ] [ CPU TIME: 346.710602 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082508 GB ] [ VIRT MEM : 12.633194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.410237 s ] [ CPU TIME: 354.929432 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.082508 GB ] [ VIRT MEM : 12.633194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.413114 s ] [ CPU TIME: 355.299687 s ] <<<<< .. + + 70.00000 % in 3.90774607658386 s 284.076457977295 MB + Molecular integrals provided: + Size of MO map 283.976036071777 MB + Number of MO integrals: 14869395 + cpu time : 458.234673000000 s + wall time : 5.23789811134338 s ( x 87.4844571733135 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.106457 GB ] [ VIRT MEM : 10.021069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.514440 s ] [ CPU TIME: 805.214143 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.106457 GB ] [ VIRT MEM : 10.021069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.516144 s ] [ CPU TIME: 805.431107 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.106457 GB ] [ VIRT MEM : 10.021069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.526882 s ] [ CPU TIME: 806.795373 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.106457 GB ] [ VIRT MEM : 10.021069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.527838 s ] [ CPU TIME: 806.917394 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.109402 GB ] [ VIRT MEM : 10.024055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.531485 s ] [ CPU TIME: 807.383160 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110149 GB ] [ VIRT MEM : 10.024055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.538030 s ] [ CPU TIME: 808.213502 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.110149 GB ] [ VIRT MEM : 10.024055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.538752 s ] [ CPU TIME: 808.308828 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.108486 GB ] [ VIRT MEM : 12.151016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.823476 s ] [ CPU TIME: 842.787299 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.108486 GB ] [ VIRT MEM : 12.151016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.824285 s ] [ CPU TIME: 842.874604 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.108486 GB ] [ VIRT MEM : 12.151016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.826554 s ] [ CPU TIME: 843.109074 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.116482 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.923149 s ] [ CPU TIME: 855.209728 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.116482 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.037006 s ] [ CPU TIME: 869.781402 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.116482 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.061065 s ] [ CPU TIME: 872.837965 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.116871 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.174203 s ] [ CPU TIME: 887.317844 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.117023 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.175463 s ] [ CPU TIME: 887.478215 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.117023 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.175707 s ] [ CPU TIME: 887.510582 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702932734800 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.117023 GB ] [ VIRT MEM : 12.211124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.176822 s ] [ CPU TIME: 887.651654 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122128 GB ] [ VIRT MEM : 12.218021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.228542 s ] [ CPU TIME: 894.221247 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.257214 s ] [ CPU TIME: 897.855641 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.258063 s ] [ CPU TIME: 897.963170 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.258721 s ] [ CPU TIME: 898.049718 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.259547 s ] [ CPU TIME: 898.152749 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.260407 s ] [ CPU TIME: 898.262434 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.261112 s ] [ CPU TIME: 898.353049 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.261778 s ] [ CPU TIME: 898.439654 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.262516 s ] [ CPU TIME: 898.531320 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.263258 s ] [ CPU TIME: 898.625991 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.122478 GB ] [ VIRT MEM : 12.218155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.263991 s ] [ CPU TIME: 898.718923 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.158710 GB ] [ VIRT MEM : 12.265076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.279736 s ] [ CPU TIME: 900.693990 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.158756 GB ] [ VIRT MEM : 12.265076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.285782 s ] [ CPU TIME: 901.463352 s ] <<<<< .. + +* Energy of state 1 -262.6673935752223 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.158871 GB ] [ VIRT MEM : 12.265263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.761069 s ] [ CPU TIME: 941.240762 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.158871 GB ] [ VIRT MEM : 12.265263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.761846 s ] [ CPU TIME: 941.341682 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.158871 GB ] [ VIRT MEM : 12.265263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.762635 s ] [ CPU TIME: 941.441135 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.158871 GB ] [ VIRT MEM : 12.265263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.763491 s ] [ CPU TIME: 941.550060 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.159473 GB ] [ VIRT MEM : 12.268250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.764158 s ] [ CPU TIME: 941.635591 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.159698 GB ] [ VIRT MEM : 12.275242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.765389 s ] [ CPU TIME: 941.792298 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.6673935752223 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.162449 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.807503 s ] [ CPU TIME: 945.288187 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.162659 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.069062 s ] [ CPU TIME: 967.834682 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.162659 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.069908 s ] [ CPU TIME: 967.835075 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.162659 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.074510 s ] [ CPU TIME: 967.835364 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.162659 GB ] [ VIRT MEM : 12.278732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.096246 s ] [ CPU TIME: 967.835664 s ] <<<<< .. + + Overlap of perturbed states: + 0.215381135630377 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4023776851399373E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.66739358 +# PT2 -0.75205875 0.00000000 +# rPT2 -0.61878429 0.00000000 +# +# E+PT2 -263.41945232 0.00000000 +# E+rPT2 -263.28617786 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.667393575222 + Variance = 2.75867813823498 +/- 0.000000000000000E+000 + PT norm = 0.464091731913398 +/- 0.000000000000000E+000 + PT2 = -0.752058747603584 +/- 0.000000000000000E+000 + rPT2 = -0.618784285485488 +/- 0.000000000000000E+000 + E+PT2 = -263.419452322826 +/- 0.000000000000000E+000 + E+rPT2 = -263.286177860708 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.162907 GB ] [ VIRT MEM : 12.278736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.570376 s ] [ CPU TIME: 968.311408 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 = 208.270293273480 + Ven = -1030.24512536984 + Vee = 296.725920018941 + Vecp = 0.000000000000000E+000 + T = 262.581518502201 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.172520 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.060152 s ] [ CPU TIME: 1023.870817 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.172523 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.065732 s ] [ CPU TIME: 1024.575672 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.172523 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.165148 s ] [ CPU TIME: 1037.191638 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.172523 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.415220 s ] [ CPU TIME: 1068.930548 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.173294 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.439689 s ] [ CPU TIME: 1072.040693 s ] <<<<< .. + +* Energy of state 1 -262.7018004049569 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.173424 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.024349 s ] [ CPU TIME: 1132.737630 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 2.173424 GB ] [ VIRT MEM : 12.325657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.024741 s ] [ CPU TIME: 1132.790529 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7018004049569 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.200083744766139 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5133560697305395E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70180040 +# PT2 -0.70804848 0.00000000 +# rPT2 -0.58999923 0.00000000 +# +# E+PT2 -263.40984889 0.00000000 +# E+rPT2 -263.29179963 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.701800404957 + Variance = 2.64099735996848 +/- 0.000000000000000E+000 + PT norm = 0.447307215195707 +/- 0.000000000000000E+000 + PT2 = -0.708048483737639 +/- 0.000000000000000E+000 + rPT2 = -0.589999228658511 +/- 0.000000000000000E+000 + E+PT2 = -263.409848888695 +/- 0.000000000000000E+000 + E+rPT2 = -263.291799633615 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.28740714838 + Vee = 296.672970646799 + Vecp = 0.000000000000000E+000 + T = 262.642342823144 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6188 -263.40702753 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.181293 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.027470 s ] [ CPU TIME: 1212.536589 s ] <<<<< .. + +* Energy of state 1 -262.7363039287497 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.181374 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.313335 s ] [ CPU TIME: 1352.647299 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 2.181374 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.314619 s ] [ CPU TIME: 1352.759008 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7363039287497 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.186411297032674 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1055335031434276 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73630393 +# PT2 -0.66799991 0.00000000 +# rPT2 -0.56304244 0.00000000 +# +# E+PT2 -263.40430383 0.00000000 +# E+rPT2 -263.29934636 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.736303928750 + Variance = 2.53119972521760 +/- 0.000000000000000E+000 + PT norm = 0.431753745823559 +/- 0.000000000000000E+000 + PT2 = -0.667999905795649 +/- 0.000000000000000E+000 + rPT2 = -0.563042435170990 +/- 0.000000000000000E+000 + E+PT2 = -263.404303834545 +/- 0.000000000000000E+000 + E+rPT2 = -263.299346363921 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.33557368755 + Vee = 296.628464299397 + Vecp = 0.000000000000000E+000 + T = 262.700512185919 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5900 -263.45697377 + -0.6188 -263.43169427 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.182137 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.799983 s ] [ CPU TIME: 1467.237104 s ] <<<<< .. + +* Energy of state 1 -262.7693658517099 +* S^2 of state 1 0.1041380574582016E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.182209 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.562501 s ] [ CPU TIME: 1539.470290 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + +.. >>>>> [ RES MEM : 2.182209 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.563436 s ] [ CPU TIME: 1539.601213 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7693658517099 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.171558912539025 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1553781806931344 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76936585 +# PT2 -0.63361628 0.00000000 +# rPT2 -0.54083177 0.00000000 +# +# E+PT2 -263.40298213 0.00000000 +# E+rPT2 -263.31019762 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.041380574582016E-002 + E = -262.769365851710 + Variance = 2.46538486096728 +/- 0.000000000000000E+000 + PT norm = 0.414196707542473 +/- 0.000000000000000E+000 + PT2 = -0.633616277910046 +/- 0.000000000000000E+000 + rPT2 = -0.540831767936330 +/- 0.000000000000000E+000 + E+PT2 = -263.402982129620 +/- 0.000000000000000E+000 + E+rPT2 = -263.310197619646 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.37400306978 + Vee = 296.589255716571 + Vecp = 0.000000000000000E+000 + T = 262.745088228022 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5630 -263.57442668 + -0.5900 -263.50985341 + -0.6188 -263.47127710 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.185753 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.899485 s ] [ CPU TIME: 1639.217760 s ] <<<<< .. + +* Energy of state 1 -262.8063684169256 +* S^2 of state 1 0.1008500512855484E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.185795 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.446514 s ] [ CPU TIME: 1700.969959 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 2.185795 GB ] [ VIRT MEM : 12.327927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.447381 s ] [ CPU TIME: 1701.082925 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8063684169256 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.159723744560133 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2096533850781475 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.80636842 +# PT2 -0.59674243 0.00000000 +# rPT2 -0.51455567 0.00000000 +# +# E+PT2 -263.40311084 0.00000000 +# E+rPT2 -263.32092409 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.008500512855484E-002 + E = -262.806368416926 + Variance = 2.35508760616284 +/- 0.000000000000000E+000 + PT norm = 0.399654531514573 +/- 0.000000000000000E+000 + PT2 = -0.596742426621560 +/- 0.000000000000000E+000 + rPT2 = -0.514555668469043 +/- 0.000000000000000E+000 + E+PT2 = -263.403110843547 +/- 0.000000000000000E+000 + E+rPT2 = -263.320924085395 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.32479016836 + Vee = 296.492853975456 + Vecp = 0.000000000000000E+000 + T = 262.755274502497 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5408 -263.53097671 + -0.5630 -263.54963547 + -0.5900 -263.52311370 + -0.6188 -263.49326568 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.189484 GB ] [ VIRT MEM : 12.486172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.450095 s ] [ CPU TIME: 1785.532100 s ] <<<<< .. + +* Energy of state 1 -262.8454590895454 +* S^2 of state 1 0.1010319694589088E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.189850 GB ] [ VIRT MEM : 12.486172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.137157 s ] [ CPU TIME: 1864.018876 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 48 +* Number of unique alpha determinants 48 + +.. >>>>> [ RES MEM : 2.189861 GB ] [ VIRT MEM : 12.486172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.137630 s ] [ CPU TIME: 1864.081108 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8454590895454 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.144975225609321 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2665435763197477 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.84545909 +# PT2 -0.55321149 0.00000000 +# rPT2 -0.48316459 0.00000000 +# +# E+PT2 -263.39867057 0.00000000 +# E+rPT2 -263.32862368 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.010319694589088E-003 + E = -262.845459089545 + Variance = 2.23920127524356 +/- 0.000000000000000E+000 + PT norm = 0.380756123534897 +/- 0.000000000000000E+000 + PT2 = -0.553211485067489 +/- 0.000000000000000E+000 + rPT2 = -0.483164589673184 +/- 0.000000000000000E+000 + E+PT2 = -263.398670574613 +/- 0.000000000000000E+000 + E+rPT2 = -263.328623679219 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.33833324971 + Vee = 296.428884964463 + Vecp = 0.000000000000000E+000 + T = 262.793695922222 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5146 -263.44713414 + -0.5408 -263.48256092 + -0.5630 -263.50726219 + -0.5900 -263.50459969 + -0.6188 -263.49020958 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.192490 GB ] [ VIRT MEM : 12.664059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.264648 s ] [ CPU TIME: 1982.637257 s ] <<<<< .. + +* Energy of state 1 -262.8860843192207 +* S^2 of state 1 0.7157484895724856E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.192490 GB ] [ VIRT MEM : 12.664059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.770314 s ] [ CPU TIME: 2034.993805 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 87 +* Number of unique alpha determinants 87 + +.. >>>>> [ RES MEM : 2.192490 GB ] [ VIRT MEM : 12.664059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.770823 s ] [ CPU TIME: 2035.060752 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8860843192207 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.131786387888019 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3229574830667239 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.88608432 +# PT2 -0.51299436 0.00000000 +# rPT2 -0.45326076 0.00000000 +# +# E+PT2 -263.39907867 0.00000000 +# E+rPT2 -263.33934508 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 7.157484895724856E-003 + E = -262.886084319221 + Variance = 2.12336498180748 +/- 0.000000000000000E+000 + PT norm = 0.363023949468929 +/- 0.000000000000000E+000 + PT2 = -0.512994355270286 +/- 0.000000000000000E+000 + rPT2 = -0.453260757294991 +/- 0.000000000000000E+000 + E+PT2 = -263.399078674491 +/- 0.000000000000000E+000 + E+rPT2 = -263.339345076516 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.35642609189 + Vee = 296.374428818614 + Vecp = 0.000000000000000E+000 + T = 262.825619680575 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4832 -263.50185230 + -0.5146 -263.47476431 + -0.5408 -263.48542566 + -0.5630 -263.49979775 + -0.5900 -263.49987629 + -0.6188 -263.49096537 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.198208 GB ] [ VIRT MEM : 12.893150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.502481 s ] [ CPU TIME: 2217.588890 s ] <<<<< .. + +* Energy of state 1 -262.9364055568712 +* S^2 of state 1 0.2059184861855191E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.198273 GB ] [ VIRT MEM : 12.893150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.822010 s ] [ CPU TIME: 2258.017243 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 130 +* Number of unique alpha determinants 130 + +.. >>>>> [ RES MEM : 2.198273 GB ] [ VIRT MEM : 12.893150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.822724 s ] [ CPU TIME: 2258.113566 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9364055568712 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.115338571932975 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3913123728712682 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.93640556 +# PT2 -0.46240993 0.00000000 +# rPT2 -0.41459154 0.00000000 +# +# E+PT2 -263.39881549 0.00000000 +# E+rPT2 -263.35099709 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.059184861855191E-002 + E = -262.936405556871 + Variance = 1.98014283442260 +/- 0.000000000000000E+000 + PT norm = 0.339615329355103 +/- 0.000000000000000E+000 + PT2 = -0.462409931684598 +/- 0.000000000000000E+000 + rPT2 = -0.414591535988218 +/- 0.000000000000000E+000 + E+PT2 = -263.398815488556 +/- 0.000000000000000E+000 + E+rPT2 = -263.350997092859 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.37542750698 + Vee = 296.301315626975 + Vecp = 0.000000000000000E+000 + T = 262.867413049657 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4533 -263.47592403 + -0.4832 -263.48605099 + -0.5146 -263.47776011 + -0.5408 -263.48311643 + -0.5630 -263.49250799 + -0.5900 -263.49399131 + -0.6188 -263.48894237 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.213676 GB ] [ VIRT MEM : 13.426544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.186495 s ] [ CPU TIME: 2539.302766 s ] <<<<< .. + +* Energy of state 1 -262.9952798783051 +* S^2 of state 1 0.2097974103571753E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.213779 GB ] [ VIRT MEM : 13.426544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.231284 s ] [ CPU TIME: 2609.313761 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 226 +* Number of unique alpha determinants 227 + +.. >>>>> [ RES MEM : 2.213779 GB ] [ VIRT MEM : 13.426544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.232031 s ] [ CPU TIME: 2609.412556 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9952798783051 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 9.777280136923071E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4676116738657961 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.99527988 +# PT2 -0.40670712 0.00000000 +# rPT2 -0.37048388 0.00000000 +# +# E+PT2 -263.40198700 0.00000000 +# E+rPT2 -263.36576375 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.097974103571753E-002 + E = -262.995279878305 + Variance = 1.81703120915990 +/- 0.000000000000000E+000 + PT norm = 0.312686426582976 +/- 0.000000000000000E+000 + PT2 = -0.406707122563701 +/- 0.000000000000000E+000 + rPT2 = -0.370483876132132 +/- 0.000000000000000E+000 + E+PT2 = -263.401987000869 +/- 0.000000000000000E+000 + E+rPT2 = -263.365763754437 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.38515707348 + Vee = 296.217731565839 + Vecp = 0.000000000000000E+000 + T = 262.901852355854 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4146 -263.48979686 + -0.4533 -263.48392619 + -0.4832 -263.48662667 + -0.5146 -263.48187018 + -0.5408 -263.48426382 + -0.5630 -263.49006089 + -0.5900 -263.49143191 + =========== =================== + +* Number of unique alpha determinants 365 +* Number of unique beta determinants 366 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.217335 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.957237 s ] [ CPU TIME: 3007.845554 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.958218 s ] [ CPU TIME: 3007.974027 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.959103 s ] [ CPU TIME: 3008.086856 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.963545 s ] [ CPU TIME: 3008.651180 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.967690 s ] [ CPU TIME: 3009.178370 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 13.426552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.967965 s ] [ CPU TIME: 3009.210797 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3857579082250595E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9952798783 0.020980 0.161E-01 + 1 -263.0586687238 0.019974 0.270E-03 + 2 -263.0596924275 0.019598 0.156E-04 + 3 -263.0597612574 0.019389 0.961E-06 + 4 -263.0597652957 0.019352 0.631E-07 + 5 -263.0597655600 0.019354 0.260E-08 + 6 -263.0597655710 0.019353 0.100E-09 + 7 -263.0597655714 0.019352 0.365E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.217758 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.983410 s ] [ CPU TIME: 3011.187546 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.217758 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.983668 s ] [ CPU TIME: 3011.221608 s ] <<<<< .. + +* Energy of state 1 -263.0597655713834 +* S^2 of state 1 0.1935217733496283E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.217819 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.816425 s ] [ CPU TIME: 3094.705247 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 51 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.217819 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.823048 s ] [ CPU TIME: 3095.548766 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0597655713834 + +.. >>>>> [ RES MEM : 2.217819 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.825026 s ] [ CPU TIME: 3095.800920 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 51 + +.. >>>>> [ RES MEM : 2.217819 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.831093 s ] [ CPU TIME: 3096.576614 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493644148111343E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.408511 0.481E-03 1.631630 0.453E-03 0.080853 0.138E-03 1.7074 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.082950028676936E-002 + ------- + +.. >>>>> [ RES MEM : 2.232689 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.073044 s ] [ CPU TIME: 3369.908258 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 51 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.232738 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.079856 s ] [ CPU TIME: 3370.788377 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5472547844286330 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.05976557 +# PT2 -0.34863096 0.00016853 +# rPT2 -0.32255870 0.00015592 +# +# E+PT2 -263.40839653 0.00016853 +# E+rPT2 -263.38232428 0.00015592 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.935217733496283E-002 + E = -263.059765571383 + Variance = 1.63102663199118 +/- 3.819963963310887E-004 + PT norm = 0.284305294158884 +/- 8.367421345435819E-005 + PT2 = -0.348630962928000 +/- 1.685259871217603E-004 + rPT2 = -0.322558704065257 +/- 1.559228232362703E-004 + E+PT2 = -263.408396534311 +/- 1.685259871217603E-004 + E+rPT2 = -263.382324275449 +/- 1.559228232362703E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.39590270624 + Vee = 296.131647959116 + Vecp = 0.000000000000000E+000 + T = 262.934195902259 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3705 -263.49378429 + -0.4146 -263.49206548 + -0.4533 -263.48833971 + -0.4832 -263.48887260 + -0.5146 -263.48557577 + -0.5408 -263.48649511 + -0.5630 -263.49001727 + =========== =================== + +* Number of unique alpha determinants 636 +* Number of unique beta determinants 637 + +.. >>>>> [ RES MEM : 2.232933 GB ] [ VIRT MEM : 13.427608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.354035 s ] [ CPU TIME: 3405.673652 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7072947919368744E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0597655714 0.019352 0.166E-01 + 1 -263.1227424922 0.018260 0.326E-03 + 2 -263.1239116702 0.018791 0.219E-04 + 3 -263.1239967244 0.018981 0.149E-05 + 4 -263.1240025208 0.019006 0.907E-07 + 5 -263.1240028948 0.019007 0.662E-08 + 6 -263.1240029208 0.019006 0.497E-09 + 7 -263.1240029228 0.019005 0.372E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.234364 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.376294 s ] [ CPU TIME: 3408.524549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.234364 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.376546 s ] [ CPU TIME: 3408.560989 s ] <<<<< .. + +* Energy of state 1 -263.1240029228194 +* S^2 of state 1 0.1900545852359565E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.234482 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.847340 s ] [ CPU TIME: 3467.488227 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.234482 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.852802 s ] [ CPU TIME: 3468.184378 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1240029228194 + +.. >>>>> [ RES MEM : 2.234543 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.854826 s ] [ CPU TIME: 3468.444301 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + +.. >>>>> [ RES MEM : 2.234543 GB ] [ VIRT MEM : 13.428833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.859355 s ] [ CPU TIME: 3469.022103 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949058085680008E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.418815 0.144E-03 1.467018 0.253E-02 0.064764 0.169E-04 3.0804 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.479696798193399E-002 + ------- + +.. >>>>> [ RES MEM : 2.283512 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.501786 s ] [ CPU TIME: 3919.442145 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.283512 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.506309 s ] [ CPU TIME: 3920.021590 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6211356299256648 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.12400292 +# PT2 -0.29494689 0.00014430 +# rPT2 -0.27699824 0.00013552 +# +# E+PT2 -263.41894981 0.00014430 +# E+rPT2 -263.40100117 0.00013552 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.900545852359565E-002 + E = -263.124002922819 + Variance = 1.46707377697648 +/- 1.431584931071496E-003 + PT norm = 0.254552485711560 +/- 3.309896226619495E-005 + PT2 = -0.294946888878770 +/- 1.442989329924422E-004 + rPT2 = -0.276998242620629 +/- 1.355177910263269E-004 + E+PT2 = -263.418949811698 +/- 1.442989329924422E-004 + E+rPT2 = -263.401001165440 +/- 1.355177910263269E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.40551303992 + Vee = 296.045658750398 + Vecp = 0.000000000000000E+000 + T = 262.965558093228 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3226 -263.51455282 + -0.3705 -263.50482075 + -0.4146 -263.50019297 + -0.4533 -263.49594662 + -0.4832 -263.49490187 + -0.5146 -263.49179782 + -0.5408 -263.49160324 + =========== =================== + +* Number of unique alpha determinants 1119 +* Number of unique beta determinants 1119 + +.. >>>>> [ RES MEM : 2.284199 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.784867 s ] [ CPU TIME: 3955.397845 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1318874955177307E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1240029228 0.019005 0.160E-01 + 1 -263.1884120581 0.016687 0.362E-03 + 2 -263.1898245593 0.016526 0.292E-04 + 3 -263.1899095199 0.016360 0.152E-05 + 4 -263.1899155277 0.016330 0.127E-06 + 5 -263.1899159905 0.016324 0.999E-08 + 6 -263.1899160268 0.016324 0.994E-09 + 7 -263.1899160304 0.016325 0.876E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.288059 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.826185 s ] [ CPU TIME: 3960.687676 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.288059 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.826448 s ] [ CPU TIME: 3960.724669 s ] <<<<< .. + +* Energy of state 1 -263.1899160303593 +* S^2 of state 1 0.1632464888843355E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.288090 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.463442 s ] [ CPU TIME: 4030.140681 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.288090 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.467764 s ] [ CPU TIME: 4030.693169 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1899160303593 + +.. >>>>> [ RES MEM : 2.288212 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.470308 s ] [ CPU TIME: 4031.018383 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + +.. >>>>> [ RES MEM : 2.288212 GB ] [ VIRT MEM : 13.479679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.473198 s ] [ CPU TIME: 4031.387485 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085983231663704 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.433455 0.823E-03 1.297819 0.882E-02 0.050312 0.622E-04 5.5872 + 27 -263.433427 0.138E-03 1.300230 0.124E-02 0.050253 0.177E-04 6.7389 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.025393422188757E-002 + ------- + +.. >>>>> [ RES MEM : 2.391163 GB ] [ VIRT MEM : 13.585392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.802701 s ] [ CPU TIME: 4966.397230 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.391163 GB ] [ VIRT MEM : 13.585392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.806268 s ] [ CPU TIME: 4966.855466 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6916111778234965 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.18991603 +# PT2 -0.24353975 0.00012919 +# rPT2 -0.23188654 0.00012301 +# +# E+PT2 -263.43345578 0.00012919 +# E+rPT2 -263.42180257 0.00012301 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.632464888843355E-002 + E = -263.189916030359 + Variance = 1.30064837179712 +/- 1.212910969945746E-003 + PT norm = 0.224173892819587 +/- 3.827110633952641E-005 + PT2 = -0.243539746097177 +/- 1.291947467496415E-004 + rPT2 = -0.231886535400232 +/- 1.230128662601577E-004 + E+PT2 = -263.433455776456 +/- 1.291947467496415E-004 + E+rPT2 = -263.421802565759 +/- 1.230128662601577E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.42515936670 + Vee = 295.966876343621 + Vecp = 0.000000000000000E+000 + T = 262.998073719240 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2770 -263.52872746 + -0.3226 -263.52236666 + -0.3705 -263.51427374 + -0.4146 -263.50894735 + -0.4533 -263.50442844 + -0.4832 -263.50244250 + -0.5146 -263.49931927 + =========== =================== + +* Number of unique alpha determinants 2022 +* Number of unique beta determinants 2022 + +.. >>>>> [ RES MEM : 2.391747 GB ] [ VIRT MEM : 13.585392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.332126 s ] [ CPU TIME: 5033.654772 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2510016784071922E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1899160304 0.016325 0.144E-01 + 1 -263.2488891851 0.012665 0.350E-03 + 2 -263.2502445658 0.013095 0.283E-04 + 3 -263.2503331335 0.013089 0.272E-05 + 4 -263.2503428865 0.013089 0.272E-06 + 5 -263.2503439999 0.013097 0.273E-07 + 6 -263.2503441047 0.013100 0.262E-08 + 7 -263.2503441145 0.013100 0.250E-09 + 8 -263.2503441155 0.013100 0.269E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.401085 GB ] [ VIRT MEM : 13.595181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.421892 s ] [ CPU TIME: 5045.131328 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.398064 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.422750 s ] [ CPU TIME: 5045.245366 s ] <<<<< .. + +* Energy of state 1 -263.2503441155169 +* S^2 of state 1 0.1309999948124601E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.398380 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.093650 s ] [ CPU TIME: 5127.098749 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.398380 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.097747 s ] [ CPU TIME: 5127.622357 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.2503441155169 + +.. >>>>> [ RES MEM : 2.400188 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.103023 s ] [ CPU TIME: 5128.297501 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 99 + +.. >>>>> [ RES MEM : 2.400188 GB ] [ VIRT MEM : 13.590286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.104330 s ] [ CPU TIME: 5128.465921 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10573 +* Number of fragmented tasks 333 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796187639236 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.448963 0.845E-03 1.156440 0.577E-02 0.037686 0.125E-03 5.4787 + 14 -263.449071 0.218E-03 1.159098 0.217E-02 0.037668 0.254E-04 6.9385 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.766345956308877E-002 + ------- + +.. >>>>> [ RES MEM : 2.618710 GB ] [ VIRT MEM : 13.804630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.835800 s ] [ CPU TIME: 6114.493578 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.618710 GB ] [ VIRT MEM : 13.804630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.837244 s ] [ CPU TIME: 6114.679937 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7518888189381985 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.25034412 +# PT2 -0.19876024 0.00021800 +# rPT2 -0.19154596 0.00021009 +# +# E+PT2 -263.44910436 0.00021800 +# E+rPT2 -263.44189007 0.00021009 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.309999948124601E-002 + E = -263.250344115517 + Variance = 1.15986862711132 +/- 2.117040809984232E-003 + PT norm = 0.194070759165539 +/- 6.333213118235680E-005 + PT2 = -0.198760240187108 +/- 2.180039825051202E-004 + rPT2 = -0.191545956789108 +/- 2.100912203238914E-004 + E+PT2 = -263.449104355704 +/- 2.180039825051202E-004 + E+rPT2 = -263.441890072306 +/- 2.100912203238914E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.46558110187 + Vee = 295.913261378795 + Vecp = 0.000000000000000E+000 + T = 263.031682334078 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2319 -263.53726998 + -0.2770 -263.53320356 + -0.3226 -263.52807505 + -0.3705 -263.52144528 + -0.4146 -263.51635392 + -0.4533 -263.51197901 + -0.4832 -263.50959909 + =========== =================== + +* Number of unique alpha determinants 4043 +* Number of unique beta determinants 4043 + +.. >>>>> [ RES MEM : 2.620651 GB ] [ VIRT MEM : 13.800720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.960254 s ] [ CPU TIME: 6130.331673 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.5005152523517609E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2503441155 0.013100 0.114E-01 + 1 -263.2997633007 0.009355 0.304E-03 + 2 -263.3009219698 0.009661 0.403E-04 + 3 -263.3010166331 0.009703 0.367E-05 + 4 -263.3010300457 0.009733 0.363E-06 + 5 -263.3010316432 0.009747 0.475E-07 + 6 -263.3010318450 0.009750 0.596E-08 + 7 -263.3010318709 0.009750 0.678E-09 + 8 -263.3010318737 0.009750 0.757E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.636734 GB ] [ VIRT MEM : 13.827106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.155001 s ] [ CPU TIME: 6155.253717 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.633682 GB ] [ VIRT MEM : 13.822212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.155854 s ] [ CPU TIME: 6155.369312 s ] <<<<< .. + +* Energy of state 1 -263.3010318737356 +* S^2 of state 1 0.9750405224273218E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.634903 GB ] [ VIRT MEM : 13.822212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.941512 s ] [ CPU TIME: 6236.186861 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.634953 GB ] [ VIRT MEM : 13.822212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.948202 s ] [ CPU TIME: 6237.043871 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.3010318737356 + +.. >>>>> [ RES MEM : 2.636246 GB ] [ VIRT MEM : 13.822037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.953444 s ] [ CPU TIME: 6237.714759 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.632645 GB ] [ VIRT MEM : 13.818302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.955114 s ] [ CPU TIME: 6237.927465 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21208 +* Number of fragmented tasks 364 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.463190 0.142E-02 1.029546 0.114E-01 0.028103 0.180E-03 7.5538 + 14 -263.463893 0.375E-03 1.035911 0.287E-02 0.028184 0.521E-04 8.6398 + 19 -263.463823 0.330E-03 1.034988 0.250E-02 0.028181 0.478E-04 10.0743 + 23 -263.463919 0.261E-03 1.036395 0.224E-02 0.028183 0.326E-04 11.1210 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.817827018723225E-002 + ------- + +.. >>>>> [ RES MEM : 2.991310 GB ] [ VIRT MEM : 14.159901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.250817 s ] [ CPU TIME: 7806.793326 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.991310 GB ] [ VIRT MEM : 14.159901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.252348 s ] [ CPU TIME: 7806.992388 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7993744188495722 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.30103187 +# PT2 -0.16287066 0.00022486 +# rPT2 -0.15840703 0.00021870 +# +# E+PT2 -263.46390254 0.00022486 +# E+rPT2 -263.45943890 0.00021870 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 9.750405224273218E-003 + E = -263.301031873736 + Variance = 1.03647425846882 +/- 2.019452886988193E-003 + PT norm = 0.167863844192942 +/- 8.546875254520591E-005 + PT2 = -0.162870664396576 +/- 2.248635942331036E-004 + rPT2 = -0.158407028352114 +/- 2.187009789578181E-004 + E+PT2 = -263.463902538132 +/- 2.248635942331036E-004 + E+rPT2 = -263.459438902088 +/- 2.187009789578181E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.48257680952 + Vee = 295.860063771315 + Vecp = 0.000000000000000E+000 + T = 263.051187890987 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1915 -263.54332387 + -0.2319 -263.54028475 + -0.2770 -263.53673373 + -0.3226 -263.53240959 + -0.3705 -263.52685787 + -0.4146 -263.52223031 + -0.4533 -263.51817143 + =========== =================== + +* Number of unique alpha determinants 7682 +* Number of unique beta determinants 7682 + +.. >>>>> [ RES MEM : 2.994141 GB ] [ VIRT MEM : 14.159901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.502466 s ] [ CPU TIME: 7838.821590 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9783891960978508E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3010318737 0.009750 0.816E-02 + 1 -263.3383005341 0.006349 0.279E-03 + 2 -263.3392119450 0.006508 0.509E-04 + 3 -263.3393028478 0.006500 0.331E-05 + 4 -263.3393150291 0.006495 0.362E-06 + 5 -263.3393165328 0.006496 0.469E-07 + 6 -263.3393167305 0.006496 0.815E-08 + 7 -263.3393167667 0.006496 0.141E-08 + 8 -263.3393167725 0.006496 0.194E-09 + 9 -263.3393167734 0.006496 0.248E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.027008 GB ] [ VIRT MEM : 14.213623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.081162 s ] [ CPU TIME: 7912.862252 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.006886 GB ] [ VIRT MEM : 14.181389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.084188 s ] [ CPU TIME: 7913.253223 s ] <<<<< .. + +* Energy of state 1 -263.3393167733677 +* S^2 of state 1 0.6496490269834071E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.986759 GB ] [ VIRT MEM : 14.160782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.824524 s ] [ CPU TIME: 7990.822403 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.987930 GB ] [ VIRT MEM : 14.160782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.834119 s ] [ CPU TIME: 7992.051135 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.3393167733677 + +.. >>>>> [ RES MEM : 2.991032 GB ] [ VIRT MEM : 14.164516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.841959 s ] [ CPU TIME: 7993.053017 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.987297 GB ] [ VIRT MEM : 14.160782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.843781 s ] [ CPU TIME: 7993.290967 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47821 +* Number of fragmented tasks 5751 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.476427 0.199E-02 0.941619 0.131E-01 0.021689 0.324E-03 8.6264 + 12 -263.476884 0.602E-03 0.942395 0.524E-02 0.021804 0.796E-04 10.1684 + 14 -263.476709 0.614E-03 0.941814 0.508E-02 0.021767 0.838E-04 11.1840 + 18 -263.476835 0.525E-03 0.942853 0.425E-02 0.021779 0.732E-04 12.4219 + 20 -263.476896 0.460E-03 0.943668 0.384E-02 0.021783 0.622E-04 13.9326 + 24 -263.476886 0.384E-03 0.942623 0.318E-02 0.021797 0.532E-04 15.4947 + 28 -263.476657 0.369E-03 0.941887 0.289E-02 0.021749 0.546E-04 16.9635 + 30 -263.476665 0.342E-03 0.942427 0.277E-02 0.021742 0.488E-04 18.1185 + 33 -263.476507 0.301E-03 0.941301 0.245E-02 0.021718 0.425E-04 19.5675 + 36 -263.476690 0.292E-03 0.943042 0.244E-02 0.021738 0.395E-04 20.5873 + 40 -263.476875 0.269E-03 0.944728 0.232E-02 0.021758 0.353E-04 21.6219 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.175660106780732E-002 + ------- + +.. >>>>> [ RES MEM : 3.600834 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.527858 s ] [ CPU TIME: 10887.226556 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.600834 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.529798 s ] [ CPU TIME: 10887.477113 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8325857314238286 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.33931677 +# PT2 -0.13753866 0.00026334 +# rPT2 -0.13461000 0.00025774 +# +# E+PT2 -263.47685543 0.00026334 +# E+rPT2 -263.47392677 0.00025774 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.496490269834071E-003 + E = -263.339316773368 + Variance = 0.944539718800352 +/- 2.266903614945182E-003 + PT norm = 0.147501190055563 +/- 1.167160056053228E-004 + PT2 = -0.137538655563510 +/- 2.633435669963094E-004 + rPT2 = -0.134609999504552 +/- 2.577361053709826E-004 + E+PT2 = -263.476855428931 +/- 2.633435669963094E-004 + E+rPT2 = -263.473926772872 +/- 2.577361053709826E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.48798058729 + Vee = 295.809219942643 + Vecp = 0.000000000000000E+000 + T = 263.069150597802 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1584 -263.55587870 + -0.1915 -263.54896553 + -0.2319 -263.54467164 + -0.2770 -263.54081184 + -0.3226 -263.53668634 + -0.3705 -263.53168594 + -0.4146 -263.52737933 + =========== =================== + +* Number of unique alpha determinants 14628 +* Number of unique beta determinants 14628 + +.. >>>>> [ RES MEM : 3.606373 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.926724 s ] [ CPU TIME: 10938.049728 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1916710622608662 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3393167734 0.006496 0.555E-02 + 1 -263.3667621558 0.004530 0.279E-03 + 2 -263.3675154501 0.004670 0.547E-04 + 3 -263.3676084825 0.004681 0.318E-05 + 4 -263.3676207676 0.004678 0.364E-06 + 5 -263.3676224054 0.004679 0.476E-07 + 6 -263.3676226218 0.004681 0.796E-08 + 7 -263.3676226606 0.004681 0.164E-08 + 8 -263.3676226683 0.004682 0.311E-09 + 9 -263.3676226696 0.004682 0.462E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.699013 GB ] [ VIRT MEM : 14.868961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.422930 s ] [ CPU TIME: 11128.888822 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.658707 GB ] [ VIRT MEM : 14.804501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.428527 s ] [ CPU TIME: 11129.611484 s ] <<<<< .. + +* Energy of state 1 -263.3676226696479 +* S^2 of state 1 0.4681829759427123E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.622673 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.858203 s ] [ CPU TIME: 11221.951260 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.623020 GB ] [ VIRT MEM : 14.761528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.878000 s ] [ CPU TIME: 11224.484904 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3676226696479 + +.. >>>>> [ RES MEM : 3.638123 GB ] [ VIRT MEM : 14.775051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.894120 s ] [ CPU TIME: 11226.548821 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.638123 GB ] [ VIRT MEM : 14.775051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.895600 s ] [ CPU TIME: 11226.741080 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 98562 +* Number of fragmented tasks 7151 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.488053 0.166E-02 0.875967 0.158E-01 0.017671 0.195E-03 9.1022 + 5 -263.487776 0.916E-03 0.875051 0.873E-02 0.017610 0.134E-03 10.9577 + 6 -263.487398 0.889E-03 0.872251 0.856E-02 0.017561 0.120E-03 12.1856 + 7 -263.487151 0.743E-03 0.870624 0.710E-02 0.017521 0.104E-03 13.4230 + 8 -263.487106 0.641E-03 0.869141 0.630E-02 0.017536 0.909E-04 14.9000 + 9 -263.487317 0.527E-03 0.870968 0.504E-02 0.017557 0.710E-04 16.0400 + 11 -263.487217 0.506E-03 0.869454 0.477E-02 0.017555 0.636E-04 17.0882 + 12 -263.487315 0.463E-03 0.870483 0.435E-02 0.017564 0.640E-04 18.3569 + 14 -263.487127 0.460E-03 0.869246 0.455E-02 0.017535 0.590E-04 19.7125 + 17 -263.487227 0.400E-03 0.871230 0.388E-02 0.017527 0.552E-04 21.3345 + 19 -263.487279 0.411E-03 0.870769 0.438E-02 0.017551 0.450E-04 23.2182 + 20 -263.487467 0.434E-03 0.871923 0.431E-02 0.017582 0.531E-04 24.4421 + 23 -263.487593 0.496E-03 0.872600 0.492E-02 0.017606 0.554E-04 25.8668 + 25 -263.487729 0.447E-03 0.874328 0.439E-02 0.017615 0.503E-04 27.3679 + 27 -263.487545 0.433E-03 0.872765 0.422E-02 0.017592 0.491E-04 28.4296 + 28 -263.487462 0.425E-03 0.871924 0.415E-02 0.017584 0.480E-04 29.6791 + 30 -263.487387 0.360E-03 0.871550 0.370E-02 0.017570 0.375E-04 31.4148 + 32 -263.487304 0.378E-03 0.870753 0.385E-02 0.017562 0.408E-04 32.8751 + 34 -263.487220 0.360E-03 0.869745 0.369E-02 0.017556 0.385E-04 34.0751 + 36 -263.487254 0.334E-03 0.870344 0.347E-02 0.017555 0.348E-04 35.2118 + 39 -263.487327 0.312E-03 0.871069 0.309E-02 0.017563 0.344E-04 36.4361 + 41 -263.487431 0.295E-03 0.872024 0.293E-02 0.017574 0.321E-04 37.6901 + 42 -263.487458 0.289E-03 0.872235 0.287E-02 0.017578 0.316E-04 38.7176 + 44 -263.487517 0.279E-03 0.872965 0.275E-02 0.017582 0.308E-04 39.8115 + 47 -263.487532 0.274E-03 0.873043 0.265E-02 0.017585 0.310E-04 41.1482 + 50 -263.487454 0.220E-03 0.872210 0.232E-02 0.017578 0.229E-04 42.5560 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.757680650166089E-002 + ------- + +.. >>>>> [ RES MEM : 5.059799 GB ] [ VIRT MEM : 16.236675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.753265 s ] [ CPU TIME: 16825.222880 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.059799 GB ] [ VIRT MEM : 16.236675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.755429 s ] [ CPU TIME: 16825.502253 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8556081253927824 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.36762267 +# PT2 -0.11982141 0.00021566 +# rPT2 -0.11775171 0.00021194 +# +# E+PT2 -263.48744408 0.00021566 +# E+rPT2 -263.48537438 0.00021194 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.681829759427123E-003 + E = -263.367622669648 + Variance = 0.872096578571722 +/- 2.280621971648047E-003 + PT norm = 0.132577549010611 +/- 8.483467121106935E-005 + PT2 = -0.119821407188567 +/- 2.156601859252990E-004 + rPT2 = -0.117751708198325 +/- 2.119350446544862E-004 + E+PT2 = -263.487444076836 +/- 2.156601859252990E-004 + E+rPT2 = -263.485374377846 +/- 2.119350446544862E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.50898976520 + Vee = 295.770203597048 + Vecp = 0.000000000000000E+000 + T = 263.100870225022 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1346 -263.56533355 + -0.1584 -263.55999830 + -0.1915 -263.55346271 + -0.2319 -263.54871164 + -0.2770 -263.54463657 + -0.3226 -263.54058552 + -0.3705 -263.53591745 + =========== =================== + +* Number of unique alpha determinants 27178 +* Number of unique beta determinants 27178 + +.. >>>>> [ RES MEM : 5.059044 GB ] [ VIRT MEM : 16.228775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.830702 s ] [ CPU TIME: 16962.702211 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3722912780940533 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3676226696 0.004682 0.378E-02 + 1 -263.3884289636 0.003404 0.263E-03 + 2 -263.3889869187 0.003476 0.457E-04 + 3 -263.3890734532 0.003482 0.343E-05 + 4 -263.3890871112 0.003473 0.436E-06 + 5 -263.3890894108 0.003474 0.848E-07 + 6 -263.3890898352 0.003475 0.174E-07 + 7 -263.3890899215 0.003476 0.316E-08 + 8 -263.3890899366 0.003476 0.556E-09 + 9 -263.3890899392 0.003476 0.962E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.207626 GB ] [ VIRT MEM : 16.443630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.993665 s ] [ CPU TIME: 17752.016587 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.049038 GB ] [ VIRT MEM : 16.228775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.011277 s ] [ CPU TIME: 17754.288959 s ] <<<<< .. + +* Energy of state 1 -263.3890899392317 +* S^2 of state 1 0.3476331801293876E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.050186 GB ] [ VIRT MEM : 16.228775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.394758 s ] [ CPU TIME: 17858.623377 s ] <<<<< .. + +* Number of generators 163837 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.057465 GB ] [ VIRT MEM : 16.228775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.454830 s ] [ CPU TIME: 17866.313438 s ] <<<<< .. + +* Number of selectors 163837 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3890899392317 + +.. >>>>> [ RES MEM : 5.075401 GB ] [ VIRT MEM : 16.246304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.494837 s ] [ CPU TIME: 17871.433888 s ] <<<<< .. + +* Number of generators 163837 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.075516 GB ] [ VIRT MEM : 16.246304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.497698 s ] [ CPU TIME: 17871.800727 s ] <<<<< .. + +* Number of selectors 163837 +* pt2_n_tasks_max 17 +* Number of tasks 194264 +* Number of fragmented tasks 8370 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310237579048 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.498254 0.710E-03 0.828952 0.665E-02 0.015144 0.819E-04 17.1688 + 4 -263.498066 0.524E-03 0.828513 0.442E-02 0.015115 0.636E-04 20.8438 + 5 -263.497669 0.621E-03 0.826449 0.451E-02 0.015034 0.102E-03 23.9721 + 6 -263.497454 0.544E-03 0.821502 0.573E-02 0.015056 0.834E-04 27.1850 + 7 -263.497450 0.456E-03 0.822740 0.497E-02 0.015038 0.722E-04 29.6085 + 8 -263.496866 0.706E-03 0.816941 0.732E-02 0.014979 0.838E-04 32.3583 + 9 -263.496720 0.637E-03 0.815488 0.660E-02 0.014962 0.754E-04 35.4036 + 11 -263.496812 0.565E-03 0.817034 0.579E-02 0.014963 0.658E-04 37.4757 + 12 -263.497089 0.643E-03 0.819276 0.588E-02 0.014997 0.825E-04 39.5551 + 13 -263.497065 0.591E-03 0.819601 0.541E-02 0.014988 0.764E-04 40.7021 + 14 -263.496822 0.599E-03 0.817431 0.547E-02 0.014960 0.762E-04 42.3992 + 15 -263.496810 0.557E-03 0.816234 0.523E-02 0.014976 0.726E-04 44.1242 + 18 -263.496567 0.535E-03 0.813851 0.499E-02 0.014948 0.697E-04 46.4965 + 19 -263.496368 0.544E-03 0.812312 0.497E-02 0.014921 0.714E-04 49.3742 + 20 -263.496272 0.492E-03 0.811385 0.457E-02 0.014909 0.645E-04 51.3015 + 22 -263.496302 0.447E-03 0.812020 0.416E-02 0.014905 0.585E-04 53.3735 + 24 -263.496034 0.445E-03 0.809623 0.410E-02 0.014874 0.570E-04 55.2513 + 26 -263.495991 0.416E-03 0.808797 0.395E-02 0.014874 0.502E-04 57.0100 + 27 -263.495878 0.417E-03 0.807778 0.394E-02 0.014861 0.501E-04 59.0445 + 28 -263.495938 0.409E-03 0.808646 0.390E-02 0.014863 0.488E-04 60.9636 + 29 -263.496000 0.394E-03 0.808746 0.377E-02 0.014876 0.470E-04 62.8937 + 30 -263.495964 0.383E-03 0.808479 0.365E-02 0.014871 0.457E-04 64.9766 + 32 -263.495915 0.370E-03 0.807855 0.354E-02 0.014868 0.439E-04 67.0924 + 33 -263.495830 0.341E-03 0.807233 0.322E-02 0.014857 0.417E-04 68.1156 + 34 -263.495778 0.334E-03 0.806874 0.314E-02 0.014849 0.411E-04 69.9188 + 36 -263.495668 0.320E-03 0.805947 0.301E-02 0.014836 0.384E-04 71.5825 + 38 -263.495972 0.392E-03 0.808349 0.343E-02 0.014875 0.492E-04 72.8311 + 39 -263.496054 0.388E-03 0.808999 0.336E-02 0.014886 0.497E-04 73.9136 + 41 -263.496174 0.367E-03 0.809961 0.318E-02 0.014901 0.475E-04 75.7117 + 42 -263.496122 0.361E-03 0.809418 0.315E-02 0.014897 0.466E-04 77.2836 + 43 -263.496079 0.355E-03 0.808969 0.311E-02 0.014893 0.456E-04 79.3396 + 46 -263.496146 0.344E-03 0.809407 0.305E-02 0.014903 0.432E-04 80.5318 + 47 -263.496118 0.338E-03 0.809168 0.299E-02 0.014900 0.424E-04 81.9270 + 49 -263.496114 0.317E-03 0.809203 0.285E-02 0.014898 0.388E-04 83.6442 + 50 -263.496210 0.325E-03 0.810296 0.300E-02 0.014906 0.389E-04 84.6513 + 52 -263.496222 0.301E-03 0.810701 0.283E-02 0.014903 0.355E-04 86.0627 + 54 -263.496124 0.273E-03 0.809665 0.257E-02 0.014894 0.321E-04 87.7132 + 56 -263.496139 0.263E-03 0.809915 0.248E-02 0.014894 0.309E-04 88.7576 + 59 -263.496117 0.243E-03 0.809690 0.233E-02 0.014892 0.282E-04 89.8054 + 62 -263.496162 0.226E-03 0.810042 0.223E-02 0.014898 0.249E-04 91.4551 + 64 -263.496118 0.224E-03 0.809612 0.220E-02 0.014893 0.246E-04 92.5522 + 68 -263.496093 0.205E-03 0.809463 0.203E-02 0.014889 0.224E-04 94.0737 + 69 -263.496119 0.203E-03 0.809852 0.203E-02 0.014890 0.221E-04 95.4272 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.488902199713720E-002 + ------- + +.. >>>>> [ RES MEM : 6.780807 GB ] [ VIRT MEM : 18.217636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.714461 s ] [ CPU TIME: 30134.612286 s ] <<<<< .. + +* Number of generators 163837 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.780807 GB ] [ VIRT MEM : 18.217636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.737088 s ] [ CPU TIME: 30137.530056 s ] <<<<< .. + +* Number of selectors 163837 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8721352413730155 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38908994 +# PT2 -0.10701514 0.00020098 +# rPT2 -0.10544516 0.00019803 +# +# E+PT2 -263.49610508 0.00020098 +# E+rPT2 -263.49453510 0.00019803 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.476331801293876E-003 + E = -263.389089939232 + Variance = 0.809731936535705 +/- 2.008222009454978E-003 + PT norm = 0.122020580219638 +/- 8.928844879901454E-005 + PT2 = -0.107015138978602 +/- 2.009799818200889E-004 + rPT2 = -0.105445163618002 +/- 1.980314866590958E-004 + E+PT2 = -263.496105078210 +/- 2.009799818200889E-004 + E+rPT2 = -263.494535102850 +/- 1.980314866590958E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.48681309859 + Vee = 295.713799391313 + Vecp = 0.000000000000000E+000 + T = 263.113630494563 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1178 -263.57302620 + -0.1346 -263.56869325 + -0.1584 -263.56349148 + -0.1915 -263.55720733 + -0.2319 -263.55226048 + -0.2770 -263.54805944 + -0.3226 -263.54405329 + =========== =================== + +* Number of unique alpha determinants 47256 +* Number of unique beta determinants 47252 + +.. >>>>> [ RES MEM : 4.965355 GB ] [ VIRT MEM : 16.102283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.945916 s ] [ CPU TIME: 30419.444932 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7071715630590916 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3890899392 0.003476 0.278E-02 + 1 -263.4060749324 0.002883 0.257E-03 + 2 -263.4065467723 0.002987 0.361E-04 + 3 -263.4066282327 0.003024 0.330E-05 + 4 -263.4066433351 0.003027 0.574E-06 + 5 -263.4066466550 0.003032 0.129E-06 + 6 -263.4066473528 0.003035 0.270E-07 + 7 -263.4066474983 0.003036 0.519E-08 + 8 -263.4066475244 0.003036 0.988E-09 + 9 -263.4066475293 0.003036 0.182E-09 + 10 -263.4066475302 0.003036 0.310E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.118317 GB ] [ VIRT MEM : 16.361504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 266.240700 s ] [ CPU TIME: 32633.799400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.786366 GB ] [ VIRT MEM : 15.931805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 266.273127 s ] [ CPU TIME: 32637.948270 s ] <<<<< .. + +* Energy of state 1 -263.4066475302229 +* S^2 of state 1 0.3035762336033939E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.764648 GB ] [ VIRT MEM : 15.910290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.858001 s ] [ CPU TIME: 32768.939327 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.727528 GB ] [ VIRT MEM : 15.867306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.965053 s ] [ CPU TIME: 32782.638035 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4066475302229 + +.. >>>>> [ RES MEM : 4.767776 GB ] [ VIRT MEM : 15.909306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.082313 s ] [ CPU TIME: 32797.647605 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.767776 GB ] [ VIRT MEM : 15.909306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.087009 s ] [ CPU TIME: 32798.247196 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* Number of tasks 377232 +* Number of fragmented tasks 9386 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236275166273 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.502370 0.124E-02 0.744564 0.112E-01 0.012836 0.151E-03 43.8911 + 4 -263.502368 0.835E-03 0.743038 0.778E-02 0.012858 0.101E-03 52.4158 + 5 -263.503097 0.102E-02 0.751279 0.110E-01 0.012919 0.966E-04 60.7726 + 6 -263.503819 0.112E-02 0.758530 0.117E-01 0.012999 0.115E-03 68.9840 + 7 -263.503521 0.987E-03 0.756271 0.101E-01 0.012963 0.105E-03 75.5220 + 8 -263.503410 0.899E-03 0.754883 0.940E-02 0.012955 0.911E-04 82.6647 + 9 -263.503470 0.800E-03 0.755397 0.826E-02 0.012957 0.841E-04 89.9381 + 11 -263.503133 0.791E-03 0.752292 0.788E-02 0.012921 0.843E-04 93.4888 + 12 -263.503236 0.740E-03 0.752842 0.727E-02 0.012935 0.803E-04 97.6546 + 13 -263.503487 0.726E-03 0.754848 0.698E-02 0.012970 0.818E-04 99.7449 + 14 -263.503103 0.777E-03 0.750651 0.774E-02 0.012937 0.826E-04 104.4907 + 15 -263.503085 0.714E-03 0.750719 0.727E-02 0.012931 0.735E-04 107.1956 + 16 -263.503098 0.667E-03 0.750490 0.680E-02 0.012936 0.689E-04 108.3503 + 17 -263.502776 0.706E-03 0.746774 0.739E-02 0.012912 0.690E-04 109.8958 + 18 -263.502942 0.686E-03 0.748693 0.723E-02 0.012924 0.661E-04 112.9757 + 19 -263.503054 0.659E-03 0.749691 0.690E-02 0.012937 0.638E-04 118.6586 + 20 -263.503088 0.606E-03 0.749720 0.642E-02 0.012944 0.595E-04 123.5518 + 22 -263.503137 0.553E-03 0.750650 0.594E-02 0.012941 0.539E-04 127.2242 + 23 -263.503180 0.549E-03 0.750944 0.579E-02 0.012948 0.545E-04 128.5764 + 24 -263.503020 0.550E-03 0.749531 0.572E-02 0.012930 0.552E-04 131.5965 + 25 -263.503256 0.579E-03 0.752337 0.617E-02 0.012947 0.556E-04 133.4053 + 26 -263.503235 0.530E-03 0.752031 0.562E-02 0.012946 0.523E-04 134.7933 + 27 -263.503235 0.510E-03 0.751803 0.541E-02 0.012949 0.504E-04 139.9183 + 28 -263.503221 0.491E-03 0.751509 0.522E-02 0.012950 0.485E-04 144.6861 + 29 -263.503179 0.474E-03 0.751228 0.512E-02 0.012943 0.454E-04 148.4726 + 30 -263.503206 0.458E-03 0.751661 0.497E-02 0.012943 0.438E-04 151.9478 + 31 -263.503237 0.454E-03 0.752060 0.482E-02 0.012945 0.446E-04 153.7146 + 32 -263.503231 0.440E-03 0.752203 0.467E-02 0.012943 0.432E-04 157.4548 + 33 -263.503232 0.426E-03 0.752067 0.453E-02 0.012944 0.419E-04 159.1147 + 34 -263.503253 0.411E-03 0.752342 0.436E-02 0.012945 0.402E-04 162.8621 + 35 -263.503153 0.411E-03 0.751177 0.439E-02 0.012938 0.398E-04 164.7386 + 36 -263.503096 0.400E-03 0.750563 0.420E-02 0.012932 0.409E-04 166.2234 + 38 -263.503199 0.389E-03 0.751185 0.395E-02 0.012949 0.422E-04 168.3619 + 40 -263.503215 0.375E-03 0.750808 0.383E-02 0.012958 0.415E-04 171.5318 + 41 -263.503216 0.366E-03 0.750829 0.374E-02 0.012958 0.405E-04 173.7783 + 42 -263.503162 0.361E-03 0.750250 0.369E-02 0.012953 0.398E-04 176.5506 + 43 -263.503270 0.358E-03 0.751700 0.374E-02 0.012959 0.383E-04 179.6717 + 45 -263.503297 0.335E-03 0.751571 0.356E-02 0.012967 0.353E-04 182.5784 + 47 -263.503358 0.326E-03 0.752353 0.348E-02 0.012971 0.340E-04 186.0664 + 48 -263.503355 0.314E-03 0.752245 0.341E-02 0.012971 0.313E-04 187.3572 + 49 -263.503315 0.310E-03 0.751927 0.335E-02 0.012965 0.311E-04 188.5654 + 50 -263.503364 0.304E-03 0.752548 0.327E-02 0.012968 0.303E-04 191.0819 + 51 -263.503360 0.298E-03 0.752641 0.321E-02 0.012966 0.297E-04 192.2671 + 52 -263.503341 0.293E-03 0.752420 0.315E-02 0.012964 0.292E-04 193.6418 + 53 -263.503281 0.283E-03 0.751753 0.308E-02 0.012959 0.284E-04 194.9522 + 54 -263.503252 0.280E-03 0.751528 0.303E-02 0.012955 0.281E-04 196.5540 + 55 -263.503276 0.276E-03 0.751797 0.299E-02 0.012957 0.277E-04 197.6863 + 58 -263.503236 0.252E-03 0.751695 0.271E-02 0.012950 0.255E-04 200.3661 + 60 -263.503396 0.270E-03 0.753316 0.287E-02 0.012966 0.271E-04 201.5112 + 61 -263.503369 0.267E-03 0.752968 0.285E-02 0.012964 0.267E-04 202.6278 + 62 -263.503375 0.262E-03 0.753042 0.280E-02 0.012964 0.263E-04 203.7426 + 63 -263.503383 0.258E-03 0.753023 0.276E-02 0.012965 0.260E-04 205.9495 + 67 -263.503486 0.252E-03 0.753872 0.271E-02 0.012979 0.250E-04 206.9785 + 68 -263.503470 0.259E-03 0.753828 0.275E-02 0.012975 0.264E-04 208.0582 + 69 -263.503452 0.255E-03 0.753589 0.272E-02 0.012974 0.260E-04 209.5577 + 71 -263.503480 0.272E-03 0.753961 0.287E-02 0.012975 0.278E-04 211.8992 + 73 -263.503505 0.265E-03 0.754274 0.280E-02 0.012978 0.271E-04 213.2215 + 74 -263.503530 0.269E-03 0.754307 0.290E-02 0.012983 0.265E-04 214.7645 + 76 -263.503549 0.262E-03 0.754418 0.282E-02 0.012986 0.259E-04 216.1101 + 77 -263.503518 0.261E-03 0.754151 0.280E-02 0.012983 0.258E-04 217.7849 + 79 -263.503466 0.258E-03 0.753334 0.277E-02 0.012982 0.259E-04 219.9072 + 80 -263.503456 0.255E-03 0.753192 0.274E-02 0.012981 0.256E-04 221.1608 + 82 -263.503493 0.251E-03 0.753734 0.270E-02 0.012983 0.251E-04 222.8505 + 84 -263.503520 0.248E-03 0.753985 0.269E-02 0.012986 0.244E-04 224.5116 + 85 -263.503490 0.247E-03 0.753649 0.268E-02 0.012984 0.243E-04 225.8268 + 86 -263.503461 0.246E-03 0.753292 0.267E-02 0.012982 0.240E-04 227.3141 + 87 -263.503463 0.243E-03 0.753232 0.264E-02 0.012983 0.238E-04 228.5453 + 89 -263.503379 0.235E-03 0.752557 0.257E-02 0.012972 0.222E-04 230.0900 + 91 -263.503394 0.230E-03 0.752784 0.252E-02 0.012973 0.217E-04 232.0701 + 93 -263.503374 0.225E-03 0.752611 0.247E-02 0.012970 0.213E-04 233.9416 + 96 -263.503356 0.218E-03 0.752452 0.238E-02 0.012969 0.208E-04 236.2176 + 97 -263.503389 0.218E-03 0.752772 0.238E-02 0.012972 0.208E-04 237.6194 + 100 -263.503395 0.213E-03 0.752840 0.232E-02 0.012973 0.203E-04 239.4223 + 103 -263.503350 0.207E-03 0.752531 0.226E-02 0.012966 0.198E-04 241.4166 + 104 -263.503339 0.206E-03 0.752444 0.224E-02 0.012965 0.197E-04 242.9472 + 105 -263.503374 0.207E-03 0.752854 0.225E-02 0.012968 0.197E-04 244.1561 + 107 -263.503395 0.204E-03 0.753121 0.222E-02 0.012969 0.194E-04 245.3902 + 110 -263.503366 0.199E-03 0.752818 0.217E-02 0.012967 0.189E-04 247.0948 + 112 -263.503342 0.192E-03 0.752653 0.210E-02 0.012964 0.183E-04 248.8470 + 113 -263.503363 0.192E-03 0.752925 0.210E-02 0.012965 0.182E-04 250.6635 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.296508173050991E-002 + ------- + +.. >>>>> [ RES MEM : 8.232952 GB ] [ VIRT MEM : 19.696556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 521.128884 s ] [ CPU TIME: 64895.394187 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.232952 GB ] [ VIRT MEM : 19.696556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 521.152512 s ] [ CPU TIME: 64898.417932 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8852781451325866 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40664753 +# PT2 -0.09671531 0.00019169 +# rPT2 -0.09547744 0.00018924 +# +# E+PT2 -263.50336284 0.00019169 +# E+rPT2 -263.50212497 0.00018924 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.035762336033939E-003 + E = -263.406647530223 + Variance = 0.752925235623323 +/- 2.095613105379420E-003 + PT norm = 0.113864312804802 +/- 8.006963927114048E-005 + PT2 = -9.671531109636783E-002 +/- 1.916922605532010E-004 + rPT2 = -9.547743830531966E-002 +/- 1.892387645048153E-004 + E+PT2 = -263.503362841319 +/- 1.916922605532010E-004 + E+rPT2 = -263.502124968528 +/- 1.892387645048153E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.48479880642 + Vee = 295.672449064059 + Vecp = 0.000000000000000E+000 + T = 263.135408938654 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1054 -263.57482570 + -0.1178 -263.57386287 + -0.1346 -263.57063332 + -0.1584 -263.56600320 + -0.1915 -263.56013128 + -0.2319 -263.55519933 + -0.2770 -263.55097851 + =========== =================== + +* Number of unique alpha determinants 80227 +* Number of unique beta determinants 80223 + +.. >>>>> [ RES MEM : 4.564983 GB ] [ VIRT MEM : 15.711021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 525.497090 s ] [ CPU TIME: 65439.442138 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.339218541979790 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4066475302 0.003036 0.224E-02 + 1 -263.4214752838 0.002842 0.234E-03 + 2 -263.4218624625 0.002952 0.278E-04 + 3 -263.4219346732 0.003002 0.294E-05 + 4 -263.4219498923 0.003014 0.552E-06 + 5 -263.4219532674 0.003020 0.124E-06 + 6 -263.4219539663 0.003023 0.252E-07 + 7 -263.4219541049 0.003024 0.471E-08 + 8 -263.4219541300 0.003025 0.899E-09 + 9 -263.4219541348 0.003025 0.174E-09 + 10 -263.4219541358 0.003025 0.349E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.212112 GB ] [ VIRT MEM : 16.552494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 563.327206 s ] [ CPU TIME: 70281.787841 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.548016 GB ] [ VIRT MEM : 15.693108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 563.416769 s ] [ CPU TIME: 70293.231507 s ] <<<<< .. + +* Energy of state 1 -263.4219541357697 +* S^2 of state 1 0.3025050878700731E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.536564 GB ] [ VIRT MEM : 15.693108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.159130 s ] [ CPU TIME: 70422.206395 s ] <<<<< .. + +* Number of generators 655339 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.535576 GB ] [ VIRT MEM : 15.681099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.569205 s ] [ CPU TIME: 70474.493817 s ] <<<<< .. + +* Number of selectors 655339 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4219541357697 + +.. >>>>> [ RES MEM : 4.599133 GB ] [ VIRT MEM : 15.749851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.736041 s ] [ CPU TIME: 70495.844465 s ] <<<<< .. + +* Number of generators 655339 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.599148 GB ] [ VIRT MEM : 15.749851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 567.746374 s ] [ CPU TIME: 70497.169154 s ] <<<<< .. + +* Number of selectors 655339 +* pt2_n_tasks_max 66 +* Number of tasks 750610 +* Number of fragmented tasks 10097 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615414995700 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.510192 0.324E-02 0.705542 0.247E-01 0.011455 0.443E-03 101.7563 + 4 -263.510470 0.209E-02 0.706606 0.160E-01 0.011509 0.286E-03 122.6494 + 5 -263.509698 0.181E-02 0.700504 0.141E-01 0.011401 0.246E-03 142.7596 + 6 -263.510308 0.159E-02 0.704733 0.121E-01 0.011493 0.222E-03 161.7909 + 7 -263.510329 0.135E-02 0.703054 0.104E-01 0.011531 0.193E-03 177.7211 + 8 -263.510211 0.114E-02 0.703485 0.900E-02 0.011495 0.160E-03 194.9769 + 9 -263.509892 0.103E-02 0.699898 0.876E-02 0.011469 0.135E-03 211.9248 + 10 -263.509727 0.963E-03 0.697384 0.843E-02 0.011463 0.124E-03 217.6712 + 11 -263.510000 0.912E-03 0.699636 0.794E-02 0.011502 0.118E-03 221.3740 + 12 -263.509908 0.843E-03 0.698528 0.738E-02 0.011493 0.109E-03 236.0523 + 13 -263.509677 0.809E-03 0.696718 0.702E-02 0.011461 0.105E-03 240.7439 + 14 -263.509952 0.799E-03 0.699449 0.706E-02 0.011490 0.102E-03 251.1091 + 15 -263.509942 0.743E-03 0.699505 0.656E-02 0.011490 0.949E-04 262.0700 + 16 -263.509925 0.706E-03 0.698731 0.604E-02 0.011497 0.932E-04 263.8636 + 17 -263.510015 0.669E-03 0.699162 0.569E-02 0.011512 0.887E-04 267.3766 + 18 -263.509743 0.688E-03 0.697010 0.578E-02 0.011475 0.918E-04 277.1044 + 19 -263.509524 0.675E-03 0.695052 0.576E-02 0.011449 0.886E-04 292.8185 + 20 -263.509719 0.670E-03 0.697723 0.609E-02 0.011460 0.847E-04 305.7661 + 21 -263.509657 0.640E-03 0.697424 0.580E-02 0.011447 0.815E-04 309.0173 + 22 -263.509644 0.607E-03 0.698058 0.552E-02 0.011434 0.783E-04 313.2279 + 23 -263.509523 0.593E-03 0.697027 0.537E-02 0.011420 0.761E-04 318.2793 + 24 -263.509630 0.578E-03 0.697581 0.517E-02 0.011438 0.751E-04 325.9111 + 25 -263.509443 0.565E-03 0.696116 0.506E-02 0.011413 0.724E-04 330.6946 + 26 -263.509431 0.542E-03 0.696781 0.490E-02 0.011403 0.703E-04 334.2356 + 27 -263.509593 0.546E-03 0.698449 0.501E-02 0.011419 0.696E-04 347.1975 + 28 -263.509561 0.522E-03 0.697779 0.495E-02 0.011421 0.649E-04 359.3472 + 29 -263.509778 0.549E-03 0.699593 0.511E-02 0.011449 0.689E-04 369.6921 + 30 -263.509819 0.534E-03 0.699750 0.502E-02 0.011457 0.655E-04 380.5692 + 31 -263.509701 0.514E-03 0.699037 0.479E-02 0.011438 0.630E-04 385.2010 + 32 -263.509639 0.501E-03 0.698228 0.471E-02 0.011435 0.612E-04 393.4319 + 33 -263.509672 0.510E-03 0.698311 0.474E-02 0.011441 0.617E-04 397.6978 + 34 -263.509649 0.495E-03 0.698296 0.459E-02 0.011437 0.600E-04 409.2350 + 35 -263.509641 0.474E-03 0.698044 0.445E-02 0.011438 0.565E-04 414.0311 + 36 -263.509751 0.474E-03 0.699068 0.444E-02 0.011450 0.563E-04 419.6451 + 37 -263.509779 0.450E-03 0.699025 0.426E-02 0.011458 0.530E-04 423.1681 + 38 -263.509791 0.438E-03 0.698900 0.415E-02 0.011462 0.518E-04 425.5492 + 39 -263.509785 0.433E-03 0.698700 0.412E-02 0.011463 0.507E-04 430.2428 + 40 -263.509762 0.422E-03 0.698433 0.402E-02 0.011461 0.495E-04 433.6540 + 41 -263.509876 0.427E-03 0.699492 0.407E-02 0.011475 0.502E-04 441.3821 + 42 -263.509820 0.435E-03 0.698912 0.407E-02 0.011469 0.518E-04 449.7081 + 43 -263.509877 0.429E-03 0.699524 0.402E-02 0.011474 0.508E-04 458.3614 + 44 -263.509874 0.424E-03 0.699302 0.404E-02 0.011476 0.492E-04 460.9628 + 45 -263.509895 0.403E-03 0.699471 0.390E-02 0.011479 0.459E-04 465.9715 + 46 -263.509749 0.427E-03 0.698518 0.406E-02 0.011456 0.489E-04 467.4092 + 47 -263.509655 0.428E-03 0.697610 0.408E-02 0.011446 0.489E-04 474.9538 + 48 -263.509702 0.422E-03 0.698212 0.403E-02 0.011450 0.480E-04 477.3655 + 49 -263.509670 0.426E-03 0.697801 0.412E-02 0.011447 0.474E-04 481.6041 + 50 -263.509620 0.420E-03 0.697389 0.406E-02 0.011441 0.469E-04 487.1263 + 51 -263.509673 0.415E-03 0.697918 0.401E-02 0.011447 0.463E-04 490.9156 + 52 -263.509622 0.402E-03 0.697711 0.393E-02 0.011438 0.441E-04 495.5401 + 53 -263.509606 0.395E-03 0.697391 0.387E-02 0.011439 0.433E-04 497.8122 + 54 -263.509630 0.388E-03 0.697645 0.381E-02 0.011441 0.425E-04 503.3361 + 55 -263.509591 0.383E-03 0.697248 0.376E-02 0.011437 0.419E-04 506.6879 + 58 -263.509775 0.372E-03 0.698779 0.362E-02 0.011460 0.413E-04 512.7187 + 59 -263.509753 0.366E-03 0.698363 0.358E-02 0.011461 0.406E-04 513.7560 + 60 -263.509734 0.361E-03 0.698173 0.353E-02 0.011459 0.399E-04 515.5464 + 61 -263.509696 0.357E-03 0.697761 0.349E-02 0.011455 0.394E-04 517.1301 + 62 -263.509708 0.351E-03 0.697935 0.344E-02 0.011455 0.388E-04 521.2962 + 63 -263.509708 0.345E-03 0.697864 0.339E-02 0.011456 0.382E-04 526.3255 + 65 -263.509611 0.334E-03 0.697176 0.327E-02 0.011442 0.368E-04 527.7204 + 67 -263.509628 0.324E-03 0.697364 0.318E-02 0.011443 0.358E-04 532.7514 + 68 -263.509642 0.320E-03 0.697543 0.314E-02 0.011444 0.353E-04 536.2357 + 69 -263.509640 0.315E-03 0.697549 0.309E-02 0.011443 0.348E-04 539.5194 + 71 -263.509586 0.315E-03 0.697046 0.308E-02 0.011437 0.348E-04 544.1943 + 73 -263.509619 0.307E-03 0.697210 0.300E-02 0.011443 0.340E-04 547.1722 + 74 -263.509574 0.307E-03 0.696618 0.302E-02 0.011440 0.337E-04 552.2416 + 75 -263.509572 0.302E-03 0.696697 0.298E-02 0.011439 0.332E-04 554.8744 + 76 -263.509553 0.299E-03 0.696511 0.295E-02 0.011437 0.329E-04 556.7208 + 77 -263.509574 0.296E-03 0.696600 0.291E-02 0.011441 0.327E-04 561.5156 + 78 -263.509544 0.294E-03 0.696370 0.288E-02 0.011436 0.326E-04 566.2210 + 80 -263.509619 0.280E-03 0.697074 0.274E-02 0.011444 0.312E-04 570.8076 + 81 -263.509641 0.277E-03 0.697267 0.271E-02 0.011447 0.309E-04 573.0055 + 82 -263.509622 0.274E-03 0.697124 0.268E-02 0.011444 0.307E-04 575.4578 + 84 -263.509670 0.275E-03 0.697584 0.269E-02 0.011449 0.305E-04 580.3488 + 85 -263.509721 0.276E-03 0.698018 0.270E-02 0.011455 0.308E-04 584.2953 + 86 -263.509678 0.277E-03 0.697503 0.272E-02 0.011452 0.306E-04 588.5346 + 87 -263.509795 0.274E-03 0.698672 0.275E-02 0.011464 0.294E-04 592.2532 + 89 -263.509792 0.267E-03 0.698618 0.269E-02 0.011464 0.288E-04 596.6391 + 91 -263.509693 0.269E-03 0.697660 0.267E-02 0.011454 0.296E-04 601.7205 + 92 -263.509668 0.267E-03 0.697304 0.266E-02 0.011453 0.292E-04 604.4643 + 93 -263.509660 0.265E-03 0.697139 0.264E-02 0.011454 0.289E-04 608.9253 + 95 -263.509700 0.261E-03 0.697468 0.261E-02 0.011459 0.286E-04 610.2822 + 96 -263.509682 0.259E-03 0.697235 0.259E-02 0.011457 0.283E-04 612.7848 + 97 -263.509710 0.258E-03 0.697514 0.258E-02 0.011460 0.281E-04 616.7140 + 98 -263.509723 0.256E-03 0.697591 0.255E-02 0.011462 0.279E-04 619.0244 + 100 -263.509687 0.254E-03 0.697173 0.253E-02 0.011460 0.277E-04 622.3386 + 103 -263.509688 0.249E-03 0.697118 0.248E-02 0.011461 0.272E-04 628.4156 + 104 -263.509675 0.247E-03 0.696974 0.246E-02 0.011460 0.270E-04 633.2756 + 105 -263.509720 0.249E-03 0.697436 0.248E-02 0.011464 0.271E-04 639.2367 + 109 -263.509725 0.242E-03 0.697332 0.242E-02 0.011467 0.263E-04 641.9594 + 110 -263.509695 0.242E-03 0.696982 0.242E-02 0.011464 0.262E-04 644.1631 + 111 -263.509742 0.245E-03 0.697565 0.247E-02 0.011468 0.262E-04 647.9325 + 112 -263.509716 0.244E-03 0.697258 0.247E-02 0.011466 0.261E-04 649.5681 + 113 -263.509698 0.242E-03 0.697051 0.246E-02 0.011464 0.259E-04 652.4923 + 114 -263.509730 0.242E-03 0.697345 0.245E-02 0.011468 0.259E-04 656.5746 + 115 -263.509722 0.240E-03 0.697247 0.243E-02 0.011468 0.257E-04 659.0495 + 117 -263.509694 0.233E-03 0.696898 0.237E-02 0.011466 0.247E-04 661.7743 + 118 -263.509668 0.232E-03 0.696607 0.236E-02 0.011463 0.246E-04 662.8235 + 120 -263.509676 0.230E-03 0.696658 0.234E-02 0.011465 0.243E-04 667.6342 + 121 -263.509662 0.228E-03 0.696537 0.233E-02 0.011463 0.242E-04 668.9525 + 122 -263.509645 0.227E-03 0.696378 0.231E-02 0.011461 0.241E-04 671.5515 + 123 -263.509661 0.226E-03 0.696614 0.231E-02 0.011462 0.239E-04 676.1634 + 124 -263.509644 0.225E-03 0.696457 0.229E-02 0.011460 0.238E-04 680.3470 + 125 -263.509619 0.223E-03 0.696342 0.229E-02 0.011455 0.233E-04 685.1109 + 126 -263.509624 0.222E-03 0.696403 0.228E-02 0.011455 0.231E-04 688.7875 + 127 -263.509614 0.220E-03 0.696293 0.226E-02 0.011454 0.229E-04 690.6147 + 128 -263.509605 0.218E-03 0.696184 0.225E-02 0.011453 0.228E-04 694.7745 + 131 -263.509632 0.215E-03 0.696460 0.221E-02 0.011456 0.223E-04 698.0614 + 133 -263.509678 0.214E-03 0.696978 0.220E-02 0.011460 0.222E-04 699.6226 + 134 -263.509712 0.213E-03 0.697184 0.221E-02 0.011466 0.219E-04 701.7914 + 135 -263.509745 0.214E-03 0.697544 0.222E-02 0.011469 0.220E-04 703.7343 + 136 -263.509731 0.213E-03 0.697406 0.221E-02 0.011467 0.219E-04 707.8008 + 137 -263.509743 0.212E-03 0.697493 0.220E-02 0.011469 0.218E-04 710.9142 + 138 -263.509743 0.211E-03 0.697501 0.218E-02 0.011469 0.216E-04 714.3221 + 140 -263.509757 0.209E-03 0.697600 0.216E-02 0.011470 0.214E-04 715.3803 + 141 -263.509755 0.207E-03 0.697544 0.215E-02 0.011471 0.211E-04 717.2222 + 142 -263.509761 0.206E-03 0.697602 0.214E-02 0.011472 0.210E-04 721.0827 + 143 -263.509741 0.205E-03 0.697412 0.213E-02 0.011469 0.210E-04 723.8764 + 144 -263.509756 0.204E-03 0.697604 0.213E-02 0.011470 0.208E-04 725.2612 + 145 -263.509793 0.206E-03 0.697952 0.214E-02 0.011475 0.211E-04 727.2061 + 146 -263.509793 0.205E-03 0.697924 0.212E-02 0.011475 0.209E-04 729.4788 + 147 -263.509803 0.203E-03 0.698079 0.212E-02 0.011475 0.208E-04 732.7765 + 148 -263.509829 0.204E-03 0.698339 0.212E-02 0.011478 0.208E-04 734.9792 + 149 -263.509844 0.207E-03 0.698449 0.215E-02 0.011480 0.213E-04 739.0034 + 151 -263.509842 0.205E-03 0.698441 0.212E-02 0.011480 0.211E-04 741.8489 + 152 -263.509838 0.204E-03 0.698410 0.211E-02 0.011479 0.210E-04 745.4765 + 153 -263.509855 0.203E-03 0.698555 0.210E-02 0.011481 0.209E-04 748.9816 + 154 -263.509866 0.202E-03 0.698711 0.209E-02 0.011481 0.208E-04 752.1097 + 155 -263.509869 0.201E-03 0.698734 0.208E-02 0.011482 0.207E-04 755.4295 + 156 -263.509874 0.200E-03 0.698751 0.207E-02 0.011483 0.206E-04 758.1551 + 157 -263.509866 0.199E-03 0.698663 0.206E-02 0.011482 0.204E-04 760.3180 + 158 -263.509858 0.197E-03 0.698525 0.205E-02 0.011482 0.201E-04 762.2566 + 159 -263.509887 0.198E-03 0.698855 0.206E-02 0.011484 0.201E-04 764.7581 + 160 -263.509874 0.197E-03 0.698684 0.206E-02 0.011483 0.200E-04 767.8447 + 162 -263.509914 0.197E-03 0.699040 0.205E-02 0.011488 0.200E-04 769.7649 + 163 -263.509899 0.196E-03 0.698927 0.204E-02 0.011486 0.200E-04 774.0050 + 165 -263.509925 0.195E-03 0.699182 0.202E-02 0.011488 0.198E-04 777.8899 + 167 -263.509896 0.194E-03 0.698928 0.200E-02 0.011485 0.198E-04 778.9012 + 168 -263.509900 0.192E-03 0.698986 0.199E-02 0.011485 0.196E-04 784.2606 + 170 -263.509879 0.191E-03 0.698783 0.198E-02 0.011483 0.194E-04 788.8532 + 171 -263.509903 0.191E-03 0.699018 0.198E-02 0.011485 0.194E-04 792.3180 + 172 -263.509914 0.190E-03 0.699161 0.198E-02 0.011486 0.193E-04 795.5332 + 174 -263.509933 0.189E-03 0.699390 0.197E-02 0.011487 0.192E-04 798.8610 + 175 -263.509944 0.188E-03 0.699492 0.196E-02 0.011488 0.191E-04 802.2069 + 176 -263.509962 0.188E-03 0.699723 0.196E-02 0.011490 0.191E-04 804.5215 + 177 -263.509999 0.191E-03 0.700074 0.198E-02 0.011494 0.193E-04 807.0655 + 179 -263.509962 0.189E-03 0.699739 0.197E-02 0.011490 0.190E-04 808.1429 + 181 -263.509969 0.187E-03 0.699751 0.195E-02 0.011491 0.189E-04 811.8498 + 182 -263.509976 0.186E-03 0.699823 0.194E-02 0.011492 0.188E-04 815.5409 + 183 -263.509973 0.185E-03 0.699760 0.193E-02 0.011492 0.187E-04 816.5750 + 186 -263.510013 0.181E-03 0.700010 0.189E-02 0.011498 0.183E-04 818.9065 + 187 -263.510006 0.180E-03 0.699944 0.188E-02 0.011497 0.182E-04 819.9505 + 188 -263.510026 0.180E-03 0.700146 0.188E-02 0.011499 0.182E-04 822.5876 + 189 -263.510006 0.180E-03 0.699962 0.188E-02 0.011496 0.182E-04 824.3204 + 190 -263.509996 0.179E-03 0.699858 0.187E-02 0.011495 0.182E-04 827.5722 + 191 -263.509973 0.180E-03 0.699624 0.187E-02 0.011493 0.182E-04 829.8760 + 192 -263.509957 0.180E-03 0.699493 0.187E-02 0.011491 0.182E-04 833.3539 + 193 -263.509971 0.179E-03 0.699644 0.187E-02 0.011492 0.182E-04 835.2638 + 194 -263.509967 0.178E-03 0.699594 0.186E-02 0.011492 0.181E-04 837.2051 + 195 -263.509933 0.175E-03 0.699287 0.183E-02 0.011488 0.176E-04 839.8847 + 196 -263.509933 0.174E-03 0.699260 0.182E-02 0.011488 0.175E-04 840.9720 + 197 -263.509934 0.173E-03 0.699277 0.181E-02 0.011488 0.174E-04 842.4189 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.148840126980254E-002 + ------- + +.. >>>>> [ RES MEM : 3.580029 GB ] [ VIRT MEM : 14.737617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1413.922350 s ] [ CPU TIME: 177509.772477 s ] <<<<< .. + +* Number of generators 655339 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.521202 GB ] [ VIRT MEM : 14.665550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1413.943276 s ] [ CPU TIME: 177512.449515 s ] <<<<< .. + +* Number of selectors 655339 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8963356468442641 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42195414 +# PT2 -0.08798003 0.00017337 +# rPT2 -0.08698076 0.00017140 +# +# E+PT2 -263.50993417 0.00017337 +# E+rPT2 -263.50893490 0.00017140 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.025050878700731E-003 + E = -263.421954135770 + Variance = 0.699276697022241 +/- 1.811763328361599E-003 + PT norm = 0.107183959946452 +/- 8.131956118064476E-005 + PT2 = -8.798003255957859E-002 +/- 1.733693983675738E-004 + rPT2 = -8.698076265543946E-002 +/- 1.714002831371366E-004 + E+PT2 = -263.509934168329 +/- 1.733693983675738E-004 + E+rPT2 = -263.508934898425 +/- 1.714002831371366E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.48803631166 + Vee = 295.637264136352 + Vecp = 0.000000000000000E+000 + T = 263.158524766060 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0955 -263.57864839 + -0.1054 -263.57665661 + -0.1178 -263.57524793 + -0.1346 -263.57239107 + -0.1584 -263.56815849 + -0.1915 -263.56264127 + -0.2319 -263.55777988 + =========== =================== + +* Number of unique alpha determinants 134505 +* Number of unique beta determinants 134501 + +.. >>>>> [ RES MEM : 3.447517 GB ] [ VIRT MEM : 14.642372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1424.167473 s ] [ CPU TIME: 178804.145500 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.542088933289051 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4219541358 0.003025 0.197E-02 + 1 -263.4358244253 0.002983 0.236E-03 + 2 -263.4361903647 0.003112 0.240E-04 + 3 -263.4362571723 0.003175 0.271E-05 + 4 -263.4362723857 0.003194 0.583E-06 + 5 -263.4362761288 0.003201 0.142E-06 + 6 -263.4362769638 0.003205 0.300E-07 + 7 -263.4362771378 0.003206 0.618E-08 + 8 -263.4362771715 0.003206 0.127E-08 + 9 -263.4362771785 0.003207 0.260E-09 + 10 -263.4362771799 0.003207 0.576E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.059837 GB ] [ VIRT MEM : 16.661423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1518.598023 s ] [ CPU TIME: 190795.247218 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.731678 GB ] [ VIRT MEM : 14.942661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1518.745557 s ] [ CPU TIME: 190814.132407 s ] <<<<< .. + +* Energy of state 1 -263.4362771799173 +* S^2 of state 1 0.3206709386349937E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.416405 GB ] [ VIRT MEM : 14.614487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1527.012596 s ] [ CPU TIME: 190991.106001 s ] <<<<< .. + +* Number of generators 1310705 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.438705 GB ] [ VIRT MEM : 14.627678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1527.475385 s ] [ CPU TIME: 191050.338071 s ] <<<<< .. + +* Number of selectors 1310705 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4362771799173 + +.. >>>>> [ RES MEM : 3.634880 GB ] [ VIRT MEM : 14.838631 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1527.882662 s ] [ CPU TIME: 191102.465774 s ] <<<<< .. + +* Number of generators 1310705 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.644497 GB ] [ VIRT MEM : 14.849377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1527.904280 s ] [ CPU TIME: 191105.232901 s ] <<<<< .. + +* Number of selectors 1310705 +* pt2_n_tasks_max 132 +* Number of tasks 1466622 +* Number of fragmented tasks 10667 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199128087610 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.515097 0.106E-02 0.636940 0.125E-01 0.010062 0.759E-04 517.9222 + 4 -263.514313 0.111E-02 0.632180 0.986E-02 0.009952 0.130E-03 630.8803 + 5 -263.514280 0.864E-03 0.630692 0.787E-02 0.009970 0.998E-04 724.6067 + 6 -263.514946 0.978E-03 0.637563 0.950E-02 0.010035 0.106E-03 821.4603 + 7 -263.514589 0.900E-03 0.634511 0.857E-02 0.009998 0.964E-04 895.9115 + 8 -263.515007 0.900E-03 0.636635 0.768E-02 0.010074 0.118E-03 983.4533 + 9 -263.515299 0.838E-03 0.639898 0.735E-02 0.010099 0.109E-03 1070.3218 + 10 -263.515009 0.819E-03 0.636709 0.739E-02 0.010075 0.102E-03 1082.8982 + 11 -263.514639 0.833E-03 0.632668 0.790E-02 0.010041 0.986E-04 1104.7830 + 12 -263.514383 0.785E-03 0.630177 0.746E-02 0.010012 0.929E-04 1155.2242 + 13 -263.514413 0.735E-03 0.630429 0.691E-02 0.010014 0.877E-04 1175.4114 + 14 -263.514357 0.682E-03 0.630452 0.639E-02 0.009999 0.824E-04 1237.5778 + 15 -263.514077 0.690E-03 0.627887 0.651E-02 0.009965 0.829E-04 1277.8954 + 16 -263.514415 0.731E-03 0.631779 0.725E-02 0.009995 0.829E-04 1284.0554 + 17 -263.514258 0.704E-03 0.630391 0.695E-02 0.009975 0.803E-04 1299.6801 + 18 -263.514305 0.660E-03 0.630831 0.656E-02 0.009983 0.737E-04 1340.8375 + 19 -263.514322 0.624E-03 0.630538 0.621E-02 0.009993 0.703E-04 1413.6409 + 20 -263.514557 0.637E-03 0.631987 0.607E-02 0.010030 0.767E-04 1477.0741 + 21 -263.514529 0.593E-03 0.631711 0.571E-02 0.010029 0.693E-04 1486.8955 + 22 -263.514545 0.565E-03 0.631815 0.544E-02 0.010032 0.661E-04 1512.0939 + 23 -263.514559 0.540E-03 0.631523 0.521E-02 0.010040 0.636E-04 1529.4324 + 24 -263.514504 0.530E-03 0.630767 0.513E-02 0.010037 0.622E-04 1564.4889 + 25 -263.514352 0.531E-03 0.629161 0.518E-02 0.010022 0.615E-04 1582.5297 + 26 -263.514363 0.510E-03 0.629557 0.499E-02 0.010018 0.592E-04 1596.4114 + 27 -263.514473 0.525E-03 0.630376 0.504E-02 0.010032 0.617E-04 1659.5098 + 28 -263.514618 0.527E-03 0.631801 0.507E-02 0.010048 0.614E-04 1706.7424 + 29 -263.514723 0.519E-03 0.632929 0.502E-02 0.010057 0.597E-04 1759.3724 + 30 -263.514965 0.557E-03 0.635428 0.546E-02 0.010080 0.622E-04 1800.6246 + 31 -263.515129 0.569E-03 0.637312 0.561E-02 0.010093 0.621E-04 1817.4337 + 32 -263.515048 0.557E-03 0.636331 0.552E-02 0.010087 0.604E-04 1862.2565 + 33 -263.515173 0.554E-03 0.637254 0.543E-02 0.010104 0.608E-04 1885.6604 + 34 -263.515096 0.560E-03 0.636527 0.543E-02 0.010095 0.619E-04 1934.2720 + 35 -263.515039 0.547E-03 0.636028 0.530E-02 0.010088 0.605E-04 1952.0800 + 36 -263.515086 0.529E-03 0.636826 0.522E-02 0.010089 0.575E-04 1970.4558 + 37 -263.515153 0.519E-03 0.637573 0.513E-02 0.010095 0.562E-04 1988.7835 + 38 -263.515035 0.519E-03 0.636230 0.517E-02 0.010085 0.555E-04 1998.0563 + 39 -263.515236 0.551E-03 0.638619 0.561E-02 0.010102 0.581E-04 2016.2801 + 40 -263.515305 0.541E-03 0.639254 0.550E-02 0.010110 0.571E-04 2032.7608 + 41 -263.515327 0.528E-03 0.639397 0.536E-02 0.010113 0.558E-04 2066.0589 + 42 -263.515325 0.507E-03 0.639057 0.515E-02 0.010117 0.539E-04 2093.2383 + 43 -263.515241 0.502E-03 0.638323 0.508E-02 0.010108 0.534E-04 2134.6843 + 44 -263.515144 0.485E-03 0.637420 0.494E-02 0.010097 0.514E-04 2144.1524 + 45 -263.515158 0.475E-03 0.637603 0.484E-02 0.010097 0.502E-04 2161.7638 + 46 -263.515297 0.485E-03 0.639161 0.498E-02 0.010109 0.506E-04 2169.5153 + 47 -263.515274 0.475E-03 0.638614 0.486E-02 0.010111 0.495E-04 2202.7722 + 48 -263.515354 0.472E-03 0.639405 0.482E-02 0.010119 0.491E-04 2216.8653 + 49 -263.515262 0.457E-03 0.638241 0.469E-02 0.010113 0.474E-04 2234.0392 + 50 -263.515350 0.457E-03 0.639256 0.470E-02 0.010121 0.471E-04 2254.7093 + 51 -263.515354 0.448E-03 0.639354 0.461E-02 0.010121 0.462E-04 2270.7907 + 52 -263.515348 0.443E-03 0.639136 0.458E-02 0.010122 0.454E-04 2285.6111 + 53 -263.515383 0.436E-03 0.639418 0.450E-02 0.010126 0.447E-04 2295.5560 + 54 -263.515327 0.432E-03 0.638791 0.446E-02 0.010121 0.441E-04 2316.8592 + 55 -263.515331 0.421E-03 0.638926 0.437E-02 0.010120 0.429E-04 2328.5596 + 56 -263.515368 0.415E-03 0.639384 0.431E-02 0.010123 0.422E-04 2333.1509 + 57 -263.515407 0.410E-03 0.639718 0.425E-02 0.010127 0.417E-04 2335.3565 + 58 -263.515434 0.403E-03 0.640176 0.420E-02 0.010128 0.409E-04 2350.6245 + 59 -263.515465 0.398E-03 0.640515 0.414E-02 0.010131 0.403E-04 2355.4072 + 60 -263.515471 0.391E-03 0.640443 0.407E-02 0.010133 0.397E-04 2364.8254 + 61 -263.515379 0.383E-03 0.639387 0.397E-02 0.010125 0.392E-04 2372.2637 + 62 -263.515502 0.397E-03 0.640689 0.412E-02 0.010137 0.404E-04 2382.2505 + 63 -263.515544 0.392E-03 0.641088 0.408E-02 0.010141 0.400E-04 2399.2076 + 64 -263.515489 0.396E-03 0.640507 0.410E-02 0.010136 0.403E-04 2400.7379 + 65 -263.515494 0.390E-03 0.640524 0.404E-02 0.010137 0.397E-04 2406.6818 + 67 -263.515504 0.382E-03 0.640502 0.397E-02 0.010140 0.388E-04 2419.0934 + 68 -263.515462 0.379E-03 0.640100 0.393E-02 0.010135 0.386E-04 2429.7329 + 69 -263.515468 0.374E-03 0.640214 0.388E-02 0.010135 0.380E-04 2442.5635 + 70 -263.515509 0.370E-03 0.640535 0.383E-02 0.010140 0.378E-04 2444.3328 + 71 -263.515477 0.362E-03 0.640344 0.377E-02 0.010135 0.366E-04 2460.4137 + 72 -263.515439 0.359E-03 0.640082 0.373E-02 0.010130 0.364E-04 2463.4537 + 73 -263.515545 0.370E-03 0.641182 0.384E-02 0.010140 0.374E-04 2469.0738 + 74 -263.515552 0.365E-03 0.641322 0.379E-02 0.010140 0.369E-04 2486.0005 + 75 -263.515478 0.355E-03 0.640551 0.371E-02 0.010133 0.355E-04 2494.8124 + 76 -263.515439 0.352E-03 0.640090 0.369E-02 0.010130 0.351E-04 2502.4124 + 77 -263.515428 0.348E-03 0.639985 0.365E-02 0.010129 0.347E-04 2517.1460 + 78 -263.515424 0.343E-03 0.640069 0.360E-02 0.010128 0.343E-04 2528.7406 + 79 -263.515407 0.339E-03 0.639828 0.356E-02 0.010127 0.339E-04 2531.2645 + 80 -263.515384 0.336E-03 0.639588 0.353E-02 0.010124 0.335E-04 2548.4626 + 81 -263.515379 0.332E-03 0.639498 0.348E-02 0.010124 0.331E-04 2553.5141 + 82 -263.515381 0.327E-03 0.639574 0.344E-02 0.010124 0.327E-04 2564.6473 + 83 -263.515391 0.318E-03 0.639405 0.335E-02 0.010129 0.317E-04 2569.9438 + 84 -263.515470 0.324E-03 0.640201 0.341E-02 0.010137 0.323E-04 2580.9068 + 85 -263.515494 0.321E-03 0.640580 0.339E-02 0.010137 0.319E-04 2591.5850 + 86 -263.515493 0.317E-03 0.640568 0.335E-02 0.010137 0.315E-04 2605.6706 + 87 -263.515487 0.314E-03 0.640442 0.331E-02 0.010138 0.312E-04 2619.0727 + 88 -263.515483 0.310E-03 0.640295 0.328E-02 0.010139 0.308E-04 2621.1790 + 89 -263.515434 0.308E-03 0.639959 0.326E-02 0.010131 0.304E-04 2628.9730 + 90 -263.515434 0.304E-03 0.639970 0.322E-02 0.010131 0.301E-04 2631.5164 + 91 -263.515450 0.301E-03 0.640155 0.319E-02 0.010132 0.298E-04 2648.6834 + 92 -263.515441 0.298E-03 0.640042 0.316E-02 0.010131 0.294E-04 2658.6431 + 93 -263.515403 0.297E-03 0.639655 0.315E-02 0.010128 0.294E-04 2666.7585 + 94 -263.515397 0.294E-03 0.639618 0.311E-02 0.010126 0.291E-04 2670.1049 + 95 -263.515397 0.291E-03 0.639647 0.308E-02 0.010126 0.288E-04 2674.0796 + 96 -263.515477 0.286E-03 0.640187 0.304E-02 0.010138 0.281E-04 2684.9272 + 97 -263.515535 0.289E-03 0.640913 0.310E-02 0.010142 0.282E-04 2697.4686 + 98 -263.515497 0.289E-03 0.640572 0.308E-02 0.010138 0.282E-04 2702.7904 + 100 -263.515489 0.284E-03 0.640451 0.304E-02 0.010137 0.277E-04 2714.5996 + 101 -263.515532 0.284E-03 0.640934 0.304E-02 0.010142 0.277E-04 2718.3132 + 103 -263.515515 0.279E-03 0.640775 0.299E-02 0.010139 0.272E-04 2734.6072 + 104 -263.515508 0.277E-03 0.640773 0.296E-02 0.010138 0.270E-04 2750.3539 + 105 -263.515506 0.267E-03 0.640733 0.289E-02 0.010138 0.260E-04 2761.0581 + 106 -263.515498 0.265E-03 0.640577 0.286E-02 0.010138 0.257E-04 2762.4836 + 107 -263.515492 0.262E-03 0.640584 0.284E-02 0.010137 0.255E-04 2769.3555 + 109 -263.515506 0.267E-03 0.640752 0.290E-02 0.010138 0.257E-04 2776.6931 + 110 -263.515586 0.276E-03 0.641579 0.299E-02 0.010146 0.266E-04 2784.2670 + 111 -263.515585 0.273E-03 0.641533 0.296E-02 0.010147 0.264E-04 2798.2148 + 112 -263.515582 0.271E-03 0.641501 0.293E-02 0.010146 0.261E-04 2801.3022 + 113 -263.515591 0.269E-03 0.641614 0.291E-02 0.010147 0.259E-04 2813.2649 + 114 -263.515626 0.269E-03 0.641872 0.290E-02 0.010151 0.261E-04 2825.5534 + 115 -263.515622 0.265E-03 0.641812 0.287E-02 0.010152 0.255E-04 2834.1616 + 117 -263.515644 0.261E-03 0.641908 0.283E-02 0.010156 0.253E-04 2837.8050 + 118 -263.515695 0.264E-03 0.642386 0.285E-02 0.010161 0.256E-04 2846.1035 + 119 -263.515686 0.262E-03 0.642297 0.283E-02 0.010160 0.254E-04 2849.5586 + 120 -263.515717 0.262E-03 0.642669 0.283E-02 0.010163 0.253E-04 2863.0934 + 121 -263.515725 0.260E-03 0.642751 0.280E-02 0.010163 0.251E-04 2865.6603 + 122 -263.515713 0.258E-03 0.642681 0.278E-02 0.010161 0.250E-04 2875.6999 + 123 -263.515755 0.259E-03 0.643049 0.278E-02 0.010166 0.253E-04 2892.0406 + 124 -263.515729 0.261E-03 0.642619 0.280E-02 0.010166 0.254E-04 2907.9531 + 125 -263.515750 0.259E-03 0.642792 0.279E-02 0.010169 0.253E-04 2919.4479 + 126 -263.515729 0.258E-03 0.642631 0.277E-02 0.010166 0.253E-04 2933.2623 + 127 -263.515715 0.256E-03 0.642510 0.275E-02 0.010164 0.251E-04 2935.7042 + 128 -263.515692 0.255E-03 0.642346 0.273E-02 0.010161 0.251E-04 2949.5900 + 129 -263.515699 0.254E-03 0.642434 0.271E-02 0.010162 0.249E-04 2954.7046 + 131 -263.515682 0.250E-03 0.642203 0.268E-02 0.010161 0.245E-04 2963.9979 + 132 -263.515682 0.248E-03 0.642163 0.266E-02 0.010161 0.243E-04 2966.7805 + 133 -263.515706 0.247E-03 0.642455 0.265E-02 0.010163 0.242E-04 2971.2306 + 134 -263.515760 0.246E-03 0.643012 0.263E-02 0.010168 0.243E-04 2980.8424 + 135 -263.515772 0.245E-03 0.643073 0.261E-02 0.010170 0.242E-04 2986.1879 + 136 -263.515779 0.243E-03 0.643162 0.260E-02 0.010170 0.240E-04 2995.8097 + 137 -263.515769 0.241E-03 0.643082 0.258E-02 0.010169 0.238E-04 3011.9977 + 138 -263.515740 0.241E-03 0.642756 0.258E-02 0.010167 0.238E-04 3020.1756 + 139 -263.515738 0.240E-03 0.642720 0.256E-02 0.010167 0.236E-04 3023.3418 + 141 -263.515742 0.236E-03 0.642750 0.252E-02 0.010167 0.233E-04 3034.5140 + 142 -263.515747 0.233E-03 0.642789 0.249E-02 0.010168 0.228E-04 3043.1475 + 143 -263.515744 0.231E-03 0.642752 0.248E-02 0.010167 0.227E-04 3055.4940 + 144 -263.515742 0.230E-03 0.642745 0.246E-02 0.010167 0.225E-04 3061.1571 + 145 -263.515743 0.228E-03 0.642661 0.244E-02 0.010168 0.224E-04 3064.5625 + 146 -263.515762 0.227E-03 0.642870 0.244E-02 0.010170 0.223E-04 3073.5664 + 147 -263.515731 0.228E-03 0.642568 0.244E-02 0.010167 0.224E-04 3085.8763 + 148 -263.515746 0.227E-03 0.642728 0.243E-02 0.010168 0.223E-04 3094.0709 + 149 -263.515762 0.226E-03 0.642927 0.242E-02 0.010169 0.221E-04 3102.8445 + 150 -263.515766 0.224E-03 0.643033 0.239E-02 0.010169 0.220E-04 3106.0796 + 151 -263.515748 0.223E-03 0.642846 0.239E-02 0.010167 0.219E-04 3117.5017 + 152 -263.515792 0.226E-03 0.643333 0.242E-02 0.010171 0.221E-04 3129.0374 + 153 -263.515790 0.225E-03 0.643344 0.240E-02 0.010171 0.220E-04 3140.4977 + 154 -263.515800 0.223E-03 0.643524 0.239E-02 0.010171 0.218E-04 3153.1183 + 155 -263.515791 0.222E-03 0.643392 0.238E-02 0.010170 0.217E-04 3165.8130 + 156 -263.515813 0.222E-03 0.643637 0.238E-02 0.010172 0.217E-04 3172.1573 + 157 -263.515834 0.221E-03 0.643829 0.237E-02 0.010174 0.215E-04 3181.5692 + 158 -263.515893 0.227E-03 0.644468 0.244E-02 0.010180 0.220E-04 3188.0340 + 159 -263.515929 0.228E-03 0.644876 0.246E-02 0.010183 0.222E-04 3196.3660 + 160 -263.515912 0.228E-03 0.644732 0.245E-02 0.010181 0.221E-04 3205.3664 + 161 -263.515907 0.226E-03 0.644619 0.244E-02 0.010181 0.220E-04 3210.1836 + 162 -263.515911 0.225E-03 0.644646 0.242E-02 0.010182 0.218E-04 3214.7935 + 163 -263.515947 0.226E-03 0.645013 0.244E-02 0.010185 0.220E-04 3227.9150 + 165 -263.515957 0.224E-03 0.645112 0.241E-02 0.010186 0.217E-04 3241.5367 + 167 -263.515968 0.222E-03 0.645322 0.239E-02 0.010186 0.215E-04 3247.5985 + 168 -263.516001 0.221E-03 0.645715 0.239E-02 0.010189 0.213E-04 3255.1236 + 169 -263.515975 0.222E-03 0.645474 0.239E-02 0.010186 0.214E-04 3265.8050 + 170 -263.515994 0.221E-03 0.645716 0.239E-02 0.010187 0.213E-04 3277.6451 + 171 -263.515980 0.220E-03 0.645531 0.238E-02 0.010186 0.212E-04 3290.8189 + 172 -263.515988 0.219E-03 0.645650 0.237E-02 0.010187 0.211E-04 3301.4891 + 173 -263.515990 0.218E-03 0.645681 0.236E-02 0.010187 0.210E-04 3304.0651 + 174 -263.515973 0.217E-03 0.645552 0.235E-02 0.010185 0.209E-04 3313.7912 + 175 -263.515970 0.216E-03 0.645558 0.233E-02 0.010184 0.208E-04 3325.7124 + 176 -263.515985 0.216E-03 0.645732 0.233E-02 0.010186 0.208E-04 3333.4732 + 177 -263.516001 0.215E-03 0.645880 0.232E-02 0.010187 0.207E-04 3342.0289 + 179 -263.516042 0.210E-03 0.646320 0.225E-02 0.010191 0.204E-04 3345.0121 + 180 -263.516032 0.209E-03 0.646169 0.225E-02 0.010191 0.203E-04 3347.2743 + 181 -263.516037 0.208E-03 0.646220 0.223E-02 0.010191 0.202E-04 3360.1876 + 182 -263.516059 0.208E-03 0.646456 0.223E-02 0.010193 0.202E-04 3372.8021 + 183 -263.516083 0.208E-03 0.646698 0.224E-02 0.010196 0.202E-04 3374.7623 + 185 -263.516112 0.207E-03 0.647046 0.223E-02 0.010198 0.201E-04 3376.9462 + 186 -263.516111 0.206E-03 0.647027 0.221E-02 0.010198 0.200E-04 3385.5829 + 188 -263.516133 0.203E-03 0.647224 0.218E-02 0.010201 0.198E-04 3394.8855 + 189 -263.516154 0.203E-03 0.647461 0.218E-02 0.010203 0.198E-04 3403.0504 + 190 -263.516154 0.202E-03 0.647465 0.217E-02 0.010203 0.197E-04 3412.0174 + 191 -263.516144 0.201E-03 0.647316 0.217E-02 0.010202 0.196E-04 3421.6391 + 192 -263.516159 0.201E-03 0.647495 0.216E-02 0.010204 0.195E-04 3426.4875 + 193 -263.516154 0.200E-03 0.647425 0.215E-02 0.010203 0.194E-04 3432.8653 + 194 -263.516136 0.200E-03 0.647233 0.215E-02 0.010201 0.194E-04 3445.0724 + 195 -263.516126 0.199E-03 0.647135 0.214E-02 0.010201 0.193E-04 3449.1659 + 196 -263.516118 0.198E-03 0.647025 0.213E-02 0.010200 0.192E-04 3454.3175 + 197 -263.516116 0.194E-03 0.647075 0.209E-02 0.010199 0.189E-04 3458.7829 + 198 -263.516098 0.194E-03 0.646883 0.209E-02 0.010197 0.189E-04 3468.8189 + 199 -263.516084 0.194E-03 0.646752 0.208E-02 0.010195 0.188E-04 3469.8903 + 201 -263.516082 0.192E-03 0.646727 0.206E-02 0.010195 0.186E-04 3479.6967 + 202 -263.516088 0.191E-03 0.646765 0.205E-02 0.010196 0.186E-04 3481.7598 + 203 -263.516089 0.190E-03 0.646761 0.204E-02 0.010196 0.185E-04 3493.4480 + 205 -263.516089 0.188E-03 0.646716 0.203E-02 0.010197 0.183E-04 3496.7315 + 206 -263.516104 0.188E-03 0.646858 0.202E-02 0.010198 0.183E-04 3499.3025 + 207 -263.516102 0.186E-03 0.646758 0.199E-02 0.010199 0.181E-04 3511.2378 + 208 -263.516104 0.185E-03 0.646783 0.199E-02 0.010200 0.180E-04 3516.3017 + 210 -263.516132 0.184E-03 0.647081 0.198E-02 0.010202 0.179E-04 3519.6709 + 212 -263.516156 0.183E-03 0.647388 0.197E-02 0.010204 0.178E-04 3525.0208 + 213 -263.516151 0.183E-03 0.647310 0.197E-02 0.010204 0.177E-04 3532.2002 + 214 -263.516126 0.183E-03 0.647047 0.198E-02 0.010201 0.178E-04 3539.0554 + 215 -263.516136 0.183E-03 0.647146 0.197E-02 0.010202 0.178E-04 3548.8832 + 216 -263.516133 0.182E-03 0.647070 0.196E-02 0.010202 0.177E-04 3558.5808 + 217 -263.516125 0.181E-03 0.646961 0.196E-02 0.010202 0.176E-04 3565.9370 + 218 -263.516114 0.181E-03 0.646840 0.195E-02 0.010201 0.176E-04 3577.2242 + 220 -263.516119 0.179E-03 0.646852 0.192E-02 0.010202 0.175E-04 3581.6918 + 221 -263.516122 0.178E-03 0.646885 0.192E-02 0.010202 0.174E-04 3589.7770 + 222 -263.516129 0.178E-03 0.646980 0.191E-02 0.010203 0.173E-04 3592.5305 + 223 -263.516116 0.177E-03 0.646837 0.191E-02 0.010202 0.173E-04 3595.6446 + 224 -263.516110 0.177E-03 0.646759 0.190E-02 0.010201 0.172E-04 3605.7396 + 226 -263.516130 0.175E-03 0.646987 0.189E-02 0.010203 0.171E-04 3613.5584 + 227 -263.516134 0.175E-03 0.647052 0.188E-02 0.010203 0.170E-04 3621.4167 + 228 -263.516134 0.174E-03 0.647090 0.187E-02 0.010203 0.169E-04 3633.5094 + 229 -263.516130 0.173E-03 0.647026 0.187E-02 0.010202 0.169E-04 3642.5734 + 230 -263.516120 0.173E-03 0.646900 0.186E-02 0.010202 0.168E-04 3646.9088 + 231 -263.516102 0.173E-03 0.646734 0.186E-02 0.010200 0.168E-04 3655.1304 + 232 -263.516040 0.174E-03 0.646211 0.187E-02 0.010192 0.168E-04 3664.8515 + 234 -263.516040 0.172E-03 0.646207 0.186E-02 0.010192 0.167E-04 3672.2553 + 235 -263.516046 0.172E-03 0.646295 0.185E-02 0.010193 0.166E-04 3677.9080 + 236 -263.516060 0.172E-03 0.646404 0.185E-02 0.010194 0.166E-04 3681.3953 + 237 -263.516064 0.171E-03 0.646425 0.184E-02 0.010195 0.165E-04 3684.9371 + 239 -263.516086 0.171E-03 0.646680 0.184E-02 0.010197 0.165E-04 3688.4681 + 240 -263.516081 0.170E-03 0.646621 0.183E-02 0.010197 0.165E-04 3691.0382 + 241 -263.516078 0.169E-03 0.646591 0.183E-02 0.010196 0.164E-04 3697.0329 + 242 -263.516072 0.169E-03 0.646521 0.182E-02 0.010196 0.163E-04 3703.2681 + 243 -263.516075 0.168E-03 0.646569 0.181E-02 0.010196 0.163E-04 3705.5730 + 244 -263.516084 0.168E-03 0.646638 0.181E-02 0.010197 0.162E-04 3715.3218 + 245 -263.516089 0.167E-03 0.646696 0.180E-02 0.010197 0.162E-04 3721.7400 + 247 -263.516077 0.166E-03 0.646588 0.179E-02 0.010196 0.161E-04 3726.6212 + 248 -263.516059 0.167E-03 0.646411 0.179E-02 0.010194 0.162E-04 3735.3025 + 249 -263.516065 0.166E-03 0.646456 0.179E-02 0.010195 0.161E-04 3736.9368 + 250 -263.516069 0.166E-03 0.646505 0.178E-02 0.010195 0.161E-04 3740.6042 + 251 -263.516068 0.165E-03 0.646472 0.177E-02 0.010196 0.160E-04 3752.0849 + 253 -263.516079 0.164E-03 0.646567 0.177E-02 0.010197 0.160E-04 3757.6662 + 254 -263.516104 0.166E-03 0.646813 0.178E-02 0.010200 0.162E-04 3761.4381 + 255 -263.516097 0.165E-03 0.646736 0.177E-02 0.010199 0.161E-04 3768.2282 + 256 -263.516077 0.166E-03 0.646519 0.178E-02 0.010197 0.162E-04 3771.0389 + 257 -263.516072 0.165E-03 0.646462 0.177E-02 0.010197 0.161E-04 3781.0755 + 258 -263.516055 0.165E-03 0.646279 0.177E-02 0.010195 0.161E-04 3790.4652 + 259 -263.516058 0.165E-03 0.646297 0.177E-02 0.010195 0.161E-04 3795.7973 + 260 -263.516064 0.164E-03 0.646370 0.176E-02 0.010196 0.160E-04 3804.0854 + 262 -263.516024 0.163E-03 0.646028 0.175E-02 0.010191 0.158E-04 3808.6638 + 263 -263.516012 0.163E-03 0.645896 0.175E-02 0.010190 0.158E-04 3817.9583 + 264 -263.516014 0.162E-03 0.645922 0.174E-02 0.010190 0.158E-04 3826.0504 + 265 -263.516015 0.162E-03 0.645932 0.174E-02 0.010190 0.157E-04 3828.9541 + 266 -263.516022 0.161E-03 0.646006 0.173E-02 0.010191 0.157E-04 3838.4001 + 267 -263.516022 0.161E-03 0.646004 0.173E-02 0.010191 0.156E-04 3844.7343 + 268 -263.516023 0.160E-03 0.646023 0.172E-02 0.010191 0.155E-04 3847.9461 + 269 -263.516037 0.160E-03 0.646171 0.172E-02 0.010192 0.155E-04 3850.0569 + 270 -263.516043 0.160E-03 0.646246 0.172E-02 0.010193 0.155E-04 3857.9285 + 271 -263.516040 0.159E-03 0.646218 0.171E-02 0.010193 0.154E-04 3861.8372 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.019256169509782E-002 + ------- + +.. >>>>> [ RES MEM : 5.030602 GB ] [ VIRT MEM : 16.317009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5399.877290 s ] [ CPU TIME: 684043.670451 s ] <<<<< .. + +* Number of generators 1310705 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.030602 GB ] [ VIRT MEM : 16.317009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5400.039008 s ] [ CPU TIME: 684062.942115 s ] <<<<< .. + +* Number of selectors 1310705 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9065984278212601 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43627718 +# PT2 -0.07976291 0.00015910 +# rPT2 -0.07895813 0.00015750 +# +# E+PT2 -263.51604009 0.00015910 +# E+rPT2 -263.51523531 0.00015750 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.206709386349937E-003 + E = -263.436277179917 + Variance = 0.646217899126175 +/- 1.709180250578131E-003 + PT norm = 0.100958217570923 +/- 7.643390638496976E-005 + PT2 = -7.976291236710001E-002 +/- 1.591032703869739E-004 + rPT2 = -7.895812678847909E-002 +/- 1.574979626854503E-004 + E+PT2 = -263.516040092284 +/- 1.591032703869739E-004 + E+rPT2 = -263.515235306706 +/- 1.574979626854503E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.49722491755 + Vee = 295.606492998026 + Vecp = 0.000000000000000E+000 + T = 263.184161466123 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0870 -263.57724341 + -0.0955 -263.57792835 + -0.1054 -263.57702901 + -0.1178 -263.57593420 + -0.1346 -263.57357037 + -0.1584 -263.56981483 + -0.1915 -263.56470868 + =========== =================== + +* Number of unique alpha determinants 222892 +* Number of unique beta determinants 222887 + +.. >>>>> [ RES MEM : 4.328682 GB ] [ VIRT MEM : 16.168587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5426.484748 s ] [ CPU TIME: 687358.830742 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.841963965445757 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4362771799 0.003207 0.183E-02 + 1 -263.4496357829 0.003168 0.225E-03 + 2 -263.4499842947 0.003303 0.213E-04 + 3 -263.4500462674 0.003366 0.253E-05 + 4 -263.4500609309 0.003383 0.595E-06 + 5 -263.4500649057 0.003387 0.162E-06 + 6 -263.4500658826 0.003391 0.367E-07 + 7 -263.4500661057 0.003392 0.817E-08 + 8 -263.4500661529 0.003393 0.187E-08 + 9 -263.4500661635 0.003393 0.432E-09 + 10 -263.4500661660 0.003394 0.105E-09 + 11 -263.4500661666 0.003394 0.264E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.912632 GB ] [ VIRT MEM : 19.381390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5701.470708 s ] [ CPU TIME: 722038.473717 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.061024 GB ] [ VIRT MEM : 15.857937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5701.758656 s ] [ CPU TIME: 722059.496948 s ] <<<<< .. + +* Energy of state 1 -263.4500661665895 +* S^2 of state 1 0.3393877929257821E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.054077 GB ] [ VIRT MEM : 15.868683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5715.951053 s ] [ CPU TIME: 722263.838751 s ] <<<<< .. + +* Number of generators 2621426 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.108353 GB ] [ VIRT MEM : 15.917503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5716.682244 s ] [ CPU TIME: 722350.873281 s ] <<<<< .. + +* Number of selectors 2621426 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4500661665895 + +.. >>>>> [ RES MEM : 4.440594 GB ] [ VIRT MEM : 16.276714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5717.412134 s ] [ CPU TIME: 722444.290966 s ] <<<<< .. + +* Number of generators 2621426 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.440834 GB ] [ VIRT MEM : 16.276714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5717.448983 s ] [ CPU TIME: 722449.004431 s ] <<<<< .. + +* Number of selectors 2621426 +* pt2_n_tasks_max 263 +* Number of tasks 2893500 +* Number of fragmented tasks 11354 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359884522855 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.521508 0.380E-02 0.590508 0.450E-01 0.008959 0.321E-03 1598.8989 + 4 -263.523782 0.359E-02 0.616181 0.414E-01 0.009153 0.306E-03 1945.4659 + 5 -263.523059 0.282E-02 0.605879 0.333E-01 0.009122 0.231E-03 2234.5412 + 6 -263.522462 0.236E-02 0.600177 0.276E-01 0.009053 0.200E-03 2533.1637 + 7 -263.522593 0.198E-02 0.601329 0.231E-01 0.009066 0.169E-03 2727.0717 + 8 -263.522603 0.169E-02 0.601702 0.198E-01 0.009065 0.144E-03 2997.9499 + 9 -263.522285 0.152E-02 0.597600 0.178E-01 0.009045 0.129E-03 3261.8608 + 10 -263.522066 0.138E-02 0.594879 0.162E-01 0.009030 0.117E-03 3299.1977 + 11 -263.522208 0.125E-02 0.596190 0.147E-01 0.009047 0.106E-03 3377.1232 + 12 -263.522272 0.114E-02 0.596614 0.134E-01 0.009052 0.965E-04 3542.5611 + 13 -263.522557 0.109E-02 0.600743 0.130E-01 0.009067 0.899E-04 3603.3463 + 14 -263.522324 0.104E-02 0.598309 0.123E-01 0.009045 0.861E-04 3806.2818 + 15 -263.522347 0.960E-03 0.598392 0.114E-01 0.009046 0.802E-04 3935.2189 + 16 -263.522290 0.899E-03 0.596970 0.107E-01 0.009050 0.750E-04 3954.1082 + 17 -263.522466 0.857E-03 0.598636 0.102E-01 0.009069 0.710E-04 3998.6499 + 18 -263.522544 0.811E-03 0.598976 0.966E-02 0.009083 0.683E-04 4114.9078 + 19 -263.522492 0.766E-03 0.598827 0.906E-02 0.009072 0.663E-04 4310.8676 + 20 -263.522182 0.792E-03 0.595326 0.930E-02 0.009044 0.688E-04 4535.5993 + 21 -263.522046 0.765E-03 0.593644 0.900E-02 0.009034 0.662E-04 4556.0487 + 22 -263.521991 0.739E-03 0.592917 0.867E-02 0.009030 0.643E-04 4612.5782 + 23 -263.522073 0.711E-03 0.593798 0.833E-02 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12654.4892 + 423 -263.521449 0.151E-03 0.588787 0.163E-02 0.008952 0.144E-04 12673.1599 + 424 -263.521431 0.151E-03 0.588600 0.164E-02 0.008951 0.145E-04 12678.2722 + 425 -263.521429 0.151E-03 0.588580 0.163E-02 0.008950 0.145E-04 12687.0150 + 426 -263.521439 0.151E-03 0.588682 0.163E-02 0.008951 0.145E-04 12690.8824 + 427 -263.521433 0.151E-03 0.588606 0.163E-02 0.008951 0.144E-04 12702.6779 + 428 -263.521438 0.151E-03 0.588676 0.163E-02 0.008951 0.144E-04 12705.7075 + 429 -263.521450 0.151E-03 0.588808 0.163E-02 0.008952 0.144E-04 12708.5830 + 430 -263.521454 0.150E-03 0.588869 0.163E-02 0.008953 0.144E-04 12731.2919 + 432 -263.521457 0.150E-03 0.588881 0.162E-02 0.008953 0.143E-04 12751.1147 + 433 -263.521468 0.149E-03 0.588994 0.162E-02 0.008954 0.142E-04 12758.9327 + 434 -263.521473 0.149E-03 0.589043 0.161E-02 0.008955 0.142E-04 12760.3178 + 435 -263.521482 0.149E-03 0.589159 0.161E-02 0.008955 0.142E-04 12762.6647 + 436 -263.521478 0.148E-03 0.589133 0.161E-02 0.008955 0.142E-04 12767.6767 + 437 -263.521481 0.148E-03 0.589162 0.161E-02 0.008955 0.141E-04 12775.7677 + 438 -263.521483 0.148E-03 0.589192 0.160E-02 0.008955 0.141E-04 12787.3656 + 439 -263.521488 0.148E-03 0.589256 0.160E-02 0.008956 0.141E-04 12792.2919 + 440 -263.521492 0.147E-03 0.589285 0.160E-02 0.008956 0.141E-04 12810.0386 + 441 -263.521495 0.147E-03 0.589327 0.159E-02 0.008956 0.140E-04 12816.9589 + 442 -263.521499 0.147E-03 0.589356 0.159E-02 0.008957 0.140E-04 12836.6593 + 444 -263.521484 0.146E-03 0.589194 0.159E-02 0.008955 0.140E-04 12840.1735 + 445 -263.521483 0.146E-03 0.589171 0.158E-02 0.008955 0.140E-04 12844.6640 + 446 -263.521497 0.146E-03 0.589320 0.159E-02 0.008957 0.140E-04 12858.4763 + 448 -263.521511 0.147E-03 0.589467 0.159E-02 0.008958 0.140E-04 12860.6151 + 449 -263.521515 0.147E-03 0.589512 0.159E-02 0.008958 0.140E-04 12864.7083 + 450 -263.521511 0.146E-03 0.589471 0.159E-02 0.008958 0.140E-04 12871.9111 + 451 -263.521506 0.146E-03 0.589419 0.158E-02 0.008958 0.139E-04 12873.5546 + 452 -263.521509 0.146E-03 0.589444 0.158E-02 0.008958 0.139E-04 12888.3946 + 453 -263.521501 0.146E-03 0.589360 0.158E-02 0.008957 0.139E-04 12899.6454 + 454 -263.521492 0.146E-03 0.589263 0.158E-02 0.008956 0.139E-04 12917.1948 + 455 -263.521501 0.146E-03 0.589360 0.158E-02 0.008957 0.139E-04 12923.9707 + 456 -263.521511 0.146E-03 0.589474 0.158E-02 0.008958 0.139E-04 12931.5683 + 457 -263.521490 0.145E-03 0.589252 0.158E-02 0.008956 0.138E-04 12938.8226 + 459 -263.521485 0.145E-03 0.589187 0.158E-02 0.008956 0.138E-04 12945.7292 + 460 -263.521510 0.147E-03 0.589428 0.160E-02 0.008958 0.140E-04 12948.9275 + 461 -263.521500 0.147E-03 0.589322 0.160E-02 0.008957 0.140E-04 12954.2616 + 462 -263.521507 0.147E-03 0.589393 0.159E-02 0.008958 0.140E-04 12970.7868 + 463 -263.521498 0.147E-03 0.589294 0.159E-02 0.008957 0.140E-04 12975.6432 + 464 -263.521513 0.148E-03 0.589468 0.160E-02 0.008959 0.141E-04 12979.3891 + 466 -263.521516 0.147E-03 0.589487 0.159E-02 0.008959 0.140E-04 12986.3055 + 467 -263.521517 0.147E-03 0.589522 0.159E-02 0.008959 0.140E-04 12995.1998 + 468 -263.521526 0.147E-03 0.589618 0.159E-02 0.008960 0.140E-04 13002.7092 + 472 -263.521537 0.146E-03 0.589740 0.158E-02 0.008961 0.139E-04 13006.7085 + 473 -263.521528 0.146E-03 0.589635 0.158E-02 0.008960 0.139E-04 13023.3893 + 474 -263.521532 0.145E-03 0.589659 0.158E-02 0.008961 0.138E-04 13035.8124 + 475 -263.521550 0.146E-03 0.589844 0.158E-02 0.008962 0.139E-04 13046.1518 + 477 -263.521538 0.146E-03 0.589710 0.158E-02 0.008961 0.139E-04 13053.1299 + 479 -263.521535 0.145E-03 0.589682 0.157E-02 0.008961 0.139E-04 13069.3906 + 480 -263.521523 0.145E-03 0.589563 0.158E-02 0.008960 0.139E-04 13077.0331 + 481 -263.521515 0.145E-03 0.589475 0.157E-02 0.008959 0.139E-04 13090.0012 + 482 -263.521506 0.145E-03 0.589395 0.157E-02 0.008958 0.139E-04 13097.9848 + 483 -263.521501 0.145E-03 0.589343 0.157E-02 0.008957 0.139E-04 13104.3301 + 484 -263.521493 0.145E-03 0.589247 0.157E-02 0.008957 0.138E-04 13111.8454 + 485 -263.521491 0.145E-03 0.589216 0.157E-02 0.008957 0.138E-04 13123.2398 + 486 -263.521481 0.144E-03 0.589152 0.156E-02 0.008955 0.137E-04 13129.6597 + 487 -263.521481 0.144E-03 0.589153 0.155E-02 0.008955 0.137E-04 13143.5941 + 488 -263.521484 0.143E-03 0.589193 0.155E-02 0.008955 0.137E-04 13147.7815 + 489 -263.521482 0.143E-03 0.589160 0.155E-02 0.008955 0.136E-04 13164.5192 + 490 -263.521485 0.143E-03 0.589196 0.155E-02 0.008956 0.136E-04 13174.8877 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.955624529656148E-003 + ------- + +.. >>>>> [ RES MEM : 5.429520 GB ] [ VIRT MEM : 16.841797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18911.043953 s ] [ CPU TIME: 2406170.555883 s ] <<<<< .. + +* Number of generators 2621426 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.429520 GB ] [ VIRT MEM : 16.841797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18911.157236 s ] [ CPU TIME: 2406183.349579 s ] <<<<< .. + +* Number of selectors 2621426 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9168189290429054 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45006617 +# PT2 -0.07141919 0.00014281 +# rPT2 -0.07078526 0.00014155 +# +# E+PT2 -263.52148535 0.00014281 +# E+rPT2 -263.52085143 0.00014155 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.393877929257821E-003 + E = -263.450066166590 + Variance = 0.589195827390440 +/- 1.546732270492717E-003 + PT norm = 9.463416153618179E-002 +/- 7.197695424480361E-005 + PT2 = -7.141918591554670E-002 +/- 1.428127193127857E-004 + rPT2 = -7.078525970737326E-002 +/- 1.415450945916085E-004 + E+PT2 = -263.521485352505 +/- 1.428127193127857E-004 + E+rPT2 = -263.520851426297 +/- 1.415450945916085E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.51506395288 + Vee = 295.581392384561 + Vecp = 0.000000000000000E+000 + T = 263.213312128246 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0790 -263.56949268 + -0.0870 -263.57305518 + -0.0955 -263.57500424 + -0.1054 -263.57539820 + -0.1178 -263.57512983 + -0.1346 -263.57358361 + -0.1584 -263.57056476 + =========== =================== + +* Number of unique alpha determinants 369371 +* Number of unique beta determinants 369387 + +.. >>>>> [ RES MEM : 5.330952 GB ] [ VIRT MEM : 17.536190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18999.828287 s ] [ CPU TIME: 2417145.264421 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.282781556248665 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4500661666 0.003394 0.173E-02 + 1 -263.4631358360 0.003301 0.210E-03 + 2 -263.4634756276 0.003442 0.187E-04 + 3 -263.4635311872 0.003504 0.227E-05 + 4 -263.4635441900 0.003520 0.563E-06 + 5 -263.4635480014 0.003521 0.163E-06 + 6 -263.4635490307 0.003523 0.392E-07 + 7 -263.4635492777 0.003524 0.912E-08 + 8 -263.4635493316 0.003524 0.217E-08 + 9 -263.4635493442 0.003524 0.543E-09 + 10 -263.4635493474 0.003525 0.140E-09 + 11 -263.4635493482 0.003525 0.375E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.360489 GB ] [ VIRT MEM : 24.933681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19934.238164 s ] [ CPU TIME: 2533386.461298 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.657318 GB ] [ VIRT MEM : 17.886791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19934.760260 s ] [ CPU TIME: 2533400.360254 s ] <<<<< .. + +* Energy of state 1 -263.4635493482002 +* S^2 of state 1 0.3524774026027225E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.231182 GB ] [ VIRT MEM : 17.435581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19963.906383 s ] [ CPU TIME: 2533743.654997 s ] <<<<< .. + +* Number of generators 5242859 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.084724 GB ] [ VIRT MEM : 16.640945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19965.542445 s ] [ CPU TIME: 2533881.502841 s ] <<<<< .. + +* Number of selectors 5242859 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4635493482002 + +.. >>>>> [ RES MEM : 5.906033 GB ] [ VIRT MEM : 17.515968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19967.675474 s ] [ CPU TIME: 2534144.942212 s ] <<<<< .. + +* Number of generators 5242859 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.945087 GB ] [ VIRT MEM : 17.555035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19967.749230 s ] [ CPU TIME: 2534148.737573 s ] <<<<< .. + +* Number of selectors 5242859 +* pt2_n_tasks_max 525 +* Number of tasks 5704947 +* Number of fragmented tasks 12040 +* Number of threads for PT2 128 +* Memory (Gb) 58.56299972880632 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.524926 0.130E-02 0.513051 0.133E-01 0.007597 0.144E-03 4897.3121 + 4 -263.525639 0.115E-02 0.516774 0.956E-02 0.007704 0.149E-03 5956.9836 + 5 -263.526785 0.151E-02 0.530061 0.159E-01 0.007801 0.156E-03 6910.6289 + 6 -263.527646 0.152E-02 0.538791 0.158E-01 0.007890 0.157E-03 7814.3786 + 7 -263.527054 0.142E-02 0.533384 0.145E-01 0.007824 0.148E-03 8415.3368 + 8 -263.526906 0.123E-02 0.531675 0.126E-01 0.007811 0.128E-03 9278.1892 + 9 -263.526494 0.117E-02 0.527060 0.122E-01 0.007773 0.120E-03 10116.0066 + 10 -263.526327 0.106E-02 0.524716 0.111E-01 0.007763 0.107E-03 10270.9898 + 11 -263.526432 0.964E-03 0.527098 0.104E-01 0.007763 0.968E-04 10399.7436 + 12 -263.525975 0.989E-03 0.522480 0.105E-01 0.007718 0.986E-04 10974.9561 + 13 -263.525701 0.951E-03 0.519045 0.103E-01 0.007698 0.928E-04 11133.3736 + 14 -263.525851 0.892E-03 0.520835 0.967E-02 0.007708 0.864E-04 11646.4285 + 15 -263.525892 0.827E-03 0.521649 0.905E-02 0.007710 0.792E-04 12031.2029 + 16 -263.525858 0.773E-03 0.521016 0.848E-02 0.007708 0.740E-04 12079.5275 + 17 -263.526093 0.765E-03 0.523915 0.844E-02 0.007723 0.720E-04 12202.0474 + 18 -263.526254 0.739E-03 0.525159 0.805E-02 0.007745 0.712E-04 12519.9447 + 19 -263.526497 0.740E-03 0.527613 0.800E-02 0.007768 0.715E-04 13161.0109 + 20 -263.526587 0.713E-03 0.529036 0.775E-02 0.007772 0.686E-04 13845.9612 + 21 -263.526752 0.698E-03 0.530525 0.752E-02 0.007792 0.683E-04 13918.0602 + 22 -263.526936 0.690E-03 0.532421 0.742E-02 0.007810 0.677E-04 14115.4675 + 23 -263.526721 0.694E-03 0.530060 0.748E-02 0.007790 0.679E-04 14238.8652 + 24 -263.526718 0.667E-03 0.530046 0.718E-02 0.007791 0.653E-04 14584.7072 + 25 -263.526455 0.693E-03 0.527256 0.744E-02 0.007766 0.674E-04 14715.1332 + 26 -263.526495 0.667E-03 0.527626 0.715E-02 0.007771 0.650E-04 14828.8704 + 27 -263.526531 0.644E-03 0.527791 0.692E-02 0.007776 0.626E-04 15422.9121 + 28 -263.526542 0.620E-03 0.527716 0.667E-02 0.007780 0.604E-04 15898.5836 + 29 -263.526754 0.635E-03 0.530179 0.688E-02 0.007797 0.611E-04 16329.6448 + 30 -263.527018 0.669E-03 0.533080 0.726E-02 0.007820 0.633E-04 16764.5462 + 31 -263.526803 0.682E-03 0.530856 0.737E-02 0.007798 0.651E-04 16891.7807 + 32 -263.526962 0.680E-03 0.532543 0.733E-02 0.007814 0.651E-04 17251.9761 + 33 -263.526898 0.662E-03 0.531326 0.718E-02 0.007815 0.631E-04 17387.4934 + 34 -263.526855 0.643E-03 0.531095 0.697E-02 0.007808 0.616E-04 17882.6850 + 35 -263.526847 0.630E-03 0.531072 0.680E-02 0.007805 0.606E-04 18007.2299 + 36 -263.526709 0.628E-03 0.529418 0.682E-02 0.007794 0.598E-04 18146.9505 + 37 -263.526613 0.617E-03 0.528305 0.674E-02 0.007786 0.582E-04 18270.0850 + 38 -263.526715 0.609E-03 0.529454 0.666E-02 0.007795 0.573E-04 18358.6808 + 39 -263.526573 0.608E-03 0.527860 0.669E-02 0.007782 0.568E-04 18533.2766 + 40 -263.526542 0.593E-03 0.527493 0.653E-02 0.007780 0.554E-04 18662.9518 + 41 -263.526544 0.579E-03 0.527536 0.636E-02 0.007779 0.540E-04 18950.0360 + 42 -263.526768 0.597E-03 0.529934 0.657E-02 0.007801 0.554E-04 19272.8686 + 43 -263.526792 0.583E-03 0.530174 0.642E-02 0.007803 0.542E-04 19643.3242 + 44 -263.526737 0.575E-03 0.529786 0.630E-02 0.007796 0.536E-04 19735.2343 + 45 -263.526931 0.595E-03 0.532075 0.657E-02 0.007812 0.549E-04 19896.7580 + 46 -263.526904 0.582E-03 0.531746 0.644E-02 0.007810 0.537E-04 19969.1194 + 47 -263.527013 0.579E-03 0.532733 0.638E-02 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-263.527413 0.138E-03 0.538008 0.150E-02 0.007848 0.130E-04 40919.3788 + 669 -263.527421 0.138E-03 0.538087 0.150E-02 0.007849 0.130E-04 40953.4543 + 670 -263.527420 0.137E-03 0.538088 0.150E-02 0.007849 0.130E-04 40973.6966 + 672 -263.527425 0.137E-03 0.538144 0.150E-02 0.007849 0.130E-04 41001.0520 + 673 -263.527426 0.137E-03 0.538158 0.149E-02 0.007849 0.130E-04 41006.7033 + 674 -263.527426 0.137E-03 0.538152 0.149E-02 0.007849 0.129E-04 41013.3848 + 675 -263.527424 0.136E-03 0.538134 0.149E-02 0.007849 0.129E-04 41027.2254 + 677 -263.527436 0.137E-03 0.538234 0.149E-02 0.007850 0.130E-04 41043.6396 + 678 -263.527433 0.136E-03 0.538218 0.149E-02 0.007850 0.129E-04 41055.2004 + 679 -263.527428 0.136E-03 0.538166 0.149E-02 0.007849 0.129E-04 41083.2366 + 680 -263.527427 0.136E-03 0.538153 0.148E-02 0.007849 0.129E-04 41088.2818 + 681 -263.527424 0.136E-03 0.538113 0.148E-02 0.007849 0.129E-04 41115.0960 + 682 -263.527422 0.136E-03 0.538106 0.148E-02 0.007849 0.129E-04 41145.8017 + 683 -263.527422 0.136E-03 0.538104 0.148E-02 0.007849 0.129E-04 41166.0629 + 684 -263.527420 0.135E-03 0.538094 0.148E-02 0.007849 0.128E-04 41194.8305 + 685 -263.527416 0.135E-03 0.538049 0.147E-02 0.007848 0.128E-04 41223.3800 + 686 -263.527412 0.135E-03 0.538015 0.147E-02 0.007848 0.128E-04 41232.1980 + 687 -263.527410 0.135E-03 0.537982 0.147E-02 0.007848 0.128E-04 41253.8076 + 690 -263.527415 0.135E-03 0.538040 0.147E-02 0.007848 0.128E-04 41267.9003 + 691 -263.527411 0.134E-03 0.537992 0.147E-02 0.007848 0.128E-04 41282.2791 + 693 -263.527409 0.134E-03 0.537985 0.146E-02 0.007847 0.127E-04 41292.0484 + 694 -263.527409 0.134E-03 0.538000 0.146E-02 0.007847 0.127E-04 41312.1796 + 695 -263.527408 0.134E-03 0.537985 0.146E-02 0.007847 0.127E-04 41320.9524 + 696 -263.527414 0.134E-03 0.538041 0.146E-02 0.007848 0.127E-04 41337.7400 + 698 -263.527440 0.136E-03 0.538320 0.148E-02 0.007850 0.129E-04 41353.3846 + 699 -263.527440 0.135E-03 0.538318 0.148E-02 0.007850 0.128E-04 41365.2513 + 700 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-263.527400 0.131E-03 0.537903 0.143E-02 0.007846 0.124E-04 41923.6186 + 746 -263.527399 0.131E-03 0.537888 0.143E-02 0.007846 0.124E-04 41951.7821 + 747 -263.527403 0.131E-03 0.537931 0.143E-02 0.007847 0.124E-04 41979.8601 + 748 -263.527412 0.131E-03 0.538028 0.143E-02 0.007847 0.124E-04 42008.1643 + 750 -263.527411 0.131E-03 0.538019 0.143E-02 0.007847 0.124E-04 42010.3671 + 751 -263.527414 0.131E-03 0.538039 0.142E-02 0.007848 0.124E-04 42013.8625 + 752 -263.527408 0.131E-03 0.537967 0.142E-02 0.007847 0.124E-04 42018.9488 + 753 -263.527405 0.130E-03 0.537940 0.142E-02 0.007847 0.124E-04 42024.5314 + 754 -263.527406 0.130E-03 0.537953 0.142E-02 0.007847 0.123E-04 42035.7260 + 756 -263.527404 0.130E-03 0.537933 0.142E-02 0.007847 0.123E-04 42041.2510 + 757 -263.527404 0.130E-03 0.537930 0.142E-02 0.007847 0.123E-04 42051.7788 + 758 -263.527412 0.130E-03 0.538023 0.142E-02 0.007848 0.123E-04 42064.8575 + 759 -263.527420 0.130E-03 0.538097 0.142E-02 0.007848 0.123E-04 42070.7045 + 760 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-263.527430 0.129E-03 0.538245 0.140E-02 0.007849 0.122E-04 42299.1702 + 776 -263.527426 0.129E-03 0.538211 0.140E-02 0.007848 0.122E-04 42304.3616 + 777 -263.527426 0.129E-03 0.538206 0.140E-02 0.007848 0.122E-04 42316.2237 + 779 -263.527413 0.129E-03 0.538070 0.140E-02 0.007847 0.122E-04 42328.7069 + 780 -263.527414 0.128E-03 0.538079 0.140E-02 0.007847 0.122E-04 42344.4610 + 781 -263.527418 0.128E-03 0.538121 0.140E-02 0.007848 0.122E-04 42350.2501 + 782 -263.527414 0.128E-03 0.538089 0.140E-02 0.007847 0.122E-04 42357.7895 + 784 -263.527409 0.128E-03 0.538027 0.139E-02 0.007847 0.121E-04 42373.3652 + 785 -263.527409 0.128E-03 0.538022 0.139E-02 0.007847 0.121E-04 42374.5117 + 786 -263.527403 0.128E-03 0.537955 0.139E-02 0.007846 0.121E-04 42401.9332 + 787 -263.527406 0.128E-03 0.537980 0.139E-02 0.007847 0.121E-04 42407.3884 + 788 -263.527408 0.128E-03 0.538001 0.139E-02 0.007847 0.121E-04 42416.3824 + 789 -263.527407 0.127E-03 0.537995 0.139E-02 0.007847 0.121E-04 42421.7626 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.846747541235093E-003 + ------- + +.. >>>>> [ RES MEM : 7.642067 GB ] [ VIRT MEM : 19.256733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62410.350838 s ] [ CPU TIME: 7945471.702838 s ] <<<<< .. + +* Number of generators 5242859 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.638451 GB ] [ VIRT MEM : 19.255287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62410.467541 s ] [ CPU TIME: 7945472.145406 s ] <<<<< .. + +* Number of selectors 5242859 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9260701427934898 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.46354935 +# PT2 -0.06385776 0.00012736 +# rPT2 -0.06336059 0.00012636 +# +# E+PT2 -263.52740711 0.00012736 +# E+rPT2 -263.52690993 0.00012636 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.524774026027225E-003 + E = -263.463549348200 + Variance = 0.537994932084308 +/- 1.387534189995864E-003 + PT norm = 8.858186914507445E-002 +/- 6.813303412344149E-005 + PT2 = -6.385775959170988E-002 +/- 1.273552926875043E-004 + rPT2 = -6.336058507654924E-002 +/- 1.263637482565707E-004 + E+PT2 = -263.527407107792 +/- 1.273552926875043E-004 + E+rPT2 = -263.526909933277 +/- 1.263637482565707E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.53735752927 + Vee = 295.559827866046 + Vecp = 0.000000000000000E+000 + T = 263.243687041540 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0708 -263.57861194 + -0.0790 -263.57409478 + -0.0870 -263.57447450 + -0.0955 -263.57529221 + -0.1054 -263.57548495 + -0.1178 -263.57526485 + -0.1346 -263.57402847 + =========== =================== + +* Number of unique alpha determinants 619607 +* Number of unique beta determinants 619644 + +.. >>>>> [ RES MEM : 8.137966 GB ] [ VIRT MEM : 21.248634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62893.241296 s ] [ CPU TIME: 7998945.045926 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.94011403992772 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4635493482 0.003525 0.166E-02 + 1 -263.4763073150 0.003329 0.197E-03 + 2 -263.4766461272 0.003470 0.178E-04 + 3 -263.4766987697 0.003528 0.213E-05 + 4 -263.4767109426 0.003541 0.547E-06 + 5 -263.4767146855 0.003539 0.174E-06 + 6 -263.4767158163 0.003540 0.484E-07 + 7 -263.4767161246 0.003541 0.118E-07 + 8 -263.4767161962 0.003542 0.291E-08 + 9 -263.4767162133 0.003542 0.751E-09 + 10 -263.4767162177 0.003542 0.210E-09 + 11 -263.4767162190 0.003543 0.618E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.482773 GB ] [ VIRT MEM : 35.256454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67756.131588 s ] [ CPU TIME: 8552177.328246 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.998341 GB ] [ VIRT MEM : 21.076748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67757.266285 s ] [ CPU TIME: 8552187.648588 s ] <<<<< .. + +* Energy of state 1 -263.4767162190387 +* S^2 of state 1 0.3542753666820838E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.989525 GB ] [ VIRT MEM : 21.076748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67823.237914 s ] [ CPU TIME: 8552834.190192 s ] <<<<< .. + +* Number of generators 10485731 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.779285 GB ] [ VIRT MEM : 20.148529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67826.750087 s ] [ CPU TIME: 8553048.487275 s ] <<<<< .. + +* Number of selectors 10485731 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4767162190387 + +.. >>>>> [ RES MEM : 9.439125 GB ] [ VIRT MEM : 21.912216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67831.933867 s ] [ CPU TIME: 8553585.650862 s ] <<<<< .. + +* Number of generators 10485731 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 9.439125 GB ] [ VIRT MEM : 21.912216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67832.161962 s ] [ CPU TIME: 8553585.878724 s ] <<<<< .. + +* Number of selectors 10485731 +* pt2_n_tasks_max 870 +* Number of tasks 11213998 +* Number of fragmented tasks 12944 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755871821195 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.533388 0.635E-03 0.485162 0.654E-02 0.006873 0.102E-03 10688.8236 + 4 -263.533423 0.426E-03 0.485790 0.444E-02 0.006873 0.684E-04 12859.7006 + 5 -263.533031 0.533E-03 0.480031 0.699E-02 0.006850 0.581E-04 14772.8490 + 6 -263.533337 0.539E-03 0.484884 0.758E-02 0.006855 0.462E-04 16682.0161 + 7 -263.534737 0.152E-02 0.499214 0.161E-01 0.006992 0.147E-03 18235.5943 + 8 -263.534253 0.141E-02 0.494898 0.147E-01 0.006931 0.142E-03 20066.8623 + 9 -263.533459 0.149E-02 0.486668 0.155E-01 0.006849 0.151E-03 21796.8284 + 10 -263.533681 0.134E-02 0.490587 0.143E-01 0.006858 0.135E-03 22031.6630 + 11 -263.533949 0.124E-02 0.494473 0.135E-01 0.006875 0.123E-03 22413.0656 + 12 -263.533422 0.125E-02 0.488652 0.136E-01 0.006827 0.122E-03 23502.8568 + 13 -263.533341 0.115E-02 0.487954 0.125E-01 0.006813 0.113E-03 23851.4533 + 14 -263.532982 0.112E-02 0.484117 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-263.533157 0.119E-03 0.486952 0.130E-02 0.006785 0.112E-04 85315.4246 + 1015 -263.533142 0.118E-03 0.486805 0.130E-02 0.006784 0.112E-04 85322.0613 + 1017 -263.533140 0.118E-03 0.486775 0.130E-02 0.006784 0.111E-04 85323.8718 + 1019 -263.533138 0.118E-03 0.486740 0.130E-02 0.006784 0.111E-04 85327.8705 + 1022 -263.533144 0.118E-03 0.486807 0.130E-02 0.006784 0.111E-04 85334.4841 + 1024 -263.533144 0.118E-03 0.486808 0.129E-02 0.006784 0.111E-04 85336.3814 + 1027 -263.533155 0.118E-03 0.486932 0.129E-02 0.006785 0.111E-04 85343.9140 + 1031 -263.533157 0.118E-03 0.486928 0.129E-02 0.006786 0.111E-04 85351.6257 + 1041 -263.533161 0.117E-03 0.486958 0.128E-02 0.006786 0.110E-04 85362.8353 + 1043 -263.533158 0.117E-03 0.486919 0.128E-02 0.006786 0.110E-04 85368.6709 + 1044 -263.533163 0.117E-03 0.486961 0.128E-02 0.006786 0.110E-04 85370.8883 + 1047 -263.533153 0.117E-03 0.486851 0.128E-02 0.006786 0.110E-04 85374.3859 + 1050 -263.533145 0.117E-03 0.486759 0.128E-02 0.006785 0.110E-04 85382.3444 + 1055 -263.533145 0.116E-03 0.486766 0.128E-02 0.006785 0.110E-04 85390.7032 + 1059 -263.533155 0.116E-03 0.486889 0.127E-02 0.006786 0.110E-04 85402.5765 + 1066 -263.533159 0.116E-03 0.486946 0.127E-02 0.006786 0.109E-04 85404.6533 + 1067 -263.533159 0.116E-03 0.486935 0.127E-02 0.006786 0.109E-04 85410.2304 + 1070 -263.533158 0.115E-03 0.486931 0.127E-02 0.006786 0.109E-04 85416.7474 + 1073 -263.533156 0.115E-03 0.486912 0.126E-02 0.006786 0.109E-04 85420.4614 + 1076 -263.533146 0.115E-03 0.486792 0.126E-02 0.006785 0.109E-04 85428.7324 + 1078 -263.533150 0.115E-03 0.486835 0.126E-02 0.006785 0.108E-04 85438.2432 + 1080 -263.533151 0.115E-03 0.486849 0.126E-02 0.006785 0.108E-04 85443.7355 + 1082 -263.533159 0.115E-03 0.486927 0.126E-02 0.006786 0.108E-04 85446.5779 + 1085 -263.533156 0.114E-03 0.486901 0.125E-02 0.006786 0.108E-04 85451.6969 + 1089 -263.533167 0.114E-03 0.487010 0.125E-02 0.006787 0.108E-04 85455.1616 + 1090 -263.533164 0.114E-03 0.486977 0.125E-02 0.006787 0.108E-04 85456.9668 + 1092 -263.533160 0.114E-03 0.486931 0.125E-02 0.006786 0.108E-04 85462.9526 + 1096 -263.533161 0.114E-03 0.486942 0.125E-02 0.006786 0.108E-04 85467.0975 + 1100 -263.533165 0.114E-03 0.486986 0.124E-02 0.006787 0.107E-04 85474.9154 + 1107 -263.533174 0.113E-03 0.487075 0.124E-02 0.006788 0.107E-04 85485.8190 + 1111 -263.533162 0.113E-03 0.486941 0.124E-02 0.006786 0.106E-04 85490.2063 + 1112 -263.533162 0.113E-03 0.486947 0.124E-02 0.006786 0.106E-04 85510.1227 + 1123 -263.533190 0.113E-03 0.487274 0.124E-02 0.006789 0.106E-04 85512.7969 + 1128 -263.533191 0.112E-03 0.487270 0.124E-02 0.006789 0.106E-04 85514.1232 + 1132 -263.533189 0.112E-03 0.487261 0.123E-02 0.006789 0.106E-04 85515.6419 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.787970398651570E-003 + ------- + +.. >>>>> [ RES MEM : 10.580639 GB ] [ VIRT MEM : 22.816784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153389.248766 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485731 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.423382 GB ] [ VIRT MEM : 22.659527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153389.517445 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485731 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9350063932553340 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.47671622 +# PT2 -0.05646548 0.00011187 +# rPT2 -0.05608477 0.00011112 +# +# E+PT2 -263.53318169 0.00011187 +# E+rPT2 -263.53280099 0.00011112 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.542753666820838E-003 + E = -263.476716219039 + Variance = 0.487188091670295 +/- 1.228529441345679E-003 + PT norm = 8.238914005287086E-002 +/- 6.396282516708501E-005 + PT2 = -5.646547535359350E-002 +/- 1.118722349854472E-004 + rPT2 = -5.608477357077998E-002 +/- 1.111179694977383E-004 + E+PT2 = -263.533181694392 +/- 1.118722349854472E-004 + E+rPT2 = -263.532800992609 +/- 1.111179694977383E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.56123929300 + Vee = 295.540070975144 + Vecp = 0.000000000000000E+000 + T = 263.274158825340 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0634 -263.57821156 + -0.0708 -263.57839897 + -0.0790 -263.57588826 + -0.0870 -263.57559248 + -0.0955 -263.57586731 + -0.1054 -263.57587156 + -0.1178 -263.57561742 + =========== =================== + +* Number of unique alpha determinants 1055401 +* Number of unique beta determinants 1055306 + +.. >>>>> [ RES MEM : 13.858566 GB ] [ VIRT MEM : 28.531101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153672.613918 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.91487378627062 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4767162190 0.003543 0.156E-02 + 1 -263.4889880925 0.003221 0.187E-03 + 2 -263.4893218781 0.003352 0.184E-04 + 3 -263.4893742407 0.003406 0.211E-05 + 4 -263.4893861752 0.003415 0.536E-06 + 5 -263.4893898181 0.003412 0.170E-06 + 6 -263.4893909800 0.003411 0.540E-07 + 7 -263.4893913431 0.003412 0.152E-07 + 8 -263.4893914393 0.003412 0.399E-08 + 9 -263.4893914635 0.003412 0.107E-08 + 10 -263.4893914700 0.003412 0.307E-09 + 11 -263.4893914720 0.003413 0.918E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.691662 GB ] [ VIRT MEM : 56.718616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156072.644865 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.722855 GB ] [ VIRT MEM : 28.359222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156074.733134 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.4893914719759 +* S^2 of state 1 0.3412633493876933E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 13.715477 GB ] [ VIRT MEM : 28.359222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156194.087772 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971495 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.441582 GB ] [ VIRT MEM : 24.703896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156201.426463 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971495 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4893914719759 + +.. >>>>> [ RES MEM : 15.728226 GB ] [ VIRT MEM : 28.172489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156212.956290 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971495 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.728226 GB ] [ VIRT MEM : 28.172489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156213.405141 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971495 +* pt2_n_tasks_max 870 +* Number of tasks 21743264 +* Number of fragmented tasks 13957 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091823134571 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.540638 0.365E-02 0.455160 0.399E-01 0.005988 0.329E-03 1714.1205 + 4 -263.540407 0.246E-02 0.450521 0.272E-01 0.005991 0.221E-03 2080.2531 + 5 -263.540123 0.190E-02 0.449651 0.207E-01 0.005940 0.176E-03 2394.5398 + 6 -263.539042 0.190E-02 0.438279 0.206E-01 0.005835 0.179E-03 2726.7913 + 7 -263.539463 0.166E-02 0.443442 0.180E-01 0.005869 0.155E-03 2959.2949 + 8 -263.539325 0.143E-02 0.442635 0.155E-01 0.005852 0.134E-03 3262.3042 + 9 -263.539732 0.132E-02 0.446854 0.143E-01 0.005894 0.126E-03 3563.4868 + 10 -263.540061 0.123E-02 0.451017 0.135E-01 0.005921 0.115E-03 3610.1776 + 11 -263.539537 0.122E-02 0.445492 0.134E-01 0.005870 0.115E-03 3657.7031 + 12 -263.539802 0.115E-02 0.447923 0.125E-01 0.005898 0.109E-03 3831.3843 + 13 -263.539590 0.108E-02 0.445965 0.116E-01 0.005877 0.102E-03 3886.2386 + 14 -263.539486 0.100E-02 0.445195 0.108E-01 0.005862 0.956E-04 4072.3985 + 15 -263.538879 0.111E-02 0.438540 0.121E-01 0.005807 0.105E-03 4215.2505 + 16 -263.539170 0.108E-02 0.441407 0.116E-01 0.005837 0.103E-03 4242.4884 + 17 -263.538881 0.106E-02 0.438554 0.113E-01 0.005805 0.101E-03 4293.1739 + 18 -263.538759 0.100E-02 0.437145 0.107E-01 0.005792 0.963E-04 4413.2207 + 19 -263.538485 0.987E-03 0.433805 0.107E-01 0.005771 0.931E-04 4649.7443 + 20 -263.538521 0.936E-03 0.433724 0.102E-01 0.005779 0.886E-04 4850.9129 + 21 -263.538224 0.939E-03 0.430961 0.101E-01 0.005746 0.907E-04 4898.1609 + 22 -263.537935 0.940E-03 0.427971 0.100E-01 0.005717 0.910E-04 4988.5263 + 23 -263.537911 0.898E-03 0.427851 0.959E-02 0.005713 0.870E-04 5036.2890 + 24 -263.537758 0.873E-03 0.426172 0.933E-02 0.005700 0.844E-04 5127.7630 + 25 -263.537530 0.866E-03 0.423735 0.927E-02 0.005677 0.834E-04 5184.7216 + 26 -263.537478 0.833E-03 0.423481 0.891E-02 0.005669 0.804E-04 5213.9342 + 27 -263.537839 0.880E-03 0.427585 0.952E-02 0.005703 0.846E-04 5423.1265 + 28 -263.537877 0.846E-03 0.428014 0.917E-02 0.005707 0.810E-04 5603.4666 + 29 -263.537957 0.820E-03 0.428756 0.888E-02 0.005716 0.787E-04 5766.3475 + 30 -263.538006 0.795E-03 0.429126 0.860E-02 0.005723 0.762E-04 5926.1803 + 31 -263.537972 0.769E-03 0.429022 0.831E-02 0.005718 0.738E-04 5973.2155 + 32 -263.537857 0.753E-03 0.427713 0.816E-02 0.005708 0.722E-04 6149.3109 + 33 -263.538021 0.748E-03 0.429383 0.809E-02 0.005724 0.716E-04 6192.7350 + 34 -263.537972 0.728E-03 0.428657 0.788E-02 0.005722 0.695E-04 6371.5753 + 35 -263.537876 0.713E-03 0.427640 0.772E-02 0.005712 0.681E-04 6439.8935 + 36 -263.537973 0.697E-03 0.428714 0.754E-02 0.005721 0.669E-04 6474.1143 + 37 -263.537974 0.678E-03 0.428828 0.733E-02 0.005720 0.650E-04 6521.7245 + 38 -263.537929 0.661E-03 0.428252 0.715E-02 0.005717 0.634E-04 6572.5023 + 39 -263.537924 0.646E-03 0.428375 0.699E-02 0.005714 0.618E-04 6638.0337 + 40 -263.537876 0.632E-03 0.428036 0.682E-02 0.005708 0.606E-04 6691.9709 + 41 -263.537929 0.618E-03 0.428515 0.667E-02 0.005713 0.593E-04 6801.4787 + 42 -263.537995 0.608E-03 0.429352 0.658E-02 0.005718 0.582E-04 6926.5832 + 43 -263.537960 0.594E-03 0.428911 0.644E-02 0.005715 0.569E-04 7067.2528 + 44 -263.537923 0.582E-03 0.428541 0.631E-02 0.005711 0.557E-04 7102.0405 + 45 -263.537997 0.574E-03 0.429330 0.622E-02 0.005718 0.549E-04 7175.5005 + 46 -263.537998 0.561E-03 0.429426 0.608E-02 0.005718 0.537E-04 7192.2826 + 47 -263.537931 0.555E-03 0.428665 0.601E-02 0.005712 0.530E-04 7329.7137 + 48 -263.537892 0.544E-03 0.428284 0.590E-02 0.005708 0.521E-04 7355.7933 + 49 -263.538146 0.591E-03 0.431309 0.653E-02 0.005729 0.554E-04 7409.7553 + 50 -263.538199 0.582E-03 0.431986 0.644E-02 0.005734 0.545E-04 7480.4344 + 51 -263.538076 0.584E-03 0.430630 0.646E-02 0.005723 0.546E-04 7516.5908 + 52 -263.538211 0.588E-03 0.432064 0.649E-02 0.005735 0.551E-04 7555.5343 + 53 -263.538167 0.578E-03 0.431613 0.637E-02 0.005731 0.543E-04 7597.5191 + 54 -263.538227 0.571E-03 0.432124 0.627E-02 0.005738 0.537E-04 7638.8708 + 55 -263.538308 0.566E-03 0.432997 0.622E-02 0.005745 0.533E-04 7696.3540 + 56 -263.538206 0.564E-03 0.432079 0.616E-02 0.005734 0.533E-04 7726.2141 + 58 -263.538055 0.555E-03 0.430395 0.607E-02 0.005720 0.524E-04 7795.8225 + 59 -263.538055 0.545E-03 0.430393 0.597E-02 0.005720 0.515E-04 7796.9508 + 60 -263.538061 0.536E-03 0.430182 0.587E-02 0.005724 0.508E-04 7854.3828 + 61 -263.538005 0.530E-03 0.429562 0.580E-02 0.005719 0.502E-04 7883.3451 + 62 -263.538025 0.522E-03 0.429852 0.572E-02 0.005720 0.494E-04 7921.5444 + 63 -263.538051 0.514E-03 0.430119 0.563E-02 0.005722 0.487E-04 7988.9693 + 64 -263.538060 0.506E-03 0.430186 0.554E-02 0.005723 0.479E-04 7991.8474 + 65 -263.538200 0.518E-03 0.431844 0.570E-02 0.005735 0.486E-04 8044.8597 + 66 -263.538188 0.508E-03 0.431898 0.561E-02 0.005732 0.477E-04 8056.2803 + 67 -263.538163 0.501E-03 0.431668 0.553E-02 0.005729 0.471E-04 8082.0036 + 68 -263.538104 0.497E-03 0.430969 0.549E-02 0.005724 0.466E-04 8114.6743 + 69 -263.538101 0.490E-03 0.430828 0.541E-02 0.005725 0.459E-04 8143.3496 + 70 -263.538198 0.493E-03 0.431848 0.543E-02 0.005734 0.462E-04 8147.0717 + 71 -263.538251 0.489E-03 0.432652 0.541E-02 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0.431061 0.131E-02 0.005745 0.111E-04 17885.1807 + 1178 -263.538190 0.118E-03 0.430908 0.130E-02 0.005744 0.111E-04 17907.6627 + 1185 -263.538190 0.118E-03 0.430916 0.130E-02 0.005744 0.110E-04 17928.8142 + 1188 -263.538183 0.118E-03 0.430837 0.130E-02 0.005744 0.110E-04 17939.2205 + 1190 -263.538179 0.117E-03 0.430789 0.130E-02 0.005743 0.110E-04 17953.0772 + 1192 -263.538181 0.117E-03 0.430813 0.130E-02 0.005744 0.110E-04 17955.8148 + 1193 -263.538181 0.117E-03 0.430801 0.129E-02 0.005744 0.110E-04 17964.3284 + 1196 -263.538176 0.117E-03 0.430751 0.129E-02 0.005743 0.110E-04 17971.3694 + 1203 -263.538168 0.116E-03 0.430696 0.129E-02 0.005742 0.109E-04 17993.6724 + 1206 -263.538174 0.116E-03 0.430742 0.128E-02 0.005743 0.109E-04 18008.6096 + 1207 -263.538172 0.116E-03 0.430719 0.128E-02 0.005743 0.109E-04 18015.1013 + 1209 -263.538172 0.116E-03 0.430725 0.128E-02 0.005743 0.109E-04 18031.1332 + 1216 -263.538158 0.115E-03 0.430581 0.127E-02 0.005741 0.108E-04 18057.0779 + 1229 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18224.0000 + 1276 -263.538193 0.114E-03 0.430918 0.126E-02 0.005745 0.107E-04 18232.7420 + 1277 -263.538198 0.114E-03 0.430967 0.126E-02 0.005745 0.107E-04 18235.2634 + 1282 -263.538200 0.114E-03 0.430989 0.125E-02 0.005746 0.107E-04 18255.0163 + 1287 -263.538205 0.113E-03 0.431052 0.125E-02 0.005746 0.107E-04 18268.8924 + 1288 -263.538205 0.113E-03 0.431058 0.125E-02 0.005746 0.107E-04 18271.3587 + 1290 -263.538197 0.113E-03 0.430964 0.125E-02 0.005745 0.107E-04 18276.3731 + 1293 -263.538196 0.113E-03 0.430956 0.125E-02 0.005745 0.106E-04 18283.9632 + 1295 -263.538192 0.113E-03 0.430914 0.124E-02 0.005745 0.106E-04 18290.4774 + 1297 -263.538188 0.113E-03 0.430864 0.124E-02 0.005744 0.106E-04 18302.8533 + 1298 -263.538187 0.113E-03 0.430850 0.124E-02 0.005744 0.106E-04 18305.3315 + 1300 -263.538188 0.113E-03 0.430869 0.124E-02 0.005744 0.106E-04 18312.5809 + 1302 -263.538190 0.112E-03 0.430898 0.124E-02 0.005744 0.106E-04 18323.2722 + 1311 -263.538195 0.112E-03 0.430938 0.123E-02 0.005745 0.105E-04 18340.9513 + 1316 -263.538191 0.112E-03 0.430886 0.123E-02 0.005745 0.105E-04 18354.5491 + 1317 -263.538190 0.112E-03 0.430874 0.123E-02 0.005745 0.105E-04 18359.6774 + 1318 -263.538189 0.111E-03 0.430855 0.123E-02 0.005745 0.105E-04 18361.7492 + 1321 -263.538200 0.111E-03 0.430994 0.123E-02 0.005746 0.105E-04 18371.3208 + 1324 -263.538197 0.111E-03 0.430953 0.123E-02 0.005745 0.105E-04 18389.0263 + 1330 -263.538213 0.111E-03 0.431131 0.122E-02 0.005747 0.104E-04 18392.6331 + 1333 -263.538216 0.111E-03 0.431164 0.122E-02 0.005747 0.104E-04 18419.6703 + 1345 -263.538216 0.110E-03 0.431146 0.121E-02 0.005747 0.103E-04 18427.8218 + 1347 -263.538206 0.110E-03 0.431044 0.121E-02 0.005746 0.103E-04 18448.7632 + 1354 -263.538219 0.110E-03 0.431196 0.121E-02 0.005747 0.103E-04 18458.7782 + 1362 -263.538227 0.109E-03 0.431265 0.120E-02 0.005748 0.103E-04 18478.3406 + 1364 -263.538229 0.109E-03 0.431284 0.120E-02 0.005748 0.103E-04 18479.5440 + 1369 -263.538216 0.109E-03 0.431140 0.120E-02 0.005747 0.102E-04 18496.1584 + 1370 -263.538219 0.109E-03 0.431172 0.120E-02 0.005748 0.102E-04 18504.1252 + 1373 -263.538210 0.109E-03 0.431076 0.120E-02 0.005747 0.102E-04 18506.4701 + 1375 -263.538207 0.109E-03 0.431049 0.120E-02 0.005746 0.102E-04 18516.3986 + 1380 -263.538214 0.108E-03 0.431123 0.120E-02 0.005747 0.102E-04 18535.8267 + 1382 -263.538210 0.108E-03 0.431074 0.120E-02 0.005747 0.102E-04 18544.3456 + 1389 -263.538222 0.108E-03 0.431202 0.119E-02 0.005748 0.102E-04 18572.1794 + 1398 -263.538235 0.108E-03 0.431320 0.119E-02 0.005749 0.101E-04 18583.0188 + 1400 -263.538240 0.108E-03 0.431379 0.119E-02 0.005750 0.101E-04 18592.0551 + 1405 -263.538250 0.108E-03 0.431482 0.119E-02 0.005751 0.101E-04 18604.0635 + 1411 -263.538252 0.108E-03 0.431494 0.119E-02 0.005751 0.101E-04 18622.2566 + 1412 -263.538254 0.108E-03 0.431517 0.119E-02 0.005751 0.101E-04 18624.8677 + 1415 -263.538257 0.108E-03 0.431556 0.119E-02 0.005751 0.101E-04 18628.7504 + 1422 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18777.9165 + 1478 -263.538257 0.105E-03 0.431514 0.116E-02 0.005752 0.985E-05 18794.3845 + 1480 -263.538257 0.105E-03 0.431524 0.116E-02 0.005752 0.983E-05 18799.1205 + 1481 -263.538257 0.105E-03 0.431526 0.115E-02 0.005752 0.983E-05 18801.6400 + 1489 -263.538269 0.104E-03 0.431648 0.115E-02 0.005753 0.981E-05 18820.7289 + 1491 -263.538272 0.104E-03 0.431670 0.115E-02 0.005753 0.981E-05 18825.1255 + 1495 -263.538270 0.104E-03 0.431652 0.115E-02 0.005753 0.979E-05 18841.9544 + 1501 -263.538279 0.104E-03 0.431744 0.115E-02 0.005754 0.978E-05 18845.3548 + 1503 -263.538282 0.104E-03 0.431765 0.115E-02 0.005754 0.977E-05 18855.8670 + 1510 -263.538277 0.104E-03 0.431705 0.115E-02 0.005754 0.977E-05 18864.1463 + 1520 -263.538281 0.104E-03 0.431742 0.114E-02 0.005754 0.974E-05 18881.3689 + 1522 -263.538280 0.104E-03 0.431721 0.114E-02 0.005754 0.973E-05 18886.2514 + 1523 -263.538280 0.104E-03 0.431723 0.114E-02 0.005754 0.973E-05 18889.3754 + 1529 -263.538284 0.103E-03 0.431764 0.114E-02 0.005755 0.970E-05 18909.7197 + 1531 -263.538290 0.103E-03 0.431836 0.114E-02 0.005755 0.970E-05 18911.3444 + 1537 -263.538301 0.103E-03 0.431957 0.114E-02 0.005756 0.971E-05 18928.2218 + 1538 -263.538302 0.103E-03 0.431958 0.114E-02 0.005756 0.970E-05 18932.0778 + 1541 -263.538299 0.103E-03 0.431920 0.114E-02 0.005756 0.970E-05 18937.0871 + 1543 -263.538299 0.103E-03 0.431927 0.114E-02 0.005756 0.969E-05 18952.4903 + 1556 -263.538286 0.102E-03 0.431785 0.113E-02 0.005755 0.962E-05 18967.2044 + 1557 -263.538285 0.102E-03 0.431769 0.113E-02 0.005755 0.962E-05 18974.3067 + 1558 -263.538287 0.102E-03 0.431788 0.113E-02 0.005755 0.961E-05 18995.6561 + 1570 -263.538285 0.102E-03 0.431750 0.112E-02 0.005755 0.959E-05 18998.9626 + 1576 -263.538286 0.102E-03 0.431768 0.112E-02 0.005755 0.956E-05 19023.6458 + 1577 -263.538284 0.102E-03 0.431747 0.112E-02 0.005755 0.955E-05 19026.1797 + 1587 -263.538314 0.101E-03 0.432099 0.111E-02 0.005757 0.946E-05 19036.1153 + 1589 -263.538314 0.101E-03 0.432091 0.111E-02 0.005757 0.945E-05 19039.7778 + 1598 -263.538323 0.100E-03 0.432192 0.111E-02 0.005758 0.942E-05 19051.8946 + 1602 -263.538318 0.100E-03 0.432130 0.111E-02 0.005758 0.941E-05 19061.9549 + 1611 -263.538316 0.100E-03 0.432116 0.110E-02 0.005758 0.938E-05 19079.3089 + 1612 -263.538322 0.100E-03 0.432174 0.110E-02 0.005758 0.940E-05 19086.3023 + 1621 -263.538329 0.100E-03 0.432265 0.110E-02 0.005759 0.938E-05 19110.3229 + 1623 -263.538332 0.100E-03 0.432299 0.110E-02 0.005759 0.938E-05 19131.6936 + 1634 -263.538327 0.995E-04 0.432240 0.110E-02 0.005759 0.933E-05 19138.7136 + 1639 -263.538328 0.993E-04 0.432235 0.110E-02 0.005759 0.932E-05 19147.7005 + 1647 -263.538328 0.991E-04 0.432234 0.109E-02 0.005759 0.930E-05 19167.2497 + 1650 -263.538329 0.990E-04 0.432242 0.109E-02 0.005759 0.928E-05 19177.2995 + 1663 -263.538338 0.989E-04 0.432358 0.109E-02 0.005760 0.927E-05 19198.5848 + 1667 -263.538336 0.987E-04 0.432339 0.109E-02 0.005759 0.925E-05 19218.5109 + 1676 -263.538344 0.983E-04 0.432425 0.109E-02 0.005760 0.922E-05 19241.2393 + 1689 -263.538356 0.979E-04 0.432567 0.108E-02 0.005761 0.918E-05 19254.0249 + 1690 -263.538358 0.978E-04 0.432582 0.108E-02 0.005761 0.917E-05 19297.4151 + 1723 -263.538353 0.969E-04 0.432532 0.107E-02 0.005761 0.908E-05 19303.6953 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.760582307315606E-003 + ------- + +.. >>>>> [ RES MEM : 22.347935 GB ] [ VIRT MEM : 35.949306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175608.068268 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971495 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.347935 GB ] [ VIRT MEM : 35.949306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175608.544426 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971495 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9439336686633804 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.48939147 +# PT2 -0.04895689 0.00009677 +# rPT2 -0.04867648 0.00009621 +# +# E+PT2 -263.53834836 0.00009677 +# E+rPT2 -263.53806795 0.00009621 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.412633493876933E-003 + E = -263.489391471976 + Variance = 0.432471479374729 +/- 1.068852825391327E-003 + PT norm = 7.589850003337092E-002 +/- 5.975606317053552E-005 + PT2 = -4.895688572172477E-002 +/- 9.676845764986494E-005 + rPT2 = -4.867648084737300E-002 +/- 9.621420778677604E-005 + E+PT2 = -263.538348357698 +/- 9.676845764986494E-005 + E+rPT2 = -263.538067952823 +/- 9.621420778677604E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.58237245227 + Vee = 295.520004951099 + Vecp = 0.000000000000000E+000 + T = 263.302682755715 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0561 -263.57267472 + -0.0634 -263.57516826 + -0.0708 -263.57634934 + -0.0790 -263.57541563 + -0.0870 -263.57533498 + -0.0955 -263.57558453 + -0.1054 -263.57564452 + =========== =================== + +* Number of unique alpha determinants 1823864 +* Number of unique beta determinants 1823735 + +.. >>>>> [ RES MEM : 24.702961 GB ] [ VIRT MEM : 41.975418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176726.032345 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.32348537817597 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4893914720 0.003413 0.143E-02 + 1 -263.5008854067 0.002969 0.167E-03 + 2 -263.5012109822 0.003088 0.184E-04 + 3 -263.5012614595 0.003132 0.212E-05 + 4 -263.5012734352 0.003137 0.541E-06 + 5 -263.5012770666 0.003132 0.167E-06 + 6 -263.5012782186 0.003131 0.577E-07 + 7 -263.5012786105 0.003132 0.179E-07 + 8 -263.5012787276 0.003132 0.512E-08 + 9 -263.5012787593 0.003132 0.146E-08 + 10 -263.5012787681 0.003133 0.427E-09 + 11 -263.5012787707 0.003133 0.127E-09 + 12 -263.5012787715 0.003133 0.397E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 72.221298 GB ] [ VIRT MEM : 98.350433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186829.174660 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.408745 GB ] [ VIRT MEM : 41.631664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186833.488058 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.5012787715497 +* S^2 of state 1 0.3132846603060979E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 24.401890 GB ] [ VIRT MEM : 41.631664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187064.696613 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942928 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.406563 GB ] [ VIRT MEM : 35.759140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187079.024697 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942928 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5012787715497 + +.. >>>>> [ RES MEM : 28.751110 GB ] [ VIRT MEM : 42.470085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187103.258009 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942928 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.751110 GB ] [ VIRT MEM : 42.470085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187104.179812 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942928 +* pt2_n_tasks_max 870 +* Number of tasks 42774981 +* Number of fragmented tasks 15269 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763397693634 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.543933 0.368E-02 0.390922 0.412E-01 0.004856 0.325E-03 3474.6406 + 4 -263.542369 0.300E-02 0.373826 0.333E-01 0.004711 0.270E-03 4181.6187 + 5 -263.543364 0.251E-02 0.381952 0.267E-01 0.004830 0.240E-03 4780.2459 + 6 -263.542119 0.241E-02 0.368806 0.255E-01 0.004712 0.230E-03 5435.8975 + 7 -263.541942 0.202E-02 0.366686 0.215E-01 0.004697 0.194E-03 5905.4814 + 8 -263.541336 0.185E-02 0.360019 0.197E-01 0.004641 0.177E-03 6520.4085 + 9 -263.541471 0.163E-02 0.360663 0.173E-01 0.004662 0.157E-03 7158.2638 + 10 -263.542264 0.167E-02 0.370033 0.182E-01 0.004730 0.156E-03 7278.8814 + 11 -263.543149 0.176E-02 0.380905 0.199E-01 0.004803 0.160E-03 7410.0873 + 12 -263.543210 0.160E-02 0.382037 0.181E-01 0.004804 0.145E-03 7775.7711 + 13 -263.543239 0.147E-02 0.381872 0.167E-01 0.004810 0.134E-03 7912.7471 + 14 -263.542922 0.140E-02 0.378122 0.159E-01 0.004784 0.126E-03 8277.7062 + 15 -263.542898 0.130E-02 0.378382 0.148E-01 0.004777 0.118E-03 8537.3547 + 17 -263.543194 0.118E-02 0.382468 0.135E-01 0.004798 0.106E-03 8678.5044 + 18 -263.543402 0.113E-02 0.384696 0.130E-01 0.004818 0.102E-03 8896.4731 + 19 -263.543492 0.107E-02 0.385515 0.123E-01 0.004827 0.965E-04 9328.6644 + 20 -263.543282 0.104E-02 0.382750 0.120E-01 0.004812 0.928E-04 9803.5091 + 21 -263.543356 0.991E-03 0.383396 0.114E-01 0.004820 0.886E-04 9859.9529 + 22 -263.543289 0.946E-03 0.383188 0.109E-01 0.004811 0.851E-04 10049.8841 + 23 -263.543125 0.919E-03 0.381382 0.105E-01 0.004795 0.827E-04 10174.4498 + 24 -263.543099 0.880E-03 0.381214 0.101E-01 0.004791 0.793E-04 10466.0640 + 25 -263.543095 0.843E-03 0.381574 0.967E-02 0.004789 0.760E-04 10542.2990 + 26 -263.543088 0.810E-03 0.381580 0.929E-02 0.004787 0.730E-04 10622.3863 + 27 -263.543284 0.804E-03 0.384190 0.931E-02 0.004801 0.716E-04 11043.3275 + 28 -263.543223 0.776E-03 0.383356 0.901E-02 0.004796 0.691E-04 11429.3406 + 29 -263.543046 0.770E-03 0.381209 0.896E-02 0.004781 0.683E-04 11820.9835 + 30 -263.543141 0.750E-03 0.382091 0.870E-02 0.004792 0.668E-04 12202.7662 + 31 -263.543003 0.738E-03 0.380629 0.852E-02 0.004778 0.662E-04 12290.4305 + 32 -263.543084 0.719E-03 0.381051 0.826E-02 0.004790 0.652E-04 12615.7454 + 33 -263.543146 0.700E-03 0.381549 0.802E-02 0.004797 0.636E-04 12691.4285 + 34 -263.543176 0.678E-03 0.381965 0.778E-02 0.004799 0.616E-04 13085.5104 + 35 -263.543406 0.697E-03 0.384399 0.794E-02 0.004822 0.641E-04 13232.6515 + 36 -263.543476 0.683E-03 0.385134 0.777E-02 0.004828 0.628E-04 13341.0633 + 37 -263.543783 0.733E-03 0.388480 0.827E-02 0.004857 0.674E-04 13405.2421 + 38 -263.544043 0.759E-03 0.391389 0.857E-02 0.004880 0.696E-04 13480.9597 + 39 -263.543917 0.750E-03 0.389808 0.850E-02 0.004870 0.685E-04 13586.8098 + 40 -263.543943 0.731E-03 0.390415 0.830E-02 0.004869 0.668E-04 13713.6801 + 41 -263.543881 0.717E-03 0.389631 0.814E-02 0.004864 0.656E-04 13964.0236 + 42 -263.543863 0.700E-03 0.389527 0.794E-02 0.004861 0.640E-04 14207.2536 + 43 -263.543795 0.687E-03 0.388742 0.779E-02 0.004855 0.628E-04 14518.0445 + 44 -263.543870 0.675E-03 0.389503 0.765E-02 0.004862 0.618E-04 14576.3896 + 45 -263.543722 0.676E-03 0.387869 0.766E-02 0.004849 0.619E-04 14701.8811 + 46 -263.543689 0.662E-03 0.387511 0.750E-02 0.004845 0.606E-04 14752.9465 + 47 -263.543850 0.668E-03 0.389177 0.752E-02 0.004861 0.613E-04 14964.9941 + 48 -263.543851 0.655E-03 0.389168 0.738E-02 0.004861 0.601E-04 15079.4696 + 49 -263.543896 0.643E-03 0.389472 0.723E-02 0.004867 0.592E-04 15211.3436 + 50 -263.543786 0.640E-03 0.388222 0.720E-02 0.004856 0.590E-04 15350.3419 + 51 -263.543848 0.630E-03 0.388829 0.708E-02 0.004862 0.581E-04 15414.4151 + 52 -263.543770 0.622E-03 0.387742 0.701E-02 0.004858 0.572E-04 15500.2786 + 53 -263.543832 0.613E-03 0.388502 0.692E-02 0.004862 0.563E-04 15594.9576 + 54 -263.543745 0.608E-03 0.387503 0.687E-02 0.004855 0.558E-04 15675.6591 + 55 -263.543697 0.599E-03 0.387065 0.676E-02 0.004850 0.550E-04 15805.4445 + 56 -263.543693 0.589E-03 0.387030 0.664E-02 0.004850 0.540E-04 15846.9320 + 57 -263.543655 0.579E-03 0.386527 0.654E-02 0.004847 0.531E-04 15852.5043 + 58 -263.543668 0.569E-03 0.386414 0.642E-02 0.004851 0.524E-04 15966.4749 + 59 -263.543767 0.569E-03 0.387548 0.643E-02 0.004860 0.522E-04 15976.7911 + 60 -263.543690 0.565E-03 0.386720 0.638E-02 0.004853 0.519E-04 16063.7410 + 61 -263.543575 0.567E-03 0.385461 0.640E-02 0.004842 0.521E-04 16127.3774 + 62 -263.543595 0.559E-03 0.385632 0.629E-02 0.004844 0.513E-04 16211.0344 + 63 -263.543469 0.564E-03 0.384188 0.636E-02 0.004833 0.516E-04 16347.1570 + 65 -263.543595 0.557E-03 0.385408 0.625E-02 0.004847 0.514E-04 16445.1460 + 66 -263.543622 0.549E-03 0.385937 0.617E-02 0.004847 0.506E-04 16446.8094 + 67 -263.543620 0.541E-03 0.385735 0.608E-02 0.004849 0.498E-04 16527.7305 + 68 -263.543586 0.534E-03 0.385468 0.600E-02 0.004845 0.492E-04 16606.3907 + 69 -263.543495 0.534E-03 0.384437 0.600E-02 0.004837 0.492E-04 16694.2193 + 70 -263.543489 0.526E-03 0.384459 0.591E-02 0.004835 0.485E-04 16714.8935 + 71 -263.543537 0.521E-03 0.385038 0.587E-02 0.004839 0.479E-04 16906.7104 + 73 -263.543591 0.508E-03 0.385523 0.572E-02 0.004845 0.468E-04 16946.8146 + 74 -263.543504 0.509E-03 0.384530 0.573E-02 0.004837 0.468E-04 17045.4309 + 75 -263.543418 0.509E-03 0.383615 0.572E-02 0.004829 0.469E-04 17084.3527 + 76 -263.543381 0.504E-03 0.383201 0.566E-02 0.004826 0.464E-04 17124.4952 + 77 -263.543331 0.500E-03 0.382607 0.562E-02 0.004822 0.459E-04 17211.4849 + 78 -263.543349 0.494E-03 0.382802 0.555E-02 0.004823 0.454E-04 17260.0506 + 79 -263.543373 0.488E-03 0.383078 0.549E-02 0.004826 0.449E-04 17299.7678 + 80 -263.543311 0.484E-03 0.382417 0.543E-02 0.004820 0.446E-04 17390.9373 + 81 -263.543312 0.478E-03 0.382471 0.537E-02 0.004820 0.440E-04 17421.0275 + 82 -263.543326 0.472E-03 0.382690 0.530E-02 0.004820 0.435E-04 17477.5381 + 83 -263.543266 0.470E-03 0.382069 0.528E-02 0.004814 0.433E-04 17495.4404 + 84 -263.543419 0.489E-03 0.383658 0.545E-02 0.004829 0.454E-04 17560.9613 + 85 -263.543438 0.484E-03 0.383918 0.539E-02 0.004831 0.449E-04 17610.6115 + 86 -263.543465 0.479E-03 0.384363 0.535E-02 0.004833 0.444E-04 17695.8017 + 87 -263.543519 0.476E-03 0.384905 0.531E-02 0.004838 0.442E-04 17784.0384 + 89 -263.543413 0.472E-03 0.383853 0.526E-02 0.004827 0.439E-04 17863.8197 + 90 -263.543410 0.467E-03 0.383844 0.520E-02 0.004827 0.434E-04 17871.2247 + 91 -263.543399 0.462E-03 0.383691 0.514E-02 0.004826 0.429E-04 17958.7696 + 92 -263.543359 0.459E-03 0.383189 0.511E-02 0.004823 0.426E-04 18016.7018 + 93 -263.543482 0.470E-03 0.384485 0.522E-02 0.004835 0.438E-04 18095.0421 + 95 -263.543582 0.465E-03 0.385625 0.516E-02 0.004844 0.433E-04 18131.8269 + 96 -263.543532 0.463E-03 0.385125 0.513E-02 0.004839 0.431E-04 18190.5629 + 97 -263.543574 0.460E-03 0.385649 0.510E-02 0.004842 0.428E-04 18272.5322 + 98 -263.543597 0.456E-03 0.385914 0.506E-02 0.004844 0.424E-04 18307.1646 + 100 -263.543526 0.450E-03 0.385243 0.498E-02 0.004836 0.419E-04 18360.5009 + 101 -263.543565 0.447E-03 0.385654 0.495E-02 0.004840 0.417E-04 18384.9104 + 103 -263.543595 0.442E-03 0.386012 0.490E-02 0.004843 0.411E-04 18469.2243 + 104 -263.543588 0.438E-03 0.385954 0.485E-02 0.004842 0.408E-04 18557.7902 + 105 -263.543580 0.433E-03 0.385824 0.481E-02 0.004841 0.404E-04 18646.1498 + 107 -263.543529 0.427E-03 0.385180 0.474E-02 0.004837 0.398E-04 18651.7664 + 109 -263.543576 0.420E-03 0.385739 0.466E-02 0.004841 0.390E-04 18714.3752 + 110 -263.543629 0.419E-03 0.386317 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0.004859 0.917E-05 41127.4675 + 1940 -263.543698 0.983E-04 0.386271 0.109E-02 0.004859 0.916E-05 41131.9751 + 1944 -263.543689 0.982E-04 0.386184 0.109E-02 0.004858 0.915E-05 41142.9683 + 1947 -263.543691 0.983E-04 0.386202 0.109E-02 0.004858 0.915E-05 41155.6580 + 1948 -263.543691 0.982E-04 0.386195 0.109E-02 0.004858 0.915E-05 41159.5026 + 1953 -263.543692 0.981E-04 0.386217 0.109E-02 0.004858 0.914E-05 41178.6276 + 1958 -263.543685 0.980E-04 0.386136 0.109E-02 0.004858 0.913E-05 41198.6512 + 1965 -263.543681 0.978E-04 0.386090 0.109E-02 0.004857 0.911E-05 41215.3098 + 1969 -263.543681 0.976E-04 0.386102 0.109E-02 0.004857 0.909E-05 41231.7695 + 1981 -263.543686 0.975E-04 0.386127 0.108E-02 0.004858 0.909E-05 41292.9523 + 1987 -263.543685 0.973E-04 0.386109 0.108E-02 0.004858 0.907E-05 41316.5455 + 1995 -263.543689 0.971E-04 0.386140 0.108E-02 0.004858 0.905E-05 41325.2496 + 1996 -263.543689 0.971E-04 0.386136 0.108E-02 0.004858 0.905E-05 41328.5829 + 2002 -263.543684 0.969E-04 0.386097 0.108E-02 0.004858 0.904E-05 41351.4006 + 2008 -263.543684 0.968E-04 0.386098 0.108E-02 0.004858 0.902E-05 41380.9908 + 2013 -263.543687 0.966E-04 0.386113 0.107E-02 0.004858 0.900E-05 41405.9701 + 2033 -263.543681 0.960E-04 0.386073 0.107E-02 0.004857 0.895E-05 41459.6572 + 2035 -263.543684 0.960E-04 0.386118 0.107E-02 0.004858 0.894E-05 41464.6063 + 2040 -263.543681 0.958E-04 0.386079 0.107E-02 0.004857 0.893E-05 41480.6695 + 2042 -263.543680 0.957E-04 0.386072 0.106E-02 0.004857 0.892E-05 41486.3423 + 2044 -263.543678 0.956E-04 0.386043 0.106E-02 0.004857 0.891E-05 41493.7955 + 2045 -263.543678 0.956E-04 0.386044 0.106E-02 0.004857 0.891E-05 41500.6846 + 2051 -263.543677 0.955E-04 0.386027 0.106E-02 0.004857 0.890E-05 41520.7281 + 2058 -263.543684 0.953E-04 0.386097 0.106E-02 0.004858 0.889E-05 41552.4296 + 2063 -263.543686 0.953E-04 0.386122 0.106E-02 0.004858 0.889E-05 41569.0213 + 2064 -263.543688 0.953E-04 0.386144 0.106E-02 0.004858 0.888E-05 41577.2518 + 2081 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0.004859 0.852E-05 42138.4864 + 2243 -263.543688 0.912E-04 0.386068 0.101E-02 0.004859 0.850E-05 42163.3009 + 2245 -263.543685 0.912E-04 0.386049 0.101E-02 0.004858 0.850E-05 42166.4428 + 2249 -263.543683 0.910E-04 0.386029 0.101E-02 0.004858 0.848E-05 42181.7730 + 2251 -263.543681 0.910E-04 0.386012 0.101E-02 0.004858 0.848E-05 42191.4016 + 2256 -263.543673 0.909E-04 0.385913 0.101E-02 0.004857 0.847E-05 42202.8854 + 2262 -263.543669 0.907E-04 0.385872 0.101E-02 0.004857 0.846E-05 42241.1259 + 2269 -263.543672 0.907E-04 0.385923 0.101E-02 0.004857 0.845E-05 42251.3924 + 2273 -263.543681 0.908E-04 0.386021 0.101E-02 0.004858 0.845E-05 42260.0065 + 2288 -263.543678 0.904E-04 0.385977 0.101E-02 0.004858 0.842E-05 42309.1916 + 2296 -263.543681 0.902E-04 0.386010 0.100E-02 0.004858 0.840E-05 42332.2586 + 2297 -263.543680 0.902E-04 0.385998 0.100E-02 0.004858 0.840E-05 42337.3716 + 2302 -263.543674 0.901E-04 0.385943 0.100E-02 0.004857 0.839E-05 42352.0425 + 2305 -263.543675 0.899E-04 0.385945 0.100E-02 0.004857 0.838E-05 42361.3597 + 2308 -263.543676 0.898E-04 0.385958 0.999E-03 0.004858 0.837E-05 42371.1629 + 2321 -263.543679 0.896E-04 0.385988 0.997E-03 0.004858 0.835E-05 42412.5666 + 2324 -263.543682 0.895E-04 0.386028 0.996E-03 0.004858 0.834E-05 42423.8110 + 2327 -263.543681 0.894E-04 0.386026 0.995E-03 0.004858 0.833E-05 42431.5220 + 2342 -263.543680 0.892E-04 0.386001 0.992E-03 0.004858 0.830E-05 42475.2935 + 2350 -263.543689 0.891E-04 0.386085 0.992E-03 0.004859 0.831E-05 42497.5531 + 2352 -263.543690 0.891E-04 0.386093 0.991E-03 0.004859 0.830E-05 42504.1182 + 2357 -263.543688 0.890E-04 0.386065 0.990E-03 0.004859 0.829E-05 42515.5161 + 2359 -263.543686 0.890E-04 0.386037 0.990E-03 0.004859 0.829E-05 42525.2793 + 2363 -263.543696 0.889E-04 0.386136 0.989E-03 0.004860 0.828E-05 42531.9344 + 2394 -263.543702 0.883E-04 0.386199 0.983E-03 0.004860 0.822E-05 42572.0800 + 2403 -263.543707 0.880E-04 0.386249 0.980E-03 0.004861 0.820E-05 42593.4318 + 2409 -263.543704 0.878E-04 0.386238 0.978E-03 0.004861 0.818E-05 42605.3023 + 2444 -263.543702 0.869E-04 0.386222 0.968E-03 0.004860 0.810E-05 42649.6690 + 2460 -263.543694 0.866E-04 0.386123 0.964E-03 0.004859 0.807E-05 42660.5565 + 2475 -263.543685 0.864E-04 0.386020 0.961E-03 0.004859 0.805E-05 42697.9914 + 2483 -263.543690 0.863E-04 0.386082 0.959E-03 0.004859 0.804E-05 42702.4925 + 2489 -263.543689 0.862E-04 0.386073 0.958E-03 0.004859 0.803E-05 42709.7670 + 2521 -263.543701 0.857E-04 0.386200 0.952E-03 0.004860 0.799E-05 42740.2888 + 2539 -263.543703 0.852E-04 0.386233 0.947E-03 0.004860 0.795E-05 42775.8144 + 2583 -263.543714 0.848E-04 0.386342 0.941E-03 0.004861 0.791E-05 42810.1676 + 2584 -263.543714 0.847E-04 0.386333 0.941E-03 0.004861 0.791E-05 42902.4428 + 2648 -263.543727 0.826E-04 0.386516 0.918E-03 0.004862 0.771E-05 42903.4898 + 2686 -263.543731 0.820E-04 0.386552 0.911E-03 0.004863 0.765E-05 42912.2517 + 2693 -263.543733 0.819E-04 0.386580 0.910E-03 0.004863 0.764E-05 42914.1977 + 2713 -263.543733 0.816E-04 0.386578 0.907E-03 0.004863 0.762E-05 42915.4727 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.863027044724941E-003 + ------- + +.. >>>>> [ RES MEM : 33.666470 GB ] [ VIRT MEM : 49.575207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230292.413692 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942928 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 33.666470 GB ] [ VIRT MEM : 49.575207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230293.371299 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942928 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9516406601278127 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.50127877 +# PT2 -0.04245482 0.00008158 +# rPT2 -0.04224936 0.00008118 +# +# E+PT2 -263.54373360 0.00008158 +# E+rPT2 -263.54352814 0.00008118 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 3.132846603060979E-003 + E = -263.501278771550 + Variance = 0.386583744635766 +/- 9.063052189499509E-004 + PT norm = 6.973540739627855E-002 +/- 5.458860431257673E-005 + PT2 = -4.245482383260520E-002 +/- 8.157753329680123E-005 + rPT2 = -4.224936403269179E-002 +/- 8.118273943934284E-005 + E+PT2 = -263.543733595382 +/- 8.157753329680123E-005 + E+rPT2 = -263.543528135582 +/- 8.118273943934284E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.59822505561 + Vee = 295.498741368380 + Vecp = 0.000000000000000E+000 + T = 263.327911642201 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0487 -263.57942125 + -0.0561 -263.57604701 + -0.0634 -263.57627668 + -0.0708 -263.57670745 + -0.0790 -263.57598434 + -0.0870 -263.57580765 + -0.0955 -263.57590531 + =========== =================== + +* Number of unique alpha determinants 3198774 +* Number of unique beta determinants 3198930 + +.. >>>>> [ RES MEM : 47.154362 GB ] [ VIRT MEM : 69.364338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235094.976632 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.2911160998046 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/output/pyridazine.nofci.out b/output/pyridazine.nofci.out new file mode 100644 index 0000000..3d851ba --- /dev/null +++ b/output/pyridazine.nofci.out @@ -0,0 +1,5457 @@ +Master : irene5064 +Slaves : irene5065,irene5078,irene5068,irene5072,irene5067,irene5073,irene5079,irene5066,irene5070 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyridazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 12:32:05 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridazine + + +Task server running : tcp://10.131.6.203:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000294 s ] [ CPU TIME: 0.031840 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016285 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125943 s ] [ CPU TIME: 0.267514 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130278 s ] [ CPU TIME: 0.821459 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168626 s ] [ CPU TIME: 5.691991 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.316727 s ] [ CPU TIME: 24.500716 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.320813 s ] [ CPU TIME: 25.009276 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.321602 s ] [ CPU TIME: 25.109938 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.322348 s ] [ CPU TIME: 25.205082 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.326746 s ] [ CPU TIME: 25.708173 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.330539 s ] [ CPU TIME: 26.165632 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.335197 s ] [ CPU TIME: 26.705800 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.336452 s ] [ CPU TIME: 26.865868 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.340202 s ] [ CPU TIME: 27.334175 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.412498 s ] [ CPU TIME: 32.079971 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.460210 s ] [ CPU TIME: 38.142060 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.512440 s ] [ CPU TIME: 44.776270 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.515804 s ] [ CPU TIME: 45.204296 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.519340 s ] [ CPU TIME: 45.654214 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0790 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.952541351318 MB + Number of AO integrals : 9789809 + cpu time : 353.781147000000 s + wall time : 3.29989099502563 s ( x 107.209949520545 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.157166 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.618149 s ] [ CPU TIME: 378.335359 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.080647 GB ] [ VIRT MEM : 12.577534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.751750 s ] [ CPU TIME: 392.865861 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.080647 GB ] [ VIRT MEM : 12.577534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.765320 s ] [ CPU TIME: 394.593187 s ] <<<<< .. + + 18.18182 % in 3.80942702293396 s 259.785667419434 MB + Molecular integrals provided: + Size of MO map 259.775577545166 MB + Number of MO integrals: 11310999 + cpu time : 425.052387000000 s + wall time : 4.54894089698792 s ( x 93.4398570184653 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130142 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.169296 s ] [ CPU TIME: 803.798510 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130142 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.294839 s ] [ CPU TIME: 819.743659 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130196 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.309025 s ] [ CPU TIME: 821.543759 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130196 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.309782 s ] [ CPU TIME: 821.643626 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.133163 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.313207 s ] [ CPU TIME: 822.079049 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.133900 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.329373 s ] [ CPU TIME: 824.134855 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.133900 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.330012 s ] [ CPU TIME: 824.216428 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.558443 s ] [ CPU TIME: 852.714306 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.559158 s ] [ CPU TIME: 852.791245 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.568103 s ] [ CPU TIME: 853.712493 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.139275 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.671577 s ] [ CPU TIME: 866.703086 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.139416 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.724500 s ] [ CPU TIME: 873.477637 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.139416 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.777544 s ] [ CPU TIME: 880.214984 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.829186 s ] [ CPU TIME: 886.823543 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.834831 s ] [ CPU TIME: 887.542337 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.835093 s ] [ CPU TIME: 887.575878 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702932734800 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.838474 s ] [ CPU TIME: 888.005598 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.146870 GB ] [ VIRT MEM : 12.248421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.926607 s ] [ CPU TIME: 899.200851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.977219 s ] [ CPU TIME: 905.618119 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.978042 s ] [ CPU TIME: 905.722882 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.978728 s ] [ CPU TIME: 905.813115 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.979409 s ] [ CPU TIME: 905.897713 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.980148 s ] [ CPU TIME: 905.992181 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.980949 s ] [ CPU TIME: 906.092866 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.981720 s ] [ CPU TIME: 906.193401 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.982496 s ] [ CPU TIME: 906.291189 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.983232 s ] [ CPU TIME: 906.385173 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.983962 s ] [ CPU TIME: 906.476651 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.180805 GB ] [ VIRT MEM : 12.295475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.991327 s ] [ CPU TIME: 907.367448 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.180805 GB ] [ VIRT MEM : 12.295475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.998063 s ] [ CPU TIME: 908.224243 s ] <<<<< .. + +* Energy of state 1 -262.6674266126121 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.206585 s ] [ CPU TIME: 985.603418 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.211277 s ] [ CPU TIME: 986.200362 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.212014 s ] [ CPU TIME: 986.294068 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.212907 s ] [ CPU TIME: 986.406781 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.181274 GB ] [ VIRT MEM : 12.299572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.214063 s ] [ CPU TIME: 986.555865 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.181454 GB ] [ VIRT MEM : 12.303577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.214983 s ] [ CPU TIME: 986.672619 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.6674266126121 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.186390 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.290035 s ] [ CPU TIME: 994.135458 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.438227 s ] [ CPU TIME: 1011.929754 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.438779 s ] [ CPU TIME: 1011.930001 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.439451 s ] [ CPU TIME: 1011.930241 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.440100 s ] [ CPU TIME: 1011.930472 s ] <<<<< .. + +Starting slaves + Overlap of perturbed states: + 0.598507954193295 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3452694202373144E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.66742661 +# PT2 -1.13673205 0.00000000 +# rPT2 -0.71112067 0.00000000 +# +# E+PT2 -263.80415866 0.00000000 +# E+rPT2 -263.37854728 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.667426612612 + Variance = 2.75867729642988 +/- 0.000000000000000E+000 + PT norm = 0.773632958316342 +/- 0.000000000000000E+000 + PT2 = -1.13673204742554 +/- 0.000000000000000E+000 + rPT2 = -0.711120670024572 +/- 0.000000000000000E+000 + E+PT2 = -263.804158660038 +/- 0.000000000000000E+000 + E+rPT2 = -263.378547282637 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.186726 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.848236 s ] [ CPU TIME: 1012.344807 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 = 208.270293273480 + Ven = -1030.24533446382 + Vee = 296.726036017834 + Vecp = 0.000000000000000E+000 + T = 262.581578559896 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.191154 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.876301 s ] [ CPU TIME: 1015.881395 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.880211 s ] [ CPU TIME: 1016.375321 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.883961 s ] [ CPU TIME: 1016.842505 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.904081 s ] [ CPU TIME: 1019.384218 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.192543 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.919924 s ] [ CPU TIME: 1021.394913 s ] <<<<< .. + +* Energy of state 1 -262.7046198181405 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.192547 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.983168 s ] [ CPU TIME: 1029.439009 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 2.192547 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.983585 s ] [ CPU TIME: 1029.496319 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7046198181405 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.488222370114719 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4749550634478623E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70461982 +# PT2 -1.03703114 0.00000000 +# rPT2 -0.69682540 0.00000000 +# +# E+PT2 -263.74165096 0.00000000 +# E+rPT2 -263.40144521 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.704619818140 + Variance = 2.67520767312172 +/- 0.000000000000000E+000 + PT norm = 0.698729110682186 +/- 0.000000000000000E+000 + PT2 = -1.03703114111637 +/- 0.000000000000000E+000 + rPT2 = -0.696825395143354 +/- 0.000000000000000E+000 + E+PT2 = -263.741650959257 +/- 0.000000000000000E+000 + E+rPT2 = -263.401445213284 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.35015898767 + Vee = 296.714019572909 + Vecp = 0.000000000000000E+000 + T = 262.661226323139 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7111 -264.51760840 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.204048 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.576856 s ] [ CPU TIME: 1071.597377 s ] <<<<< .. + +* Energy of state 1 -262.7244954596621 +* S^2 of state 1 0.1089797751556392E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.204128 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.017715 s ] [ CPU TIME: 1103.584921 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 2.204128 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.018202 s ] [ CPU TIME: 1103.649203 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7244954596621 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.431242666045927 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7333034179693836E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.72449546 +# PT2 -0.98792098 0.00000000 +# rPT2 -0.69025401 0.00000000 +# +# E+PT2 -263.71241644 0.00000000 +# E+rPT2 -263.41474946 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.089797751556392E-002 + E = -262.724495459662 + Variance = 2.63954298610822 +/- 0.000000000000000E+000 + PT norm = 0.656690692827245 +/- 0.000000000000000E+000 + PT2 = -0.987920982529637 +/- 0.000000000000000E+000 + rPT2 = -0.690254005114976 +/- 0.000000000000000E+000 + E+PT2 = -263.712416442192 +/- 0.000000000000000E+000 + E+rPT2 = -263.414749464777 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.39794917256 + Vee = 296.703970276076 + Vecp = 0.000000000000000E+000 + T = 262.699190163338 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6968 -264.81221832 + -0.7111 -264.59660142 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.204613 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.779325 s ] [ CPU TIME: 1168.434585 s ] <<<<< .. + +* Energy of state 1 -262.7478421088908 +* S^2 of state 1 0.2626640363846654E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.204689 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.858858 s ] [ CPU TIME: 1178.536583 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 14 +* Number of unique alpha determinants 14 + +.. >>>>> [ RES MEM : 2.204689 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.859329 s ] [ CPU TIME: 1178.597937 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7478421088908 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.385686878435061 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1037856647340947 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74784211 +# PT2 -0.93295286 0.00000000 +# rPT2 -0.67327827 0.00000000 +# +# E+PT2 -263.68079497 0.00000000 +# E+rPT2 -263.42112038 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.626640363846654E-002 + E = -262.747842108891 + Variance = 2.58440201299791 +/- 0.000000000000000E+000 + PT norm = 0.621036938060097 +/- 0.000000000000000E+000 + PT2 = -0.932952864174348 +/- 0.000000000000000E+000 + rPT2 = -0.673278269927755 +/- 0.000000000000000E+000 + E+PT2 = -263.680794973065 +/- 0.000000000000000E+000 + E+rPT2 = -263.421120378819 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.44336057553 + Vee = 296.684924873891 + Vecp = 0.000000000000000E+000 + T = 262.740300319267 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6903 -263.67379857 + -0.6968 -263.92326558 + -0.7111 -264.18938005 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.206474 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.411104 s ] [ CPU TIME: 1217.150288 s ] <<<<< .. + +* Energy of state 1 -262.7699707730176 +* S^2 of state 1 0.1048705490480789E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.206516 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.471818 s ] [ CPU TIME: 1224.847052 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + +.. >>>>> [ RES MEM : 2.206516 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.472462 s ] [ CPU TIME: 1224.930631 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7699707730176 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.350310166813744 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1321566312597996 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76997077 +# PT2 -0.88758183 0.00000000 +# rPT2 -0.65731700 0.00000000 +# +# E+PT2 -263.65755261 0.00000000 +# E+rPT2 -263.42728778 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.048705490480789E-002 + E = -262.769970773018 + Variance = 2.53471946855263 +/- 0.000000000000000E+000 + PT norm = 0.591870059061737 +/- 0.000000000000000E+000 + PT2 = -0.887581833241359 +/- 0.000000000000000E+000 + rPT2 = -0.657317003941205 +/- 0.000000000000000E+000 + E+PT2 = -263.657552606259 +/- 0.000000000000000E+000 + E+rPT2 = -263.427287776959 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.46136536753 + Vee = 296.658709745124 + Vecp = 0.000000000000000E+000 + T = 262.762391575912 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6733 -263.68127362 + -0.6903 -263.67744352 + -0.6968 -263.80935272 + -0.7111 -263.99681116 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.207836 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.312549 s ] [ CPU TIME: 1302.203348 s ] <<<<< .. + +* Energy of state 1 -262.7874839186565 +* S^2 of state 1 0.1659934671916552E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.207840 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.369971 s ] [ CPU TIME: 1309.446950 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 33 + +.. >>>>> [ RES MEM : 2.207840 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.370454 s ] [ CPU TIME: 1309.512802 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7874839186565 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.329643221338278 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1546191657119450 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.78748392 +# PT2 -0.85500802 0.00000000 +# rPT2 -0.64303567 0.00000000 +# +# E+PT2 -263.64249194 0.00000000 +# E+rPT2 -263.43051959 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.659934671916552E-002 + E = -262.787483918657 + Variance = 2.48870571320544 +/- 0.000000000000000E+000 + PT norm = 0.574145644708970 +/- 0.000000000000000E+000 + PT2 = -0.855008020739384 +/- 0.000000000000000E+000 + rPT2 = -0.643035670786050 +/- 0.000000000000000E+000 + E+PT2 = -263.642491939396 +/- 0.000000000000000E+000 + E+rPT2 = -263.430519589443 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.47475480952 + Vee = 296.639628170668 + Vecp = 0.000000000000000E+000 + T = 262.777349446714 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6573 -263.57603617 + -0.6733 -263.63174442 + -0.6903 -263.65022429 + -0.6968 -263.74278420 + -0.7111 -263.88538841 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.328118 s ] [ CPU TIME: 1411.150753 s ] <<<<< .. + +* Energy of state 1 -262.8108631499476 +* S^2 of state 1 0.2338585980014342E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.392557 s ] [ CPU TIME: 1419.237186 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 62 +* Number of unique alpha determinants 61 + +.. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.393191 s ] [ CPU TIME: 1419.320283 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8108631499476 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.302828225828789 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1841086261072945 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.81086315 +# PT2 -0.81401566 0.00000000 +# rPT2 -0.62480659 0.00000000 +# +# E+PT2 -263.62487881 0.00000000 +# E+rPT2 -263.43566974 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.338585980014342E-002 + E = -262.810863149948 + Variance = 2.43212276762564 +/- 0.000000000000000E+000 + PT norm = 0.550298306220171 +/- 0.000000000000000E+000 + PT2 = -0.814015660108650 +/- 0.000000000000000E+000 + rPT2 = -0.624806589211572 +/- 0.000000000000000E+000 + E+PT2 = -263.624878810056 +/- 0.000000000000000E+000 + E+rPT2 = -263.435669739159 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.48495446782 + Vee = 296.608383390516 + Vecp = 0.000000000000000E+000 + T = 262.795414653877 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6430 -263.61219248 + -0.6573 -263.59732569 + -0.6733 -263.61931932 + -0.6903 -263.63513329 + -0.6968 -263.70011185 + -0.7111 -263.80732588 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.216480 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.555179 s ] [ CPU TIME: 1547.208208 s ] <<<<< .. + +* Energy of state 1 -262.8406302114039 +* S^2 of state 1 0.2305084950759940E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.216537 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.611754 s ] [ CPU TIME: 1554.224998 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 119 +* Number of unique alpha determinants 118 + +.. >>>>> [ RES MEM : 2.216537 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.612382 s ] [ CPU TIME: 1554.306996 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8406302114039 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.275223990602621 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2212380549608058 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.84063021 +# PT2 -0.76649492 0.00000000 +# rPT2 -0.60106689 0.00000000 +# +# E+PT2 -263.60712513 0.00000000 +# E+rPT2 -263.44169710 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.305084950759940E-002 + E = -262.840630211404 + Variance = 2.35905755822680 +/- 0.000000000000000E+000 + PT norm = 0.524617947274606 +/- 0.000000000000000E+000 + PT2 = -0.766494921531534 +/- 0.000000000000000E+000 + rPT2 = -0.601066892702762 +/- 0.000000000000000E+000 + E+PT2 = -263.607125132935 +/- 0.000000000000000E+000 + E+rPT2 = -263.441697104107 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.48977276321 + Vee = 296.562533004564 + Vecp = 0.000000000000000E+000 + T = 262.816316273760 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6248 -263.59430434 + -0.6430 -263.60149584 + -0.6573 -263.59745289 + -0.6733 -263.60965029 + -0.6903 -263.62198406 + -0.6968 -263.66718455 + -0.7111 -263.74605075 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.707074 s ] [ CPU TIME: 1804.451144 s ] <<<<< .. + +* Energy of state 1 -262.8779851730947 +* S^2 of state 1 0.3018590966246842E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.868069 s ] [ CPU TIME: 1824.618143 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 206 +* Number of unique alpha determinants 206 + +.. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.868831 s ] [ CPU TIME: 1824.721895 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8779851730947 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.243968253731547 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2673440428552789 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.87798517 +# PT2 -0.70947227 0.00000000 +# rPT2 -0.57032988 0.00000000 +# +# E+PT2 -263.58745744 0.00000000 +# E+rPT2 -263.44831505 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.018590966246842E-002 + E = -262.877985173095 + Variance = 2.26476566207245 +/- 0.000000000000000E+000 + PT norm = 0.493931426142887 +/- 0.000000000000000E+000 + PT2 = -0.709472266018537 +/- 0.000000000000000E+000 + rPT2 = -0.570329880919649 +/- 0.000000000000000E+000 + E+PT2 = -263.587457439113 +/- 0.000000000000000E+000 + E+rPT2 = -263.448315054014 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.47481817702 + Vee = 296.497505195219 + Vecp = 0.000000000000000E+000 + T = 262.829034535228 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6011 -263.57111211 + -0.6248 -263.58039046 + -0.6430 -263.58781165 + -0.6573 -263.58863242 + -0.6733 -263.59742202 + -0.6903 -263.60744189 + -0.6968 -263.63892353 + =========== =================== + +* Number of unique alpha determinants 344 +* Number of unique beta determinants 344 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.231411 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.688907 s ] [ CPU TIME: 2174.078868 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.689798 s ] [ CPU TIME: 2174.197155 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.690616 s ] [ CPU TIME: 2174.301717 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.691418 s ] [ CPU TIME: 2174.403880 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.692627 s ] [ CPU TIME: 2174.557836 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.693215 s ] [ CPU TIME: 2174.632151 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3742102533578873E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.8779851731 0.030186 0.221E-01 + 1 -262.9252385767 0.039461 0.223E-03 + 2 -262.9255921815 0.041065 0.452E-05 + 3 -262.9255997715 0.041105 0.973E-07 + 4 -262.9255999309 0.041109 0.172E-08 + 5 -262.9255999337 0.041109 0.380E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.231945 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.714162 s ] [ CPU TIME: 2177.307669 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.231945 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.714428 s ] [ CPU TIME: 2177.345362 s ] <<<<< .. + +* Energy of state 1 -262.9255999336839 +* S^2 of state 1 0.4110908564012511E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.232052 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.384863 s ] [ CPU TIME: 2237.434713 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 63 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.232052 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.390615 s ] [ CPU TIME: 2238.168627 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9255999336839 + +.. >>>>> [ RES MEM : 2.232075 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.392498 s ] [ CPU TIME: 2238.410565 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 63 + +.. >>>>> [ RES MEM : 2.232075 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.397455 s ] [ CPU TIME: 2239.042625 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493679910898208E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.568222 0.394E-03 2.143470 0.268E-02 0.210226 0.245E-04 1.6087 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.210247654929477 + ------- + +.. >>>>> [ RES MEM : 2.248528 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.568448 s ] [ CPU TIME: 2502.626990 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 63 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.248528 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.574033 s ] [ CPU TIME: 2503.348042 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3249508764621125 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.92559993 +# PT2 -0.64293583 0.00033783 +# rPT2 -0.53124319 0.00027914 +# +# E+PT2 -263.56853576 0.00033783 +# E+rPT2 -263.45684313 0.00027914 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.110908564012511E-002 + E = -262.925599933684 + Variance = 2.14594123064714 +/- 1.926713390227335E-003 + PT norm = 0.458527703557241 +/- 7.345492298894937E-005 + PT2 = -0.642935827605913 +/- 3.378278648003747E-004 + rPT2 = -0.531243192240168 +/- 2.791394500326963E-004 + E+PT2 = -263.568535761290 +/- 3.378278648003747E-004 + E+rPT2 = -263.456843125924 +/- 2.791394500326963E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.46221986210 + Vee = 296.416340943322 + Vecp = 0.000000000000000E+000 + T = 262.849985711610 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5703 -263.57275164 + -0.6011 -263.57209478 + -0.6248 -263.57624875 + -0.6430 -263.58104744 + -0.6573 -263.58262027 + -0.6733 -263.58873608 + -0.6903 -263.59624142 + =========== =================== + +* Number of unique alpha determinants 585 +* Number of unique beta determinants 585 + +.. >>>>> [ RES MEM : 2.248905 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.926469 s ] [ CPU TIME: 2535.451314 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6800003349781036E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9255999337 0.041109 0.246E-01 + 1 -262.9827956625 0.045254 0.463E-03 + 2 -262.9833782348 0.044805 0.893E-05 + 3 -262.9833955320 0.044647 0.311E-06 + 4 -262.9833960971 0.044634 0.954E-08 + 5 -262.9833961141 0.044635 0.242E-09 + 6 -262.9833961146 0.044636 0.606E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.250431 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.948080 s ] [ CPU TIME: 2538.217375 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.250431 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.948332 s ] [ CPU TIME: 2538.251361 s ] <<<<< .. + +* Energy of state 1 -262.9833961145565 +* S^2 of state 1 0.4463570363776435E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.035034 s ] [ CPU TIME: 2548.449021 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.038878 s ] [ CPU TIME: 2548.942373 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9833961145565 + +.. >>>>> [ RES MEM : 2.250740 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.043658 s ] [ CPU TIME: 2549.554484 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + +.. >>>>> [ RES MEM : 2.250740 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.046723 s ] [ CPU TIME: 2549.945858 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949099808931350E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.551235 0.101E-02 2.002323 0.597E-02 0.174834 0.194E-03 2.6215 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.174771307621669 + ------- + +.. >>>>> [ RES MEM : 2.299850 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.092479 s ] [ CPU TIME: 2930.228968 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.299850 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.095927 s ] [ CPU TIME: 2930.673590 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3936631235845413 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.98339611 +# PT2 -0.56729836 0.00039225 +# rPT2 -0.48290110 0.00033389 +# +# E+PT2 -263.55069447 0.00039225 +# E+rPT2 -263.46629721 0.00033389 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.463570363776435E-002 + E = -262.983396114557 + Variance = 1.99876055780622 +/- 2.121240160027156E-003 + PT norm = 0.418056584234322 +/- 1.100071336524920E-004 + PT2 = -0.567298355896867 +/- 3.922479771500099E-004 + rPT2 = -0.482901099317250 +/- 3.338930518690639E-004 + E+PT2 = -263.550694470453 +/- 3.922479771500099E-004 + E+rPT2 = -263.466297213874 +/- 3.338930518690639E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.45469916266 + Vee = 296.325164315588 + Vecp = 0.000000000000000E+000 + T = 262.875845459033 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5312 -263.56073643 + -0.5703 -263.56557456 + -0.6011 -263.56731499 + -0.6248 -263.57053018 + -0.6430 -263.57416518 + -0.6573 -263.57596818 + -0.6733 -263.58046893 + =========== =================== + +* Number of unique alpha determinants 1032 +* Number of unique beta determinants 1032 + +.. >>>>> [ RES MEM : 2.304405 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.492298 s ] [ CPU TIME: 2981.145252 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1273209229111671E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9833961146 0.044636 0.259E-01 + 1 -263.0478384642 0.044810 0.843E-03 + 2 -263.0486296718 0.043593 0.176E-04 + 3 -263.0486599842 0.043331 0.500E-06 + 4 -263.0486608849 0.043308 0.164E-07 + 5 -263.0486609136 0.043307 0.499E-09 + 6 -263.0486609145 0.043308 0.105E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.310314 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.525303 s ] [ CPU TIME: 2985.369325 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.310314 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.525577 s ] [ CPU TIME: 2985.408262 s ] <<<<< .. + +* Energy of state 1 -263.0486609144924 +* S^2 of state 1 0.4330777165787902E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.310623 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.716006 s ] [ CPU TIME: 3007.931470 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.310623 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.718748 s ] [ CPU TIME: 3008.283931 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0486609144924 + +.. >>>>> [ RES MEM : 2.310955 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.721371 s ] [ CPU TIME: 3008.621209 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + +.. >>>>> [ RES MEM : 2.310955 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.722661 s ] [ CPU TIME: 3008.785816 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085987702012062 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.536355 0.292E-03 1.829013 0.750E-03 0.140307 0.163E-03 4.9791 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.140734053394959 + ------- + +.. >>>>> [ RES MEM : 2.419872 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.396501 s ] [ CPU TIME: 3731.407293 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.419872 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.398320 s ] [ CPU TIME: 3731.643290 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4689182978830891 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.04866091 +# PT2 -0.48937769 0.00031407 +# rPT2 -0.42900244 0.00027532 +# +# E+PT2 -263.53803860 0.00031407 +# E+rPT2 -263.47766335 0.00027532 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.330777165787902E-002 + E = -263.048660914492 + Variance = 1.83623392287686 +/- 1.817142398307247E-003 + PT norm = 0.375145376347569 +/- 9.900237453179334E-005 + PT2 = -0.489377690366226 +/- 3.140680565424613E-004 + rPT2 = -0.429002438306966 +/- 2.753210142256715E-004 + E+PT2 = -263.538038604859 +/- 3.140680565424613E-004 + E+rPT2 = -263.477663352799 +/- 2.753210142256715E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.44815300306 + Vee = 296.227711182860 + Vecp = 0.000000000000000E+000 + T = 262.901487632224 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4829 -263.56813130 + -0.5312 -263.56496145 + -0.5703 -263.56613602 + -0.6011 -263.56697337 + -0.6248 -263.56890882 + -0.6430 -263.57132638 + -0.6573 -263.57274241 + =========== =================== + +* Number of unique alpha determinants 1773 +* Number of unique beta determinants 1773 + +.. >>>>> [ RES MEM : 2.421021 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.058959 s ] [ CPU TIME: 3787.678731 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2379318326711655E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0486609145 0.043308 0.254E-01 + 1 -263.1185896388 0.041304 0.902E-03 + 2 -263.1194821833 0.040041 0.248E-04 + 3 -263.1195236990 0.039921 0.753E-06 + 4 -263.1195251778 0.039907 0.284E-07 + 5 -263.1195252356 0.039908 0.108E-08 + 6 -263.1195252377 0.039908 0.327E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.428898 GB ] [ VIRT MEM : 13.610031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.114743 s ] [ CPU TIME: 3794.819411 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.115404 s ] [ CPU TIME: 3794.907000 s ] <<<<< .. + +* Energy of state 1 -263.1195252376976 +* S^2 of state 1 0.3990846473685940E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.792665 s ] [ CPU TIME: 3858.367643 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.797303 s ] [ CPU TIME: 3858.962954 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.1195252376976 + +.. >>>>> [ RES MEM : 2.423290 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.801437 s ] [ CPU TIME: 3859.493089 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.419552 GB ] [ VIRT MEM : 13.596333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.803110 s ] [ CPU TIME: 3859.707544 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10681 +* Number of fragmented tasks 441 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796485662460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.530411 0.107E-02 1.650485 0.659E-02 0.109898 0.260E-03 4.6784 + 14 -263.529987 0.431E-03 1.649972 0.216E-02 0.109727 0.107E-03 5.7629 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.109679974907400 + ------- + +.. >>>>> [ RES MEM : 2.654949 GB ] [ VIRT MEM : 13.846836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.087120 s ] [ CPU TIME: 4659.932272 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.654949 GB ] [ VIRT MEM : 13.846836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.088350 s ] [ CPU TIME: 4660.092618 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5487477436093281 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.11952524 +# PT2 -0.41031814 0.00040657 +# rPT2 -0.36976259 0.00036638 +# +# E+PT2 -263.52984338 0.00040657 +# E+rPT2 -263.48928782 0.00036638 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.990846473685940E-002 + E = -263.119525237698 + Variance = 1.64970741128465 +/- 1.942907555663939E-003 + PT norm = 0.331179671639731 +/- 1.542695844815456E-004 + PT2 = -0.410318138283614 +/- 4.065683493656520E-004 + rPT2 = -0.369762587017805 +/- 3.663834245540739E-004 + E+PT2 = -263.529843375981 +/- 4.065683493656520E-004 + E+rPT2 = -263.489287824715 +/- 3.663834245540739E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.43636060162 + Vee = 296.119650114439 + Vecp = 0.000000000000000E+000 + T = 262.926891975998 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4290 -263.56184531 + -0.4829 -263.56451514 + -0.5312 -263.56403529 + -0.5703 -263.56490942 + -0.6011 -263.56562108 + -0.6248 -263.56700365 + -0.6430 -263.56874805 + =========== =================== + +* Number of unique alpha determinants 3154 +* Number of unique beta determinants 3154 + +.. >>>>> [ RES MEM : 2.656342 GB ] [ VIRT MEM : 13.842926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.470220 s ] [ CPU TIME: 4705.748787 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4538522288203239E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1195252377 0.039908 0.237E-01 + 1 -263.1914822952 0.032754 0.411E-03 + 2 -263.1922129783 0.032337 0.152E-04 + 3 -263.1922385120 0.032337 0.595E-06 + 4 -263.1922396249 0.032320 0.178E-07 + 5 -263.1922396633 0.032319 0.537E-09 + 6 -263.1922396645 0.032319 0.159E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.671482 GB ] [ VIRT MEM : 13.869312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.892188 s ] [ CPU TIME: 4759.475097 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.664158 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.893781 s ] [ CPU TIME: 4759.684031 s ] <<<<< .. + +* Energy of state 1 -263.1922396645127 +* S^2 of state 1 0.3231872735905859E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.665207 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.773571 s ] [ CPU TIME: 4845.197891 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.665207 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.781720 s ] [ CPU TIME: 4846.072324 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.1922396645127 + +.. >>>>> [ RES MEM : 2.657562 GB ] [ VIRT MEM : 13.843983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.789735 s ] [ CPU TIME: 4847.099680 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.653908 GB ] [ VIRT MEM : 13.840248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.791453 s ] [ CPU TIME: 4847.320370 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21654 +* Number of fragmented tasks 587 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.529425 0.124E-02 1.462084 0.587E-02 0.083212 0.277E-03 6.7980 + 17 -263.529020 0.481E-03 1.461879 0.275E-02 0.083054 0.993E-04 7.9204 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.306924400949586E-002 + ------- + +.. >>>>> [ RES MEM : 3.133305 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.604187 s ] [ CPU TIME: 5971.405437 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.133305 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.605534 s ] [ CPU TIME: 5971.581606 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6268271296590824 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.19223966 +# PT2 -0.33681667 0.00045458 +# rPT2 -0.31098351 0.00041971 +# +# E+PT2 -263.52905634 0.00045458 +# E+rPT2 -263.50322317 0.00041971 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.231872735905859E-002 + E = -263.192239664513 + Variance = 1.46180339453864 +/- 2.591311545101454E-003 + PT norm = 0.288217355496673 +/- 1.645810531710984E-004 + PT2 = -0.336816674974413 +/- 4.545783427482432E-004 + rPT2 = -0.310983509907018 +/- 4.197130933802583E-004 + E+PT2 = -263.529056339487 +/- 4.545783427482432E-004 + E+rPT2 = -263.503223174420 +/- 4.197130933802583E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.50157685791 + Vee = 296.054205405732 + Vecp = 0.000000000000000E+000 + T = 262.984838514182 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3698 -263.57695118 + -0.4290 -263.57016248 + -0.4829 -263.56889926 + -0.5312 -263.56754715 + -0.5703 -263.56744305 + -0.6011 -263.56754694 + -0.6248 -263.56825328 + =========== =================== + +* Number of unique alpha determinants 5678 +* Number of unique beta determinants 5678 + +.. >>>>> [ RES MEM : 3.135994 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.842060 s ] [ CPU TIME: 6001.691231 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8732005581259727E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1922396645 0.032319 0.201E-01 + 1 -263.2594873006 0.023406 0.433E-03 + 2 -263.2603149141 0.022989 0.115E-04 + 3 -263.2603404081 0.022928 0.477E-06 + 4 -263.2603414479 0.022920 0.213E-07 + 5 -263.2603414932 0.022921 0.838E-09 + 6 -263.2603414951 0.022921 0.293E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.162880 GB ] [ VIRT MEM : 14.367561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.287640 s ] [ CPU TIME: 6058.618033 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.148319 GB ] [ VIRT MEM : 14.335327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.289997 s ] [ CPU TIME: 6058.923023 s ] <<<<< .. + +* Energy of state 1 -263.2603414950964 +* S^2 of state 1 0.2292130363297886E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.128693 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.009941 s ] [ CPU TIME: 6128.637259 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.128693 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.019156 s ] [ CPU TIME: 6129.820664 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.2603414950964 + +.. >>>>> [ RES MEM : 3.132061 GB ] [ VIRT MEM : 14.318455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.027021 s ] [ CPU TIME: 6130.825377 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.128326 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.028866 s ] [ CPU TIME: 6131.065801 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 54389 +* Number of fragmented tasks 11158 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.531305 0.923E-03 1.270648 0.537E-02 0.061553 0.235E-03 7.2531 + 12 -263.528611 0.789E-03 1.255640 0.421E-02 0.061086 0.169E-03 8.4827 + 14 -263.529522 0.896E-03 1.261640 0.541E-02 0.061230 0.169E-03 9.5964 + 17 -263.529656 0.793E-03 1.262849 0.473E-02 0.061240 0.152E-03 10.8460 + 19 -263.529442 0.744E-03 1.261467 0.437E-02 0.061206 0.143E-03 11.9116 + 22 -263.529702 0.589E-03 1.263273 0.358E-02 0.061237 0.110E-03 13.3783 + 25 -263.529645 0.501E-03 1.262873 0.304E-02 0.061233 0.933E-04 14.6477 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.123776605034245E-002 + ------- + +.. >>>>> [ RES MEM : 3.738686 GB ] [ VIRT MEM : 14.916943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.424408 s ] [ CPU TIME: 8093.325345 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.738686 GB ] [ VIRT MEM : 14.916943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.426693 s ] [ CPU TIME: 8093.623877 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6993859274817938 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.26034150 +# PT2 -0.26934041 0.00048289 +# rPT2 -0.25379836 0.00045503 +# +# E+PT2 -263.52968190 0.00048289 +# E+rPT2 -263.51413986 0.00045503 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.292130363297886E-002 + E = -263.260341495096 + Variance = 1.26316830727119 +/- 2.939260589849739E-003 + PT norm = 0.247462655870219 +/- 1.813148258693918E-004 + PT2 = -0.269340409648479 +/- 4.828948966314845E-004 + rPT2 = -0.253798364763154 +/- 4.550298831040443E-004 + E+PT2 = -263.529681904745 +/- 4.828948966314845E-004 + E+rPT2 = -263.514139859860 +/- 4.550298831040443E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.49694982839 + Vee = 295.955541931144 + Vecp = 0.000000000000000E+000 + T = 263.010773128669 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3110 -263.56259015 + -0.3698 -263.56900995 + -0.4290 -263.56804823 + -0.4829 -263.56783405 + -0.5312 -263.56718907 + -0.5703 -263.56717435 + -0.6011 -263.56727602 + =========== =================== + +* Number of unique alpha determinants 10566 +* Number of unique beta determinants 10566 + +.. >>>>> [ RES MEM : 3.743465 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.126375 s ] [ CPU TIME: 8168.310480 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1703498922288418 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2603414951 0.022921 0.155E-01 + 1 -263.3174262641 0.014018 0.314E-03 + 2 -263.3181999650 0.013736 0.150E-04 + 3 -263.3182298922 0.013735 0.864E-06 + 4 -263.3182317471 0.013728 0.358E-07 + 5 -263.3182318352 0.013728 0.152E-08 + 6 -263.3182318390 0.013728 0.616E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.810398 GB ] [ VIRT MEM : 15.023159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.526290 s ] [ CPU TIME: 8323.199880 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.781109 GB ] [ VIRT MEM : 14.958698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.530384 s ] [ CPU TIME: 8323.726724 s ] <<<<< .. + +* Energy of state 1 -263.3182318389954 +* S^2 of state 1 0.1372820442010291E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.741100 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.382529 s ] [ CPU TIME: 8403.720488 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.741100 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.401174 s ] [ CPU TIME: 8406.108480 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3182318389954 + +.. >>>>> [ RES MEM : 3.752682 GB ] [ VIRT MEM : 14.925514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.419869 s ] [ CPU TIME: 8408.500676 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.752682 GB ] [ VIRT MEM : 14.925514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.421444 s ] [ CPU TIME: 8408.705983 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 120458 +* Number of fragmented tasks 16554 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.532960 0.999E-03 1.085398 0.119E-01 0.045139 0.275E-04 9.1702 + 6 -263.535240 0.121E-02 1.097671 0.766E-02 0.045581 0.241E-03 10.5966 + 7 -263.535487 0.105E-02 1.100644 0.717E-02 0.045597 0.200E-03 11.7974 + 8 -263.535073 0.100E-02 1.099331 0.631E-02 0.045485 0.207E-03 13.1508 + 9 -263.534540 0.105E-02 1.095787 0.671E-02 0.045412 0.190E-03 14.7109 + 11 -263.534389 0.886E-03 1.095813 0.567E-02 0.045378 0.157E-03 16.2347 + 12 -263.534479 0.812E-03 1.096127 0.517E-02 0.045397 0.144E-03 17.3946 + 13 -263.534435 0.747E-03 1.095551 0.478E-02 0.045402 0.133E-03 18.6141 + 14 -263.534435 0.635E-03 1.094640 0.424E-02 0.045438 0.117E-03 19.7731 + 15 -263.534308 0.604E-03 1.094084 0.399E-02 0.045410 0.112E-03 20.8673 + 18 -263.534107 0.537E-03 1.092274 0.379E-02 0.045394 0.989E-04 22.9866 + 19 -263.534072 0.530E-03 1.092022 0.365E-02 0.045387 0.987E-04 24.2900 + 20 -263.533811 0.568E-03 1.090049 0.400E-02 0.045353 0.998E-04 25.5355 + 22 -263.533971 0.527E-03 1.091870 0.385E-02 0.045351 0.904E-04 27.0924 + 24 -263.534108 0.494E-03 1.092725 0.362E-02 0.045377 0.847E-04 28.5808 + 26 -263.534077 0.443E-03 1.092757 0.334E-02 0.045363 0.753E-04 30.0261 + 27 -263.534140 0.431E-03 1.092906 0.322E-02 0.045382 0.750E-04 31.4345 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.538241773580672E-002 + ------- + +.. >>>>> [ RES MEM : 4.870441 GB ] [ VIRT MEM : 16.046558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.945943 s ] [ CPU TIME: 12554.241165 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.870441 GB ] [ VIRT MEM : 16.046558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.948120 s ] [ CPU TIME: 12554.523783 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7584082218747564 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.31823184 +# PT2 -0.21590835 0.00043126 +# rPT2 -0.20653528 0.00041254 +# +# E+PT2 -263.53414019 0.00043126 +# E+rPT2 -263.52476712 0.00041254 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.372820442010291E-002 + E = -263.318231838995 + Variance = 1.09290641180084 +/- 3.217673199274144E-003 + PT norm = 0.213031494703968 +/- 1.760442264907277E-004 + PT2 = -0.215908353673648 +/- 4.312635088190130E-004 + rPT2 = -0.206535283175399 +/- 4.125413834231940E-004 + E+PT2 = -263.534140192669 +/- 4.312635088190130E-004 + E+rPT2 = -263.524767122171 +/- 4.125413834231940E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.50419645566 + Vee = 295.874089547806 + Vecp = 0.000000000000000E+000 + T = 263.041581795381 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2538 -263.57120727 + -0.3110 -263.56693858 + -0.3698 -263.56908187 + -0.4290 -263.56845953 + -0.4829 -263.56823195 + -0.5312 -263.56772323 + -0.5703 -263.56764533 + =========== =================== + +* Number of unique alpha determinants 20797 +* Number of unique beta determinants 20798 + +.. >>>>> [ RES MEM : 4.869869 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.612622 s ] [ CPU TIME: 12658.902664 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3388030789792538 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3182318390 0.013728 0.103E-01 + 1 -263.3586646819 0.007151 0.269E-03 + 2 -263.3593706925 0.006985 0.131E-04 + 3 -263.3594009197 0.006982 0.985E-06 + 4 -263.3594030648 0.006977 0.490E-07 + 5 -263.3594031940 0.006977 0.292E-08 + 6 -263.3594032017 0.006978 0.164E-09 + 7 -263.3594032022 0.006978 0.901E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.008274 GB ] [ VIRT MEM : 16.256500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.852207 s ] [ CPU TIME: 12945.636428 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.864372 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.866974 s ] [ CPU TIME: 12947.540834 s ] <<<<< .. + +* Energy of state 1 -263.3594032021723 +* S^2 of state 1 0.6977717272500144E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.862705 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.054304 s ] [ CPU TIME: 13037.562924 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.862705 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.096232 s ] [ CPU TIME: 13042.927475 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3594032021723 + +.. >>>>> [ RES MEM : 4.877392 GB ] [ VIRT MEM : 16.056240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.131161 s ] [ CPU TIME: 13047.398975 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.877644 GB ] [ VIRT MEM : 16.056240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.133771 s ] [ CPU TIME: 13047.732967 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 242600 +* Number of fragmented tasks 21855 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310341179371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.535900 0.114E-02 0.946236 0.540E-02 0.034841 0.243E-03 8.3007 + 32 -263.537566 0.593E-03 0.956069 0.384E-02 0.035167 0.107E-03 9.5004 + 40 -263.537879 0.582E-03 0.957968 0.372E-02 0.035220 0.108E-03 10.9197 + 50 -263.537832 0.469E-03 0.957308 0.307E-02 0.035230 0.832E-04 12.2637 + 60 -263.538117 0.397E-03 0.959467 0.265E-02 0.035267 0.715E-04 13.5281 + 70 -263.538110 0.363E-03 0.959143 0.239E-02 0.035274 0.650E-04 14.6675 + 82 -263.538152 0.341E-03 0.960070 0.226E-02 0.035266 0.605E-04 15.8616 + 92 -263.538055 0.297E-03 0.959349 0.198E-02 0.035254 0.527E-04 16.8944 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.525922243808501E-002 + ------- + +.. >>>>> [ RES MEM : 6.331936 GB ] [ VIRT MEM : 17.704338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.288206 s ] [ CPU TIME: 15295.590384 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.331936 GB ] [ VIRT MEM : 17.704338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.291844 s ] [ CPU TIME: 15296.055340 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7998111513053998 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.35940320 +# PT2 -0.17867120 0.00029215 +# rPT2 -0.17258595 0.00028220 +# +# E+PT2 -263.53807440 0.00029215 +# E+rPT2 -263.53198915 0.00028220 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.977717272500144E-003 + E = -263.359403202172 + Variance = 0.959393139572846 +/- 1.945449184895082E-003 + PT norm = 0.187774392391734 +/- 1.381340957583654E-004 + PT2 = -0.178671197085009 +/- 2.921521834540786E-004 + rPT2 = -0.172585950660966 +/- 2.822019617135564E-004 + E+PT2 = -263.538074399257 +/- 2.921521834540786E-004 + E+rPT2 = -263.531989152833 +/- 2.822019617135564E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.49670913891 + Vee = 295.806076523674 + Vecp = 0.000000000000000E+000 + T = 263.060936139586 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2065 -263.56870331 + -0.2538 -263.57006825 + -0.3110 -263.56784764 + -0.3698 -263.56902402 + -0.4290 -263.56859749 + -0.4829 -263.56840710 + -0.5312 -263.56800375 + =========== =================== + +* Number of unique alpha determinants 40630 +* Number of unique beta determinants 40628 + +.. >>>>> [ RES MEM : 5.509747 GB ] [ VIRT MEM : 16.828049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.323586 s ] [ CPU TIME: 15427.748697 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6723921261727810 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3594032022 0.006978 0.593E-02 + 1 -263.3834261664 0.004098 0.247E-03 + 2 -263.3840002646 0.004085 0.220E-04 + 3 -263.3840517020 0.004157 0.200E-05 + 4 -263.3840565347 0.004172 0.159E-06 + 5 -263.3840569348 0.004176 0.132E-07 + 6 -263.3840569683 0.004178 0.960E-09 + 7 -263.3840569708 0.004179 0.779E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.001549 GB ] [ VIRT MEM : 16.290607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.034668 s ] [ CPU TIME: 15901.600353 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.713436 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.062443 s ] [ CPU TIME: 15905.180705 s ] <<<<< .. + +* Energy of state 1 -263.3840569707851 +* S^2 of state 1 0.4178717472881692E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.710762 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.099397 s ] [ CPU TIME: 16014.558602 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.712227 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.173980 s ] [ CPU TIME: 16024.104147 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.3840569707851 + +.. >>>>> [ RES MEM : 4.751366 GB ] [ VIRT MEM : 15.903885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.246550 s ] [ CPU TIME: 16033.394743 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.751553 GB ] [ VIRT MEM : 15.903885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.251673 s ] [ CPU TIME: 16034.050785 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 459472 +* Number of fragmented tasks 25584 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236413300037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.546178 0.356E-02 0.906871 0.214E-01 0.030532 0.657E-03 9.3520 + 13 -263.540331 0.121E-02 0.874707 0.698E-02 0.029436 0.233E-03 10.4674 + 15 -263.540435 0.109E-02 0.875443 0.616E-02 0.029443 0.210E-03 12.1628 + 19 -263.540813 0.896E-03 0.880102 0.534E-02 0.029435 0.172E-03 13.7979 + 22 -263.541016 0.797E-03 0.880258 0.477E-02 0.029507 0.154E-03 14.8699 + 25 -263.540923 0.683E-03 0.879626 0.407E-02 0.029499 0.137E-03 15.9096 + 27 -263.541100 0.675E-03 0.880375 0.396E-02 0.029540 0.136E-03 17.2822 + 29 -263.541130 0.648E-03 0.880857 0.381E-02 0.029536 0.130E-03 18.3795 + 33 -263.540962 0.599E-03 0.880331 0.356E-02 0.029496 0.118E-03 19.6476 + 34 -263.540944 0.581E-03 0.880198 0.345E-02 0.029493 0.114E-03 20.9062 + 39 -263.540874 0.510E-03 0.879650 0.315E-02 0.029483 0.964E-04 21.9647 + 42 -263.541015 0.448E-03 0.880084 0.281E-02 0.029521 0.869E-04 23.4923 + 45 -263.541047 0.410E-03 0.879803 0.261E-02 0.029542 0.791E-04 24.8490 + 48 -263.541078 0.400E-03 0.880165 0.251E-02 0.029542 0.773E-04 26.0396 + 54 -263.541199 0.366E-03 0.881182 0.229E-02 0.029556 0.708E-04 27.3394 + 58 -263.541286 0.375E-03 0.881022 0.238E-02 0.029596 0.686E-04 28.9764 + 69 -263.540908 0.366E-03 0.878228 0.240E-02 0.029544 0.638E-04 30.0844 + 73 -263.540947 0.352E-03 0.878504 0.232E-02 0.029549 0.613E-04 31.3403 + 78 -263.540968 0.336E-03 0.878613 0.219E-02 0.029555 0.589E-04 32.3924 + 83 -263.540968 0.318E-03 0.878635 0.210E-02 0.029554 0.557E-04 33.8405 + 87 -263.541012 0.302E-03 0.879198 0.204E-02 0.029551 0.508E-04 34.9751 + 88 -263.541004 0.298E-03 0.879072 0.202E-02 0.029552 0.503E-04 36.0305 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.955642418482853E-002 + ------- + +.. >>>>> [ RES MEM : 5.066502 GB ] [ VIRT MEM : 16.224701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.173448 s ] [ CPU TIME: 20835.578825 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.066502 GB ] [ VIRT MEM : 16.224701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.180457 s ] [ CPU TIME: 20836.475470 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8240673331413522 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38405697 +# PT2 -0.15697980 0.00028396 +# rPT2 -0.15247323 0.00027580 +# +# E+PT2 -263.54103677 0.00028396 +# E+rPT2 -263.53653021 0.00027580 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.178717472881692E-003 + E = -263.384056970785 + Variance = 0.879339757468350 +/- 1.922942296497273E-003 + PT norm = 0.171919819057689 +/- 1.392047680549766E-004 + PT2 = -0.156979798466205 +/- 2.839566001630348E-004 + rPT2 = -0.152473234859855 +/- 2.758047966024426E-004 + E+PT2 = -263.541036769251 +/- 2.839566001630348E-004 + E+rPT2 = -263.536530205645 +/- 2.758047966024426E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.49983930845 + Vee = 295.761486884872 + Vecp = 0.000000000000000E+000 + T = 263.084002179314 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1726 -263.57095564 + -0.2065 -263.56956092 + -0.2538 -263.57010598 + -0.3110 -263.56844731 + -0.3698 -263.56918766 + -0.4290 -263.56882158 + -0.4829 -263.56863587 + =========== =================== + +* Number of unique alpha determinants 72808 +* Number of unique beta determinants 72802 + +.. >>>>> [ RES MEM : 5.116474 GB ] [ VIRT MEM : 16.289093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.313127 s ] [ CPU TIME: 21120.617558 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.300276700407267 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3840569708 0.004179 0.364E-02 + 1 -263.3990438703 0.003838 0.296E-03 + 2 -263.3995386180 0.003959 0.325E-04 + 3 -263.3996313316 0.004100 0.477E-05 + 4 -263.3996438358 0.004147 0.645E-06 + 5 -263.3996453749 0.004162 0.736E-07 + 6 -263.3996455630 0.004170 0.750E-08 + 7 -263.3996455839 0.004173 0.858E-09 + 8 -263.3996455862 0.004173 0.891E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.668495 GB ] [ VIRT MEM : 17.078835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.286005 s ] [ CPU TIME: 22395.308973 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.063038 GB ] [ VIRT MEM : 16.219448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.334732 s ] [ CPU TIME: 22401.547605 s ] <<<<< .. + +* Energy of state 1 -263.3996455861870 +* S^2 of state 1 0.4173225889821882E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.051559 GB ] [ VIRT MEM : 16.207203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.099660 s ] [ CPU TIME: 22561.408718 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.904636 GB ] [ VIRT MEM : 16.029266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.326310 s ] [ CPU TIME: 22585.177775 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.3996455861870 + +.. >>>>> [ RES MEM : 4.990005 GB ] [ VIRT MEM : 16.124191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.570235 s ] [ CPU TIME: 22616.399039 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.990005 GB ] [ VIRT MEM : 16.124191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.578736 s ] [ CPU TIME: 22617.486113 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 914483 +* Number of fragmented tasks 28177 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615480609238 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.545893 0.250E-02 0.842754 0.184E-01 0.026632 0.384E-03 10.9689 + 4 -263.545109 0.186E-02 0.840536 0.124E-01 0.026398 0.356E-03 13.7555 + 5 -263.544863 0.143E-02 0.838106 0.973E-02 0.026408 0.269E-03 15.8765 + 6 -263.544760 0.116E-02 0.839389 0.795E-02 0.026337 0.229E-03 18.7274 + 7 -263.545652 0.136E-02 0.845153 0.907E-02 0.026473 0.241E-03 21.4931 + 8 -263.545391 0.120E-02 0.842526 0.827E-02 0.026454 0.208E-03 23.3141 + 9 -263.545113 0.109E-02 0.841449 0.734E-02 0.026375 0.200E-03 27.4746 + 12 -263.544657 0.855E-03 0.839747 0.591E-02 0.026269 0.154E-03 31.4233 + 13 -263.544230 0.898E-03 0.835848 0.673E-02 0.026233 0.146E-03 32.5481 + 14 -263.544468 0.865E-03 0.836442 0.625E-02 0.026301 0.152E-03 34.7735 + 15 -263.544648 0.823E-03 0.837403 0.576E-02 0.026332 0.147E-03 37.6764 + 18 -263.544060 0.766E-03 0.833857 0.534E-02 0.026225 0.136E-03 39.2918 + 19 -263.543798 0.765E-03 0.832030 0.534E-02 0.026188 0.130E-03 41.8411 + 20 -263.543700 0.732E-03 0.831647 0.508E-02 0.026166 0.126E-03 46.3856 + 23 -263.543061 0.766E-03 0.827833 0.504E-02 0.026060 0.134E-03 48.1979 + 25 -263.542952 0.746E-03 0.826307 0.506E-02 0.026067 0.126E-03 51.9002 + 27 -263.543026 0.694E-03 0.827320 0.479E-02 0.026064 0.116E-03 55.4243 + 28 -263.543089 0.672E-03 0.827786 0.464E-02 0.026076 0.113E-03 57.0115 + 29 -263.543258 0.670E-03 0.828998 0.464E-02 0.026101 0.112E-03 58.5299 + 30 -263.543323 0.651E-03 0.829415 0.450E-02 0.026109 0.108E-03 60.4812 + 32 -263.543429 0.645E-03 0.829858 0.430E-02 0.026133 0.113E-03 62.9298 + 33 -263.543546 0.636E-03 0.830739 0.426E-02 0.026150 0.111E-03 64.3975 + 34 -263.543495 0.619E-03 0.830280 0.416E-02 0.026146 0.108E-03 65.9365 + 35 -263.543589 0.608E-03 0.830689 0.406E-02 0.026168 0.107E-03 67.9264 + 36 -263.543504 0.595E-03 0.830083 0.389E-02 0.026157 0.106E-03 69.1059 + 37 -263.543433 0.583E-03 0.829514 0.383E-02 0.026148 0.103E-03 71.2322 + 40 -263.543381 0.552E-03 0.828328 0.368E-02 0.026163 0.992E-04 72.8195 + 41 -263.543301 0.544E-03 0.827779 0.363E-02 0.026153 0.972E-04 73.9035 + 42 -263.543282 0.531E-03 0.827570 0.355E-02 0.026150 0.949E-04 75.9760 + 43 -263.543165 0.532E-03 0.826598 0.360E-02 0.026135 0.938E-04 77.8024 + 44 -263.543214 0.522E-03 0.826481 0.352E-02 0.026157 0.941E-04 79.6154 + 45 -263.543356 0.515E-03 0.826986 0.345E-02 0.026193 0.938E-04 80.9402 + 47 -263.543319 0.493E-03 0.826702 0.331E-02 0.026189 0.900E-04 83.2208 + 48 -263.543340 0.483E-03 0.827012 0.325E-02 0.026186 0.882E-04 85.6029 + 51 -263.543522 0.465E-03 0.827993 0.310E-02 0.026222 0.838E-04 88.7963 + 52 -263.543362 0.483E-03 0.826922 0.323E-02 0.026197 0.858E-04 89.8765 + 55 -263.543341 0.473E-03 0.826551 0.318E-02 0.026201 0.829E-04 92.3129 + 59 -263.543556 0.475E-03 0.827704 0.315E-02 0.026242 0.836E-04 93.8411 + 60 -263.543534 0.467E-03 0.827745 0.309E-02 0.026234 0.826E-04 95.2636 + 62 -263.543513 0.452E-03 0.827611 0.300E-02 0.026231 0.802E-04 97.3914 + 63 -263.543562 0.448E-03 0.827947 0.297E-02 0.026238 0.792E-04 98.4531 + 67 -263.543498 0.435E-03 0.827198 0.288E-02 0.026237 0.765E-04 100.9066 + 71 -263.543545 0.417E-03 0.827716 0.275E-02 0.026239 0.736E-04 104.4736 + 74 -263.543558 0.396E-03 0.828137 0.263E-02 0.026229 0.690E-04 106.6616 + 75 -263.543576 0.391E-03 0.828232 0.260E-02 0.026232 0.681E-04 109.8503 + 79 -263.543793 0.401E-03 0.829509 0.263E-02 0.026273 0.701E-04 111.2577 + 80 -263.543765 0.397E-03 0.829301 0.261E-02 0.026269 0.693E-04 113.0236 + 81 -263.543762 0.392E-03 0.829395 0.258E-02 0.026265 0.685E-04 114.2614 + 84 -263.543832 0.381E-03 0.829974 0.251E-02 0.026276 0.665E-04 118.9494 + 86 -263.543977 0.371E-03 0.831074 0.247E-02 0.026293 0.639E-04 121.5530 + 91 -263.543963 0.359E-03 0.831165 0.237E-02 0.026285 0.623E-04 122.8234 + 92 -263.544034 0.362E-03 0.831584 0.239E-02 0.026298 0.630E-04 125.7784 + 100 -263.543926 0.344E-03 0.831037 0.226E-02 0.026278 0.595E-04 129.3128 + 103 -263.543815 0.342E-03 0.830423 0.223E-02 0.026256 0.593E-04 132.3400 + 109 -263.543892 0.323E-03 0.830753 0.208E-02 0.026273 0.567E-04 133.4620 + 111 -263.543875 0.317E-03 0.830693 0.205E-02 0.026270 0.557E-04 137.7865 + 117 -263.543911 0.308E-03 0.830970 0.200E-02 0.026273 0.539E-04 139.7425 + 121 -263.543913 0.299E-03 0.830926 0.193E-02 0.026276 0.523E-04 141.2088 + 122 -263.543854 0.302E-03 0.830527 0.196E-02 0.026267 0.527E-04 143.0012 + 124 -263.543864 0.294E-03 0.830474 0.191E-02 0.026273 0.513E-04 145.3261 + 126 -263.543881 0.290E-03 0.830630 0.190E-02 0.026275 0.505E-04 147.6542 + 128 -263.543942 0.289E-03 0.830902 0.188E-02 0.026287 0.505E-04 149.9896 + 131 -263.543944 0.284E-03 0.830911 0.185E-02 0.026288 0.496E-04 155.0975 + 132 -263.543943 0.282E-03 0.830813 0.184E-02 0.026290 0.493E-04 156.5011 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.626640917872738E-002 + ------- + +.. >>>>> [ RES MEM : 3.710217 GB ] [ VIRT MEM : 14.878666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.445834 s ] [ CPU TIME: 42931.450930 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.710217 GB ] [ VIRT MEM : 14.878666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 358.458847 s ] [ CPU TIME: 42933.118070 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8385127284997822 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39964559 +# PT2 -0.14423678 0.00025118 +# rPT2 -0.14054517 0.00024475 +# +# E+PT2 -263.54388237 0.00025118 +# E+rPT2 -263.54019075 0.00024475 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.173225889821882E-003 + E = -263.399645586187 + Variance = 0.830922299075074 +/- 1.633961507345134E-003 + PT norm = 0.162069149373739 +/- 1.358829851575353E-004 + PT2 = -0.144236784073730 +/- 2.511829342370534E-004 + rPT2 = -0.140545167203861 +/- 2.447541223122203E-004 + E+PT2 = -263.543882370261 +/- 2.511829342370534E-004 + E+rPT2 = -263.540190753391 +/- 2.447541223122203E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.50332435060 + Vee = 295.725211695362 + Vecp = 0.000000000000000E+000 + T = 263.108173795573 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1525 -263.58332199 + -0.1726 -263.57547393 + -0.2065 -263.57194903 + -0.2538 -263.57134231 + -0.3110 -263.56958280 + -0.3698 -263.56992005 + -0.4290 -263.56947932 + =========== =================== + +* Number of unique alpha determinants 120322 +* Number of unique beta determinants 120330 + +.. >>>>> [ RES MEM : 3.894047 GB ] [ VIRT MEM : 15.057560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 363.601983 s ] [ CPU TIME: 43448.633202 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.467685293406248 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3996455862 0.004173 0.276E-02 + 1 -263.4114851833 0.004403 0.289E-03 + 2 -263.4118527667 0.004557 0.313E-04 + 3 -263.4119375601 0.004722 0.618E-05 + 4 -263.4119541073 0.004796 0.978E-06 + 5 -263.4119566799 0.004820 0.154E-06 + 6 -263.4119570627 0.004835 0.246E-07 + 7 -263.4119571268 0.004844 0.417E-08 + 8 -263.4119571382 0.004847 0.632E-09 + 9 -263.4119571399 0.004849 0.854E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.289383 GB ] [ VIRT MEM : 16.916691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.695148 s ] [ CPU TIME: 46479.494184 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.019817 GB ] [ VIRT MEM : 15.197929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 389.804548 s ] [ CPU TIME: 46493.498081 s ] <<<<< .. + +* Energy of state 1 -263.4119571399186 +* S^2 of state 1 0.4848555883664772E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.811729 GB ] [ VIRT MEM : 14.977337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.765729 s ] [ CPU TIME: 46654.717596 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.794144 GB ] [ VIRT MEM : 14.943233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.180805 s ] [ CPU TIME: 46707.847901 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4119571399186 + +.. >>>>> [ RES MEM : 3.969334 GB ] [ VIRT MEM : 15.132526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.632266 s ] [ CPU TIME: 46765.636040 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.969334 GB ] [ VIRT MEM : 15.132526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.650060 s ] [ CPU TIME: 46767.913021 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* Number of tasks 1742895 +* Number of fragmented tasks 30380 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199159167707 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.548377 0.131E-02 0.811591 0.895E-02 0.023967 0.281E-03 49.9361 + 4 -263.549039 0.114E-02 0.811970 0.580E-02 0.024199 0.316E-03 61.2563 + 5 -263.549613 0.106E-02 0.817699 0.753E-02 0.024219 0.240E-03 75.0989 + 6 -263.549617 0.850E-03 0.817606 0.607E-02 0.024219 0.193E-03 83.5430 + 7 -263.548727 0.122E-02 0.811543 0.845E-02 0.024078 0.221E-03 94.8981 + 8 -263.547425 0.171E-02 0.805200 0.981E-02 0.023818 0.330E-03 106.3969 + 9 -263.547476 0.150E-02 0.804577 0.863E-02 0.023854 0.292E-03 119.0497 + 10 -263.546790 0.151E-02 0.799230 0.946E-02 0.023771 0.274E-03 124.3483 + 11 -263.546002 0.156E-02 0.794624 0.947E-02 0.023636 0.283E-03 129.0934 + 12 -263.545799 0.144E-02 0.793850 0.866E-02 0.023590 0.262E-03 140.3199 + 13 -263.545265 0.143E-02 0.790002 0.887E-02 0.023517 0.251E-03 147.3815 + 14 -263.545657 0.138E-02 0.792830 0.869E-02 0.023570 0.239E-03 158.1933 + 15 -263.545842 0.130E-02 0.793450 0.808E-02 0.023613 0.228E-03 166.2587 + 16 -263.546052 0.123E-02 0.794491 0.762E-02 0.023657 0.217E-03 168.5271 + 17 -263.546033 0.116E-02 0.794338 0.715E-02 0.023653 0.204E-03 172.5865 + 18 -263.546174 0.110E-02 0.795503 0.684E-02 0.023668 0.193E-03 180.8557 + 19 -263.546320 0.105E-02 0.795845 0.647E-02 0.023705 0.186E-03 191.2045 + 20 -263.546276 0.986E-03 0.795934 0.607E-02 0.023692 0.176E-03 202.7956 + 22 -263.545886 0.937E-03 0.793750 0.573E-02 0.023619 0.168E-03 210.6198 + 23 -263.545860 0.895E-03 0.793685 0.547E-02 0.023610 0.161E-03 214.8505 + 24 -263.545929 0.859E-03 0.793840 0.524E-02 0.023629 0.155E-03 222.9811 + 25 -263.545987 0.827E-03 0.794124 0.505E-02 0.023638 0.148E-03 229.5718 + 27 -263.546045 0.771E-03 0.793748 0.468E-02 0.023671 0.141E-03 239.0494 + 28 -263.545907 0.755E-03 0.792813 0.461E-02 0.023650 0.137E-03 248.0103 + 29 -263.545965 0.731E-03 0.793137 0.446E-02 0.023663 0.133E-03 258.7134 + 30 -263.546064 0.714E-03 0.793713 0.435E-02 0.023681 0.130E-03 267.2246 + 31 -263.546101 0.691E-03 0.793916 0.421E-02 0.023687 0.126E-03 270.9478 + 32 -263.546029 0.673E-03 0.793766 0.408E-02 0.023667 0.124E-03 280.3634 + 33 -263.545840 0.680E-03 0.792641 0.411E-02 0.023635 0.124E-03 285.3218 + 34 -263.545779 0.662E-03 0.792262 0.400E-02 0.023623 0.121E-03 294.7259 + 35 -263.545839 0.643E-03 0.792611 0.391E-02 0.023635 0.117E-03 299.8860 + 36 -263.545954 0.636E-03 0.793325 0.386E-02 0.023655 0.115E-03 306.6300 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0.360E-02 0.023718 0.954E-04 381.3347 + 52 -263.546447 0.548E-03 0.796886 0.353E-02 0.023723 0.937E-04 386.1013 + 54 -263.546451 0.532E-03 0.796880 0.346E-02 0.023727 0.899E-04 391.7256 + 55 -263.546372 0.529E-03 0.796456 0.343E-02 0.023712 0.895E-04 395.2358 + 56 -263.546327 0.521E-03 0.796269 0.337E-02 0.023702 0.885E-04 396.6276 + 58 -263.546281 0.508E-03 0.795866 0.329E-02 0.023699 0.860E-04 402.6230 + 59 -263.546172 0.511E-03 0.795219 0.330E-02 0.023680 0.866E-04 404.2405 + 60 -263.546268 0.512E-03 0.795627 0.327E-02 0.023701 0.878E-04 406.0030 + 61 -263.546089 0.534E-03 0.794501 0.340E-02 0.023672 0.913E-04 412.2577 + 62 -263.546017 0.530E-03 0.794013 0.338E-02 0.023660 0.906E-04 413.4497 + 63 -263.546216 0.548E-03 0.795141 0.345E-02 0.023697 0.942E-04 419.9942 + 64 -263.546275 0.543E-03 0.795438 0.341E-02 0.023708 0.934E-04 421.2395 + 67 -263.546214 0.521E-03 0.795062 0.328E-02 0.023696 0.895E-04 425.0430 + 68 -263.546224 0.513E-03 0.795081 0.323E-02 0.023698 0.882E-04 429.9289 + 69 -263.546280 0.509E-03 0.795513 0.321E-02 0.023705 0.871E-04 432.1828 + 70 -263.546247 0.502E-03 0.795128 0.319E-02 0.023704 0.859E-04 433.7619 + 71 -263.546060 0.520E-03 0.794045 0.330E-02 0.023670 0.882E-04 440.8565 + 73 -263.546036 0.509E-03 0.793653 0.323E-02 0.023673 0.866E-04 442.7570 + 74 -263.546019 0.502E-03 0.793500 0.319E-02 0.023672 0.854E-04 449.5372 + 75 -263.545937 0.503E-03 0.793022 0.318E-02 0.023658 0.854E-04 451.8811 + 76 -263.546004 0.500E-03 0.793474 0.317E-02 0.023668 0.848E-04 454.4829 + 77 -263.545993 0.494E-03 0.793336 0.314E-02 0.023668 0.837E-04 460.2106 + 78 -263.546000 0.488E-03 0.793438 0.310E-02 0.023667 0.826E-04 465.3160 + 80 -263.546071 0.478E-03 0.793882 0.304E-02 0.023678 0.810E-04 472.2167 + 81 -263.546045 0.473E-03 0.793798 0.300E-02 0.023672 0.802E-04 476.4918 + 82 -263.546093 0.470E-03 0.794186 0.299E-02 0.023677 0.794E-04 478.0356 + 84 -263.545995 0.464E-03 0.793256 0.300E-02 0.023671 0.773E-04 482.9243 + 85 -263.546007 0.459E-03 0.793317 0.296E-02 0.023674 0.764E-04 485.4063 + 86 -263.546070 0.458E-03 0.793649 0.295E-02 0.023687 0.766E-04 490.2927 + 87 -263.546177 0.465E-03 0.794263 0.298E-02 0.023706 0.783E-04 491.7997 + 89 -263.546255 0.454E-03 0.794872 0.293E-02 0.023717 0.757E-04 498.0972 + 90 -263.546282 0.450E-03 0.795224 0.292E-02 0.023716 0.749E-04 499.4400 + 91 -263.546255 0.446E-03 0.795002 0.290E-02 0.023713 0.741E-04 506.1508 + 92 -263.546261 0.441E-03 0.794907 0.287E-02 0.023717 0.734E-04 507.4110 + 93 -263.546239 0.437E-03 0.794807 0.284E-02 0.023713 0.727E-04 509.5556 + 95 -263.546225 0.435E-03 0.794722 0.281E-02 0.023710 0.727E-04 513.8275 + 97 -263.546306 0.441E-03 0.794992 0.283E-02 0.023729 0.742E-04 519.6951 + 98 -263.546281 0.437E-03 0.794808 0.281E-02 0.023726 0.735E-04 523.3786 + 101 -263.546155 0.430E-03 0.794088 0.276E-02 0.023704 0.724E-04 526.4007 + 103 -263.546079 0.423E-03 0.793639 0.271E-02 0.023693 0.710E-04 531.8535 + 104 -263.546078 0.419E-03 0.793502 0.269E-02 0.023696 0.704E-04 536.1857 + 105 -263.546060 0.415E-03 0.793458 0.266E-02 0.023691 0.699E-04 541.6986 + 107 -263.546059 0.409E-03 0.793414 0.262E-02 0.023693 0.691E-04 543.6160 + 109 -263.546045 0.405E-03 0.793423 0.259E-02 0.023689 0.682E-04 546.3782 + 110 -263.546002 0.403E-03 0.793120 0.259E-02 0.023683 0.679E-04 548.2088 + 111 -263.546006 0.400E-03 0.793093 0.256E-02 0.023685 0.673E-04 554.4829 + 113 -263.545922 0.397E-03 0.792578 0.254E-02 0.023671 0.669E-04 556.8040 + 114 -263.545894 0.395E-03 0.792332 0.253E-02 0.023668 0.664E-04 561.2494 + 117 -263.545979 0.389E-03 0.792824 0.249E-02 0.023683 0.659E-04 564.4563 + 118 -263.545928 0.389E-03 0.792445 0.249E-02 0.023676 0.658E-04 566.4552 + 119 -263.545930 0.385E-03 0.792409 0.247E-02 0.023677 0.652E-04 570.9524 + 120 -263.545928 0.382E-03 0.792358 0.245E-02 0.023678 0.647E-04 574.5227 + 122 -263.545863 0.379E-03 0.791971 0.243E-02 0.023667 0.642E-04 575.9726 + 123 -263.545908 0.379E-03 0.792271 0.243E-02 0.023674 0.640E-04 581.4241 + 124 -263.545950 0.378E-03 0.792550 0.243E-02 0.023680 0.638E-04 589.8186 + 126 -263.546036 0.377E-03 0.793005 0.241E-02 0.023696 0.638E-04 594.6596 + 127 -263.546020 0.374E-03 0.792829 0.240E-02 0.023695 0.633E-04 595.7232 + 128 -263.545968 0.367E-03 0.792392 0.235E-02 0.023691 0.621E-04 601.5315 + 131 -263.545956 0.364E-03 0.792175 0.234E-02 0.023693 0.614E-04 606.5157 + 133 -263.545944 0.359E-03 0.792000 0.231E-02 0.023693 0.606E-04 611.0068 + 134 -263.545939 0.356E-03 0.791961 0.229E-02 0.023692 0.602E-04 615.0215 + 137 -263.545885 0.346E-03 0.791739 0.224E-02 0.023681 0.580E-04 620.5500 + 138 -263.545928 0.346E-03 0.791976 0.224E-02 0.023689 0.582E-04 623.9603 + 139 -263.545948 0.344E-03 0.792071 0.222E-02 0.023692 0.579E-04 627.1984 + 141 -263.545936 0.339E-03 0.791891 0.220E-02 0.023693 0.571E-04 628.4517 + 142 -263.545922 0.337E-03 0.791749 0.219E-02 0.023692 0.567E-04 631.5418 + 143 -263.545928 0.335E-03 0.791828 0.217E-02 0.023692 0.563E-04 634.3830 + 144 -263.545955 0.333E-03 0.792018 0.217E-02 0.023696 0.560E-04 635.7043 + 146 -263.545939 0.332E-03 0.791834 0.216E-02 0.023696 0.560E-04 640.5124 + 147 -263.545938 0.330E-03 0.791853 0.214E-02 0.023696 0.556E-04 644.2247 + 149 -263.545882 0.324E-03 0.791510 0.207E-02 0.023686 0.551E-04 647.9778 + 150 -263.545881 0.322E-03 0.791520 0.206E-02 0.023685 0.547E-04 649.8759 + 152 -263.545818 0.321E-03 0.791143 0.205E-02 0.023675 0.545E-04 655.7084 + 153 -263.545806 0.319E-03 0.791089 0.204E-02 0.023672 0.542E-04 659.2110 + 154 -263.545786 0.317E-03 0.790973 0.203E-02 0.023668 0.540E-04 661.3364 + 155 -263.545796 0.315E-03 0.791056 0.201E-02 0.023669 0.536E-04 663.8029 + 156 -263.545778 0.314E-03 0.790998 0.200E-02 0.023665 0.535E-04 665.9400 + 157 -263.545809 0.313E-03 0.791227 0.200E-02 0.023669 0.533E-04 668.6774 + 158 -263.545827 0.312E-03 0.791417 0.200E-02 0.023670 0.530E-04 672.1293 + 159 -263.545818 0.310E-03 0.791336 0.199E-02 0.023669 0.527E-04 675.8272 + 162 -263.545712 0.307E-03 0.790615 0.197E-02 0.023654 0.521E-04 678.4084 + 163 -263.545724 0.305E-03 0.790690 0.196E-02 0.023656 0.518E-04 681.6245 + 165 -263.545698 0.302E-03 0.790511 0.194E-02 0.023652 0.513E-04 685.2699 + 166 -263.545741 0.303E-03 0.790851 0.196E-02 0.023657 0.513E-04 687.1740 + 168 -263.545677 0.303E-03 0.790434 0.196E-02 0.023647 0.512E-04 690.7617 + 169 -263.545646 0.303E-03 0.790230 0.196E-02 0.023642 0.511E-04 692.4788 + 170 -263.545681 0.303E-03 0.790394 0.195E-02 0.023649 0.513E-04 695.0557 + 171 -263.545691 0.302E-03 0.790463 0.194E-02 0.023651 0.511E-04 699.3530 + 173 -263.545740 0.300E-03 0.790715 0.193E-02 0.023661 0.506E-04 703.1810 + 175 -263.545665 0.301E-03 0.790239 0.194E-02 0.023649 0.507E-04 707.7583 + 176 -263.545653 0.300E-03 0.790153 0.193E-02 0.023647 0.505E-04 710.0598 + 177 -263.545624 0.299E-03 0.789954 0.193E-02 0.023642 0.503E-04 712.6481 + 179 -263.545690 0.300E-03 0.790378 0.193E-02 0.023653 0.503E-04 713.8022 + 180 -263.545719 0.299E-03 0.790571 0.193E-02 0.023657 0.502E-04 716.3403 + 181 -263.545679 0.300E-03 0.790336 0.193E-02 0.023650 0.504E-04 718.4791 + 182 -263.545670 0.299E-03 0.790207 0.193E-02 0.023650 0.501E-04 722.1034 + 185 -263.545704 0.297E-03 0.790416 0.191E-02 0.023656 0.499E-04 723.8545 + 186 -263.545694 0.295E-03 0.790366 0.190E-02 0.023654 0.496E-04 725.7682 + 188 -263.545676 0.293E-03 0.790232 0.189E-02 0.023651 0.493E-04 731.0482 + 190 -263.545608 0.294E-03 0.789839 0.189E-02 0.023640 0.495E-04 733.0202 + 191 -263.545641 0.294E-03 0.790027 0.189E-02 0.023646 0.496E-04 735.0855 + 192 -263.545622 0.293E-03 0.789891 0.188E-02 0.023643 0.494E-04 737.7069 + 193 -263.545614 0.292E-03 0.789850 0.188E-02 0.023641 0.491E-04 739.8753 + 194 -263.545579 0.292E-03 0.789637 0.188E-02 0.023635 0.492E-04 742.4613 + 195 -263.545558 0.292E-03 0.789499 0.187E-02 0.023632 0.491E-04 746.1132 + 196 -263.545574 0.287E-03 0.789584 0.184E-02 0.023635 0.484E-04 751.9984 + 201 -263.545546 0.280E-03 0.789450 0.180E-02 0.023630 0.473E-04 753.4100 + 203 -263.545498 0.280E-03 0.789181 0.179E-02 0.023621 0.472E-04 758.6705 + 206 -263.545539 0.268E-03 0.789384 0.171E-02 0.023629 0.457E-04 762.7949 + 210 -263.545607 0.269E-03 0.789899 0.172E-02 0.023638 0.457E-04 765.7221 + 213 -263.545652 0.267E-03 0.790147 0.171E-02 0.023646 0.454E-04 768.3496 + 214 -263.545663 0.266E-03 0.790204 0.170E-02 0.023649 0.453E-04 771.0249 + 216 -263.545689 0.259E-03 0.790401 0.166E-02 0.023651 0.441E-04 772.9852 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.365342748847731E-002 + ------- + +.. >>>>> [ RES MEM : 5.183449 GB ] [ VIRT MEM : 16.456669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1178.836161 s ] [ CPU TIME: 145786.498007 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.154140 GB ] [ VIRT MEM : 16.424438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1178.888465 s ] [ CPU TIME: 145793.192820 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8502815448431327 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41195714 +# PT2 -0.13375758 0.00025637 +# rPT2 -0.13066687 0.00025045 +# +# E+PT2 -263.54571472 0.00025637 +# E+rPT2 -263.54262401 0.00025045 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.848555883664772E-003 + E = -263.411957139919 + Variance = 0.790622042766633 +/- 1.641299631344136E-003 + PT norm = 0.153796708314831 +/- 1.415288960762939E-004 + PT2 = -0.133757584601935 +/- 2.563690906682479E-004 + rPT2 = -0.130666865376603 +/- 2.504452032141843E-004 + E+PT2 = -263.545714724521 +/- 2.563690906682479E-004 + E+rPT2 = -263.542624005295 +/- 2.504452032141843E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.51420838742 + Vee = 295.698126808024 + Vecp = 0.000000000000000E+000 + T = 263.133831165995 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1405 -263.57481025 + -0.1525 -263.57938042 + -0.1726 -263.57603891 + -0.2065 -263.57297991 + -0.2538 -263.57205477 + -0.3110 -263.57033409 + -0.3698 -263.57045292 + =========== =================== + +* Number of unique alpha determinants 194660 +* Number of unique beta determinants 194665 + +.. >>>>> [ RES MEM : 4.050789 GB ] [ VIRT MEM : 15.627514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1186.753368 s ] [ CPU TIME: 146718.051875 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.693802304565907 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4119571399 0.004849 0.242E-02 + 1 -263.4229197249 0.005418 0.144E-03 + 2 -263.4231532070 0.005461 0.169E-04 + 3 -263.4231985504 0.005574 0.380E-05 + 4 -263.4232086569 0.005622 0.716E-06 + 5 -263.4232105652 0.005630 0.127E-06 + 6 -263.4232108884 0.005634 0.203E-07 + 7 -263.4232109473 0.005638 0.419E-08 + 8 -263.4232109582 0.005640 0.721E-09 + 9 -263.4232109603 0.005642 0.111E-09 + 10 -263.4232109606 0.005642 0.154E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.826855 GB ] [ VIRT MEM : 19.186749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1244.374046 s ] [ CPU TIME: 153124.653123 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.092434 GB ] [ VIRT MEM : 15.663296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1244.614865 s ] [ CPU TIME: 153144.621337 s ] <<<<< .. + +* Energy of state 1 -263.4232109605939 +* S^2 of state 1 0.5642079418215153E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.861588 GB ] [ VIRT MEM : 15.426926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1259.226932 s ] [ CPU TIME: 153337.180011 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.973248 GB ] [ VIRT MEM : 15.537407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1260.230914 s ] [ CPU TIME: 153446.858052 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4232109605939 + +.. >>>>> [ RES MEM : 4.362225 GB ] [ VIRT MEM : 15.963032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1261.027722 s ] [ CPU TIME: 153548.853538 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.381863 GB ] [ VIRT MEM : 15.984520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1261.065700 s ] [ CPU TIME: 153553.713958 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 +* Number of tasks 3355062 +* Number of fragmented tasks 32030 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359922509640 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.545918 0.139E-03 0.742568 0.474E-02 0.021134 0.108E-03 148.1262 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.113403029565783E-002 + ------- + +.. >>>>> [ RES MEM : 4.615494 GB ] [ VIRT MEM : 16.017250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1429.582680 s ] [ CPU TIME: 173958.438719 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.498348 GB ] [ VIRT MEM : 15.892239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1429.658263 s ] [ CPU TIME: 173968.113167 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8624307244359638 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42321096 +# PT2 -0.12270707 0.00013941 +# rPT2 -0.12016744 0.00013652 +# +# E+PT2 -263.54591803 0.00013941 +# E+rPT2 -263.54337840 0.00013652 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.642079418215153E-003 + E = -263.423210960594 + Variance = 0.742568293329416 +/- 4.737724703326334E-003 + PT norm = 0.145375480379801 +/- 3.704406593378093E-004 + PT2 = -0.122707066715770 +/- 1.394074226457970E-004 + rPT2 = -0.120167444307229 +/- 1.365221591972928E-004 + E+PT2 = -263.545918027310 +/- 1.394074226457970E-004 + E+rPT2 = -263.543378404901 +/- 1.365221591972928E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.52860092010 + Vee = 295.675830182276 + Vecp = 0.000000000000000E+000 + T = 263.159266503745 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1307 -263.55201262 + -0.1405 -263.56235650 + -0.1525 -263.57012262 + -0.1726 -263.57191429 + -0.2065 -263.57136094 + -0.2538 -263.57121071 + -0.3110 -263.56997684 + =========== =================== + +* Number of unique alpha determinants 358657 +* Number of unique beta determinants 347641 + +.. >>>>> [ RES MEM : 5.438416 GB ] [ VIRT MEM : 17.665714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.752902 s ] [ CPU TIME: 176480.126946 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.226460494101048 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4232109606 0.005642 0.165E-02 + 1 -263.4310556882 0.005266 0.214E-03 + 2 -263.4313683870 0.005361 0.295E-04 + 3 -263.4314528103 0.005506 0.681E-05 + 4 -263.4314726349 0.005520 0.127E-05 + 5 -263.4314761435 0.005537 0.206E-06 + 6 -263.4314767621 0.005549 0.395E-07 + 7 -263.4314768807 0.005557 0.819E-08 + 8 -263.4314769047 0.005562 0.183E-08 + 9 -263.4314769099 0.005564 0.388E-09 + 10 -263.4314769110 0.005566 0.747E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.236328 GB ] [ VIRT MEM : 25.053982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1620.894862 s ] [ CPU TIME: 194988.308498 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.767532 GB ] [ VIRT MEM : 18.007092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1621.371829 s ] [ CPU TIME: 195004.374783 s ] <<<<< .. + +* Energy of state 1 -263.4314769110470 +* S^2 of state 1 0.5565846017996595E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.751934 GB ] [ VIRT MEM : 18.007092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1651.823749 s ] [ CPU TIME: 195310.593733 s ] <<<<< .. + +* Number of generators 5242866 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.471466 GB ] [ VIRT MEM : 17.081539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1653.329699 s ] [ CPU TIME: 195443.075366 s ] <<<<< .. + +* Number of selectors 5242866 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4314769110470 + +.. >>>>> [ RES MEM : 6.175873 GB ] [ VIRT MEM : 17.835285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1655.282173 s ] [ CPU TIME: 195686.674071 s ] <<<<< .. + +* Number of generators 5242866 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.176983 GB ] [ VIRT MEM : 17.835285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1655.356030 s ] [ CPU TIME: 195690.328905 s ] <<<<< .. + +* Number of selectors 5242866 +* pt2_n_tasks_max 525 +* Number of tasks 6531841 +* Number of fragmented tasks 35104 +* Number of threads for PT2 128 +* Memory (Gb) 58.56299997054040 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.545841 0.946E-03 0.701015 0.631E-02 0.019432 0.184E-03 430.8986 + 4 -263.546448 0.931E-03 0.704996 0.606E-02 0.019525 0.169E-03 530.2953 + 5 -263.546227 0.743E-03 0.702570 0.527E-02 0.019514 0.128E-03 631.2759 + 6 -263.547520 0.149E-02 0.711750 0.106E-01 0.019690 0.213E-03 729.0465 + 7 -263.546830 0.149E-02 0.706971 0.103E-01 0.019591 0.219E-03 822.8175 + 8 -263.547522 0.147E-02 0.712453 0.106E-01 0.019679 0.210E-03 923.9790 + 9 -263.547697 0.130E-02 0.712978 0.928E-02 0.019725 0.190E-03 1018.8892 + 10 -263.547558 0.112E-02 0.712212 0.816E-02 0.019692 0.160E-03 1052.7500 + 11 -263.547223 0.107E-02 0.709559 0.785E-02 0.019657 0.149E-03 1088.8224 + 12 -263.546752 0.108E-02 0.707490 0.746E-02 0.019558 0.169E-03 1176.9292 + 13 -263.547091 0.105E-02 0.710150 0.737E-02 0.019600 0.161E-03 1241.1169 + 14 -263.546851 0.100E-02 0.707734 0.724E-02 0.019582 0.150E-03 1331.6314 + 15 -263.547138 0.973E-03 0.709305 0.687E-02 0.019632 0.148E-03 1409.7764 + 16 -263.547566 0.101E-02 0.711015 0.665E-02 0.019727 0.169E-03 1414.6012 + 17 -263.547184 0.102E-02 0.708803 0.663E-02 0.019659 0.173E-03 1453.1210 + 18 -263.547001 0.981E-03 0.707610 0.636E-02 0.019629 0.166E-03 1523.3921 + 19 -263.547028 0.941E-03 0.707987 0.599E-02 0.019632 0.163E-03 1618.0908 + 20 -263.547199 0.909E-03 0.708652 0.572E-02 0.019672 0.159E-03 1703.6377 + 21 -263.547499 0.916E-03 0.710359 0.570E-02 0.019728 0.162E-03 1712.0281 + 22 -263.547801 0.925E-03 0.712843 0.599E-02 0.019761 0.158E-03 1775.7223 + 23 -263.547896 0.888E-03 0.714080 0.585E-02 0.019767 0.151E-03 1804.9234 + 24 -263.547796 0.841E-03 0.713171 0.558E-02 0.019758 0.142E-03 1880.8496 + 25 -263.547778 0.807E-03 0.713014 0.535E-02 0.019754 0.136E-03 1915.5786 + 26 -263.548072 0.830E-03 0.714848 0.546E-02 0.019801 0.139E-03 1927.0539 + 27 -263.547886 0.820E-03 0.713891 0.534E-02 0.019764 0.139E-03 2020.0529 + 28 -263.548052 0.808E-03 0.715025 0.527E-02 0.019788 0.136E-03 2096.3629 + 29 -263.547729 0.850E-03 0.713168 0.541E-02 0.019729 0.146E-03 2165.6858 + 30 -263.547828 0.827E-03 0.713511 0.523E-02 0.019754 0.143E-03 2242.6641 + 31 -263.547895 0.802E-03 0.714181 0.511E-02 0.019756 0.139E-03 2275.6167 + 32 -263.547950 0.778E-03 0.714780 0.498E-02 0.019759 0.134E-03 2351.9601 + 33 -263.547918 0.755E-03 0.714808 0.482E-02 0.019747 0.131E-03 2394.1337 + 34 -263.547982 0.743E-03 0.714833 0.469E-02 0.019772 0.131E-03 2474.6230 + 35 -263.548187 0.750E-03 0.716161 0.474E-02 0.019803 0.131E-03 2518.7325 + 36 -263.548375 0.753E-03 0.717103 0.470E-02 0.019841 0.133E-03 2560.1644 + 37 -263.548369 0.732E-03 0.717322 0.458E-02 0.019833 0.129E-03 2591.3855 + 38 -263.548494 0.724E-03 0.718194 0.454E-02 0.019852 0.127E-03 2606.5405 + 39 -263.548553 0.705E-03 0.718402 0.443E-02 0.019867 0.123E-03 2643.5778 + 40 -263.548535 0.687E-03 0.718219 0.432E-02 0.019866 0.120E-03 2671.4353 + 41 -263.548553 0.670E-03 0.718540 0.423E-02 0.019862 0.117E-03 2740.7358 + 42 -263.548407 0.670E-03 0.717586 0.423E-02 0.019841 0.116E-03 2806.2171 + 43 -263.548270 0.669E-03 0.716816 0.421E-02 0.019817 0.116E-03 2885.1247 + 44 -263.548442 0.676E-03 0.717975 0.427E-02 0.019843 0.116E-03 2891.0597 + 45 -263.548461 0.658E-03 0.718425 0.421E-02 0.019837 0.114E-03 2919.2354 + 46 -263.548514 0.646E-03 0.718676 0.412E-02 0.019848 0.112E-03 2934.1377 + 47 -263.548346 0.654E-03 0.717628 0.417E-02 0.019820 0.113E-03 3005.1579 + 48 -263.548273 0.644E-03 0.717021 0.413E-02 0.019812 0.111E-03 3032.0713 + 49 -263.548210 0.642E-03 0.716747 0.410E-02 0.019798 0.110E-03 3051.4860 + 50 -263.548072 0.644E-03 0.715953 0.410E-02 0.019774 0.111E-03 3113.3658 + 51 -263.548012 0.634E-03 0.715325 0.406E-02 0.019769 0.109E-03 3156.3729 + 52 -263.548145 0.636E-03 0.716131 0.407E-02 0.019792 0.109E-03 3180.1551 + 53 -263.548008 0.635E-03 0.715305 0.403E-02 0.019768 0.109E-03 3192.6911 + 54 -263.548108 0.631E-03 0.716150 0.404E-02 0.019778 0.107E-03 3229.7342 + 55 -263.548074 0.620E-03 0.716083 0.397E-02 0.019768 0.106E-03 3263.3811 + 56 -263.547905 0.632E-03 0.714971 0.405E-02 0.019741 0.107E-03 3277.2235 + 57 -263.547955 0.623E-03 0.715243 0.399E-02 0.019749 0.106E-03 3289.7318 + 58 -263.547874 0.617E-03 0.714693 0.396E-02 0.019737 0.105E-03 3333.8610 + 59 -263.547816 0.609E-03 0.714464 0.390E-02 0.019723 0.104E-03 3338.3469 + 60 -263.547870 0.602E-03 0.714716 0.384E-02 0.019735 0.103E-03 3364.4451 + 61 -263.547809 0.605E-03 0.713927 0.392E-02 0.019737 0.102E-03 3394.2247 + 62 -263.547847 0.597E-03 0.714225 0.387E-02 0.019742 0.100E-03 3412.7538 + 63 -263.547822 0.588E-03 0.714128 0.381E-02 0.019737 0.989E-04 3464.7330 + 64 -263.547822 0.579E-03 0.714174 0.375E-02 0.019736 0.973E-04 3469.6314 + 65 -263.547874 0.572E-03 0.714430 0.370E-02 0.019746 0.964E-04 3491.7896 + 67 -263.547946 0.557E-03 0.714775 0.360E-02 0.019761 0.940E-04 3510.6293 + 68 -263.547930 0.549E-03 0.714650 0.355E-02 0.019758 0.927E-04 3533.1365 + 69 -263.547870 0.544E-03 0.714311 0.351E-02 0.019748 0.919E-04 3565.6434 + 70 -263.547921 0.539E-03 0.714574 0.347E-02 0.019758 0.912E-04 3578.6328 + 71 -263.547852 0.536E-03 0.714110 0.345E-02 0.019749 0.903E-04 3629.4848 + 72 -263.547770 0.533E-03 0.713584 0.343E-02 0.019736 0.900E-04 3641.3208 + 73 -263.547947 0.555E-03 0.714553 0.352E-02 0.019768 0.945E-04 3665.4640 + 74 -263.547999 0.550E-03 0.715103 0.352E-02 0.019770 0.932E-04 3722.1656 + 75 -263.547961 0.544E-03 0.714938 0.347E-02 0.019762 0.924E-04 3733.3230 + 76 -263.548091 0.552E-03 0.715873 0.355E-02 0.019779 0.928E-04 3756.0273 + 77 -263.548252 0.569E-03 0.716706 0.361E-02 0.019810 0.967E-04 3800.8882 + 78 -263.548308 0.564E-03 0.716815 0.356E-02 0.019826 0.968E-04 3843.2411 + 79 -263.548293 0.557E-03 0.716844 0.352E-02 0.019820 0.958E-04 3851.1301 + 80 -263.548274 0.550E-03 0.716837 0.347E-02 0.019814 0.948E-04 3901.6504 + 81 -263.548372 0.552E-03 0.717113 0.344E-02 0.019840 0.973E-04 3908.1163 + 82 -263.548340 0.547E-03 0.716936 0.340E-02 0.019834 0.963E-04 3940.0219 + 83 -263.548306 0.540E-03 0.716563 0.338E-02 0.019834 0.947E-04 3947.8395 + 84 -263.548208 0.543E-03 0.715954 0.339E-02 0.019817 0.951E-04 3985.2247 + 85 -263.548231 0.537E-03 0.716086 0.336E-02 0.019820 0.940E-04 3995.0085 + 86 -263.548152 0.536E-03 0.715617 0.335E-02 0.019808 0.937E-04 4044.7952 + 87 -263.548175 0.531E-03 0.715871 0.332E-02 0.019808 0.927E-04 4090.2974 + 88 -263.548181 0.524E-03 0.715791 0.328E-02 0.019812 0.917E-04 4093.9519 + 89 -263.548176 0.519E-03 0.715608 0.325E-02 0.019815 0.907E-04 4105.7975 + 90 -263.548143 0.514E-03 0.715351 0.323E-02 0.019810 0.898E-04 4118.2858 + 91 -263.548178 0.509E-03 0.715526 0.319E-02 0.019817 0.890E-04 4178.1601 + 92 -263.548253 0.509E-03 0.716008 0.320E-02 0.019829 0.888E-04 4198.9940 + 93 -263.548302 0.506E-03 0.716323 0.318E-02 0.019836 0.882E-04 4216.1142 + 94 -263.548357 0.509E-03 0.716569 0.317E-02 0.019848 0.885E-04 4230.8262 + 95 -263.548362 0.503E-03 0.716515 0.314E-02 0.019851 0.876E-04 4239.7473 + 96 -263.548302 0.502E-03 0.716195 0.312E-02 0.019839 0.875E-04 4276.3228 + 97 -263.548287 0.497E-03 0.716221 0.309E-02 0.019834 0.867E-04 4324.0131 + 98 -263.548279 0.492E-03 0.716166 0.306E-02 0.019833 0.858E-04 4334.9592 + 99 -263.548217 0.491E-03 0.715843 0.305E-02 0.019821 0.858E-04 4339.6194 + 100 -263.548231 0.486E-03 0.715902 0.302E-02 0.019824 0.850E-04 4352.7674 + 101 -263.548248 0.481E-03 0.715910 0.299E-02 0.019830 0.843E-04 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0.437E-04 6972.1907 + 324 -263.548366 0.247E-03 0.717370 0.152E-02 0.019829 0.436E-04 6976.2741 + 325 -263.548377 0.247E-03 0.717447 0.151E-02 0.019831 0.435E-04 6984.7620 + 327 -263.548376 0.246E-03 0.717444 0.151E-02 0.019830 0.432E-04 6990.2766 + 328 -263.548432 0.245E-03 0.717887 0.151E-02 0.019837 0.429E-04 7000.3443 + 329 -263.548437 0.244E-03 0.717911 0.151E-02 0.019838 0.428E-04 7013.0312 + 331 -263.548462 0.243E-03 0.718019 0.150E-02 0.019844 0.427E-04 7019.3054 + 332 -263.548446 0.243E-03 0.717900 0.150E-02 0.019841 0.427E-04 7028.6953 + 333 -263.548443 0.243E-03 0.717905 0.150E-02 0.019841 0.425E-04 7033.8512 + 335 -263.548457 0.242E-03 0.718024 0.149E-02 0.019842 0.423E-04 7042.6460 + 337 -263.548459 0.242E-03 0.718048 0.149E-02 0.019842 0.423E-04 7047.0702 + 339 -263.548463 0.240E-03 0.718122 0.149E-02 0.019841 0.421E-04 7048.3353 + 340 -263.548460 0.240E-03 0.718136 0.148E-02 0.019840 0.420E-04 7067.2483 + 342 -263.548448 0.238E-03 0.718109 0.147E-02 0.019837 0.418E-04 7071.5807 + 343 -263.548479 0.240E-03 0.718268 0.148E-02 0.019843 0.421E-04 7075.1422 + 344 -263.548469 0.239E-03 0.718199 0.147E-02 0.019841 0.421E-04 7092.6723 + 346 -263.548499 0.239E-03 0.718397 0.147E-02 0.019846 0.420E-04 7097.2615 + 347 -263.548499 0.238E-03 0.718423 0.147E-02 0.019845 0.418E-04 7103.9026 + 349 -263.548509 0.236E-03 0.718504 0.145E-02 0.019846 0.414E-04 7113.8042 + 350 -263.548493 0.236E-03 0.718391 0.145E-02 0.019844 0.414E-04 7126.7686 + 351 -263.548485 0.235E-03 0.718342 0.145E-02 0.019843 0.413E-04 7132.5038 + 352 -263.548501 0.235E-03 0.718422 0.145E-02 0.019846 0.412E-04 7142.3872 + 353 -263.548480 0.235E-03 0.718282 0.145E-02 0.019842 0.413E-04 7146.5532 + 355 -263.548489 0.234E-03 0.718311 0.144E-02 0.019844 0.411E-04 7148.0591 + 356 -263.548499 0.234E-03 0.718391 0.144E-02 0.019846 0.410E-04 7160.5039 + 357 -263.548496 0.233E-03 0.718372 0.144E-02 0.019845 0.409E-04 7161.8622 + 359 -263.548479 0.233E-03 0.718249 0.144E-02 0.019843 0.408E-04 7163.2513 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.984315964881789E-002 + ------- + +.. >>>>> [ RES MEM : 8.028343 GB ] [ VIRT MEM : 19.678890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8843.338209 s ] [ CPU TIME: 1110626.197016 s ] <<<<< .. + +* Number of generators 5242866 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.028343 GB ] [ VIRT MEM : 19.678890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8843.438689 s ] [ CPU TIME: 1110626.297361 s ] <<<<< .. + +* Number of selectors 5242866 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8690839173871271 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43147691 +# PT2 -0.11700208 0.00023276 +# rPT2 -0.11472556 0.00022823 +# +# E+PT2 -263.54847899 0.00023276 +# E+rPT2 -263.54620247 0.00022823 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.565846017996595E-003 + E = -263.431476911047 + Variance = 0.718248833633423 +/- 1.438574554382505E-003 + PT norm = 0.140865750446366 +/- 1.447405224130271E-004 + PT2 = -0.117002081068221 +/- 2.327570879102793E-004 + rPT2 = -0.114725563397915 +/- 2.282283169800629E-004 + E+PT2 = -263.548478992115 +/- 2.327570879102793E-004 + E+rPT2 = -263.546202474445 +/- 2.282283169800629E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.54569585381 + Vee = 295.662740713630 + Vecp = 0.000000000000000E+000 + T = 263.181184955651 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1202 -263.60573942 + -0.1307 -263.56891497 + -0.1405 -263.56919670 + -0.1525 -263.57252302 + -0.1726 -263.57300439 + -0.2065 -263.57208979 + -0.2538 -263.57169460 + =========== =================== + +* Number of unique alpha determinants 524296 +* Number of unique beta determinants 522138 + +.. >>>>> [ RES MEM : 8.250858 GB ] [ VIRT MEM : 20.968163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8918.885063 s ] [ CPU TIME: 1118713.960748 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.43963867798448 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4314769110 0.005566 0.286E-02 + 1 -263.4451473977 0.006757 0.197E-03 + 2 -263.4455700683 0.006684 0.216E-04 + 3 -263.4456342010 0.006662 0.389E-05 + 4 -263.4456455621 0.006612 0.695E-06 + 5 -263.4456475137 0.006575 0.135E-06 + 6 -263.4456479268 0.006554 0.339E-07 + 7 -263.4456480279 0.006541 0.812E-08 + 8 -263.4456480518 0.006534 0.184E-08 + 9 -263.4456480576 0.006531 0.433E-09 + 10 -263.4456480588 0.006530 0.914E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.122787 GB ] [ VIRT MEM : 34.975983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9469.494643 s ] [ CPU TIME: 1179165.809287 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.107105 GB ] [ VIRT MEM : 20.796276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9470.532087 s ] [ CPU TIME: 1179173.600203 s ] <<<<< .. + +* Energy of state 1 -263.4456480588162 +* S^2 of state 1 0.6530178268560391E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.095989 GB ] [ VIRT MEM : 20.796276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9533.131507 s ] [ CPU TIME: 1179703.642491 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.514286 GB ] [ VIRT MEM : 19.278889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9536.522725 s ] [ CPU TIME: 1179926.411382 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4456480588162 + +.. >>>>> [ RES MEM : 9.088787 GB ] [ VIRT MEM : 20.980068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9541.902695 s ] [ CPU TIME: 1180494.054839 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 9.088787 GB ] [ VIRT MEM : 20.980068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9542.075891 s ] [ CPU TIME: 1180494.227879 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 +* Number of tasks 12243950 +* Number of fragmented tasks 34019 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755902901292 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.555296 0.465E-02 0.685989 0.240E-01 0.018134 0.894E-03 840.0959 + 4 -263.553732 0.354E-02 0.679073 0.178E-01 0.017800 0.698E-03 1050.2972 + 5 -263.552746 0.286E-02 0.674140 0.144E-01 0.017617 0.558E-03 1251.7682 + 6 -263.552112 0.240E-02 0.669589 0.125E-01 0.017534 0.458E-03 1446.5491 + 7 -263.551379 0.215E-02 0.665459 0.113E-01 0.017405 0.407E-03 1610.2358 + 8 -263.552237 0.205E-02 0.670645 0.111E-01 0.017560 0.385E-03 1817.4080 + 9 -263.551978 0.182E-02 0.670437 0.978E-02 0.017481 0.348E-03 2009.5019 + 10 -263.552143 0.163E-02 0.671796 0.882E-02 0.017504 0.311E-03 2077.4380 + 11 -263.552098 0.147E-02 0.671590 0.796E-02 0.017490 0.281E-03 2145.3489 + 12 -263.551757 0.139E-02 0.669726 0.750E-02 0.017428 0.263E-03 2289.7787 + 13 -263.551449 0.131E-02 0.667993 0.713E-02 0.017373 0.248E-03 2402.9984 + 14 -263.552218 0.144E-02 0.672980 0.832E-02 0.017497 0.262E-03 2566.3108 + 15 -263.551931 0.137E-02 0.670989 0.800E-02 0.017457 0.247E-03 2717.4794 + 16 -263.551799 0.129E-02 0.670849 0.747E-02 0.017420 0.233E-03 2729.5497 + 17 -263.551936 0.122E-02 0.672314 0.716E-02 0.017429 0.220E-03 2787.6198 + 18 -263.552168 0.117E-02 0.673928 0.694E-02 0.017466 0.210E-03 2928.4085 + 19 -263.551725 0.120E-02 0.671329 0.707E-02 0.017388 0.214E-03 3093.3836 + 20 -263.551753 0.114E-02 0.671690 0.676E-02 0.017400 0.203E-03 3274.8637 + 21 -263.552596 0.138E-02 0.676827 0.826E-02 0.017542 0.241E-03 3306.9548 + 22 -263.552735 0.132E-02 0.677168 0.788E-02 0.017581 0.233E-03 3411.1001 + 23 -263.552660 0.126E-02 0.676991 0.753E-02 0.017559 0.223E-03 3492.5842 + 24 -263.552332 0.125E-02 0.674941 0.750E-02 0.017509 0.220E-03 3627.6377 + 25 -263.552463 0.121E-02 0.675451 0.721E-02 0.017538 0.213E-03 3703.9655 + 26 -263.552447 0.116E-02 0.675585 0.695E-02 0.017529 0.203E-03 3733.9006 + 27 -263.552367 0.112E-02 0.675382 0.669E-02 0.017507 0.197E-03 3892.1850 + 28 -263.551899 0.118E-02 0.672154 0.722E-02 0.017437 0.203E-03 4047.8186 + 29 -263.551891 0.114E-02 0.672224 0.696E-02 0.017434 0.195E-03 4202.5936 + 30 -263.552218 0.115E-02 0.674334 0.705E-02 0.017485 0.195E-03 4353.4091 + 31 -263.552062 0.112E-02 0.673533 0.687E-02 0.017456 0.191E-03 4403.1360 + 32 -263.552280 0.110E-02 0.674670 0.675E-02 0.017498 0.190E-03 4557.3543 + 33 -263.552216 0.107E-02 0.674429 0.653E-02 0.017484 0.184E-03 4628.7040 + 34 -263.552257 0.104E-02 0.674972 0.636E-02 0.017483 0.178E-03 4789.7842 + 35 -263.551934 0.106E-02 0.673116 0.645E-02 0.017426 0.182E-03 4869.0580 + 36 -263.552024 0.104E-02 0.673594 0.631E-02 0.017443 0.178E-03 4956.2222 + 37 -263.551832 0.103E-02 0.672247 0.628E-02 0.017414 0.176E-03 5014.5436 + 38 -263.551770 0.100E-02 0.671807 0.613E-02 0.017404 0.171E-03 5046.2737 + 39 -263.551949 0.990E-03 0.672644 0.603E-02 0.017443 0.171E-03 5091.0139 + 40 -263.552240 0.101E-02 0.674519 0.617E-02 0.017488 0.173E-03 5157.0626 + 41 -263.552102 0.990E-03 0.673614 0.607E-02 0.017468 0.169E-03 5297.2839 + 42 -263.552051 0.967E-03 0.673517 0.592E-02 0.017457 0.166E-03 5422.1502 + 43 -263.552175 0.952E-03 0.674155 0.582E-02 0.017479 0.163E-03 5562.5070 + 44 -263.552278 0.936E-03 0.674602 0.570E-02 0.017500 0.161E-03 5584.5450 + 45 -263.552253 0.915E-03 0.674407 0.558E-02 0.017499 0.157E-03 5656.8149 + 46 -263.552182 0.900E-03 0.673900 0.548E-02 0.017489 0.155E-03 5676.7477 + 47 -263.552076 0.887E-03 0.673374 0.539E-02 0.017468 0.153E-03 5816.5365 + 48 -263.552290 0.894E-03 0.674820 0.547E-02 0.017499 0.153E-03 5883.5393 + 49 -263.552365 0.883E-03 0.675442 0.543E-02 0.017511 0.151E-03 5945.3275 + 50 -263.552230 0.876E-03 0.674665 0.537E-02 0.017487 0.149E-03 6036.6437 + 51 -263.552123 0.865E-03 0.674027 0.531E-02 0.017469 0.148E-03 6086.5346 + 52 -263.551999 0.857E-03 0.673192 0.527E-02 0.017450 0.146E-03 6154.1580 + 53 -263.552052 0.841E-03 0.673648 0.520E-02 0.017454 0.143E-03 6183.0586 + 54 -263.552072 0.826E-03 0.673652 0.511E-02 0.017461 0.140E-03 6261.2198 + 55 -263.552103 0.811E-03 0.674045 0.503E-02 0.017461 0.137E-03 6302.1907 + 56 -263.551990 0.804E-03 0.673422 0.498E-02 0.017441 0.136E-03 6329.2170 + 57 -263.552008 0.790E-03 0.673457 0.489E-02 0.017447 0.134E-03 6335.4340 + 58 -263.552021 0.777E-03 0.673640 0.481E-02 0.017446 0.132E-03 6411.4703 + 59 -263.552030 0.763E-03 0.673575 0.473E-02 0.017453 0.130E-03 6426.3670 + 60 -263.552053 0.751E-03 0.673571 0.465E-02 0.017460 0.128E-03 6455.0706 + 61 -263.551932 0.748E-03 0.672716 0.465E-02 0.017444 0.126E-03 6513.1089 + 62 -263.552020 0.741E-03 0.673316 0.461E-02 0.017457 0.125E-03 6559.3924 + 63 -263.551974 0.731E-03 0.673215 0.454E-02 0.017446 0.124E-03 6641.8488 + 64 -263.551917 0.722E-03 0.672877 0.448E-02 0.017436 0.122E-03 6673.9960 + 65 -263.551849 0.714E-03 0.672555 0.442E-02 0.017423 0.121E-03 6691.0890 + 66 -263.552003 0.719E-03 0.673512 0.446E-02 0.017448 0.122E-03 6698.0129 + 67 -263.552059 0.712E-03 0.673908 0.442E-02 0.017455 0.120E-03 6761.7740 + 68 -263.552102 0.703E-03 0.674158 0.436E-02 0.017463 0.118E-03 6822.2824 + 69 -263.552000 0.700E-03 0.673544 0.434E-02 0.017445 0.118E-03 6889.5667 + 70 -263.552004 0.690E-03 0.673513 0.428E-02 0.017448 0.116E-03 6912.2702 + 71 -263.551882 0.691E-03 0.672710 0.429E-02 0.017429 0.116E-03 7009.9083 + 72 -263.552040 0.699E-03 0.673827 0.438E-02 0.017451 0.117E-03 7037.0550 + 73 -263.552047 0.689E-03 0.674024 0.432E-02 0.017449 0.115E-03 7066.3808 + 74 -263.552024 0.680E-03 0.674018 0.426E-02 0.017442 0.114E-03 7166.3312 + 75 -263.552102 0.676E-03 0.674543 0.424E-02 0.017453 0.113E-03 7193.1556 + 76 -263.552205 0.677E-03 0.674992 0.420E-02 0.017475 0.114E-03 7222.9063 + 77 -263.552183 0.668E-03 0.674870 0.415E-02 0.017471 0.113E-03 7294.8783 + 78 -263.552117 0.663E-03 0.674326 0.413E-02 0.017463 0.112E-03 7351.1277 + 79 -263.552136 0.655E-03 0.674302 0.408E-02 0.017471 0.110E-03 7372.5755 + 80 -263.552042 0.653E-03 0.673561 0.409E-02 0.017459 0.110E-03 7458.2893 + 81 -263.552020 0.646E-03 0.673371 0.405E-02 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0.142E-02 0.017414 0.378E-04 15357.4482 + 518 -263.551646 0.224E-03 0.670334 0.142E-02 0.017413 0.377E-04 15367.5303 + 519 -263.551630 0.224E-03 0.670236 0.142E-02 0.017410 0.378E-04 15387.0187 + 520 -263.551629 0.224E-03 0.670236 0.141E-02 0.017410 0.377E-04 15397.6756 + 521 -263.551617 0.224E-03 0.670171 0.141E-02 0.017408 0.377E-04 15406.6848 + 522 -263.551641 0.225E-03 0.670334 0.142E-02 0.017412 0.378E-04 15413.8504 + 523 -263.551630 0.224E-03 0.670271 0.142E-02 0.017410 0.378E-04 15416.3678 + 525 -263.551635 0.224E-03 0.670313 0.141E-02 0.017410 0.376E-04 15435.7095 + 526 -263.551621 0.224E-03 0.670218 0.141E-02 0.017408 0.376E-04 15439.9386 + 528 -263.551626 0.223E-03 0.670228 0.141E-02 0.017410 0.375E-04 15455.7519 + 530 -263.551616 0.222E-03 0.670170 0.140E-02 0.017408 0.374E-04 15466.1295 + 531 -263.551616 0.222E-03 0.670158 0.140E-02 0.017408 0.373E-04 15489.5350 + 532 -263.551600 0.222E-03 0.670069 0.140E-02 0.017405 0.373E-04 15499.0077 + 533 -263.551593 0.222E-03 0.670013 0.140E-02 0.017404 0.373E-04 15504.9365 + 534 -263.551593 0.221E-03 0.670002 0.140E-02 0.017405 0.372E-04 15513.8589 + 535 -263.551588 0.221E-03 0.669963 0.140E-02 0.017404 0.372E-04 15533.7267 + 536 -263.551578 0.221E-03 0.669897 0.140E-02 0.017402 0.371E-04 15544.0849 + 537 -263.551583 0.220E-03 0.669924 0.139E-02 0.017404 0.371E-04 15547.9109 + 539 -263.551560 0.220E-03 0.669786 0.139E-02 0.017399 0.371E-04 15563.3530 + 541 -263.551568 0.220E-03 0.669836 0.139E-02 0.017401 0.370E-04 15587.5795 + 542 -263.551560 0.220E-03 0.669788 0.139E-02 0.017399 0.369E-04 15596.2751 + 544 -263.551545 0.219E-03 0.669687 0.138E-02 0.017397 0.368E-04 15612.6931 + 545 -263.551534 0.219E-03 0.669616 0.138E-02 0.017395 0.368E-04 15636.9613 + 547 -263.551555 0.219E-03 0.669755 0.138E-02 0.017399 0.368E-04 15645.3833 + 548 -263.551549 0.219E-03 0.669721 0.138E-02 0.017397 0.368E-04 15661.9726 + 551 -263.551550 0.218E-03 0.669742 0.138E-02 0.017397 0.366E-04 15679.4180 + 552 -263.551543 0.217E-03 0.669687 0.137E-02 0.017396 0.365E-04 15692.3942 + 553 -263.551537 0.216E-03 0.669607 0.136E-02 0.017396 0.363E-04 15712.5396 + 556 -263.551545 0.215E-03 0.669608 0.135E-02 0.017399 0.362E-04 15732.9319 + 557 -263.551532 0.215E-03 0.669530 0.135E-02 0.017397 0.362E-04 15750.0500 + 558 -263.551535 0.214E-03 0.669569 0.135E-02 0.017397 0.361E-04 15761.1625 + 559 -263.551531 0.214E-03 0.669526 0.135E-02 0.017396 0.361E-04 15781.9209 + 560 -263.551531 0.213E-03 0.669520 0.135E-02 0.017396 0.360E-04 15791.9823 + 562 -263.551526 0.213E-03 0.669477 0.134E-02 0.017396 0.359E-04 15808.4021 + 563 -263.551545 0.213E-03 0.669584 0.134E-02 0.017399 0.360E-04 15826.1639 + 564 -263.551552 0.213E-03 0.669614 0.134E-02 0.017401 0.360E-04 15845.6955 + 565 -263.551539 0.213E-03 0.669530 0.134E-02 0.017399 0.359E-04 15857.2799 + 567 -263.551533 0.212E-03 0.669457 0.134E-02 0.017398 0.358E-04 15880.0519 + 568 -263.551535 0.212E-03 0.669472 0.134E-02 0.017399 0.358E-04 15898.7408 + 569 -263.551549 0.212E-03 0.669571 0.134E-02 0.017401 0.357E-04 15912.0717 + 571 -263.551554 0.212E-03 0.669589 0.134E-02 0.017402 0.357E-04 15929.2977 + 573 -263.551546 0.212E-03 0.669555 0.133E-02 0.017400 0.357E-04 15948.3600 + 574 -263.551557 0.212E-03 0.669625 0.133E-02 0.017402 0.356E-04 15969.5970 + 576 -263.551554 0.211E-03 0.669625 0.133E-02 0.017401 0.355E-04 15972.6513 + 577 -263.551550 0.211E-03 0.669609 0.133E-02 0.017400 0.355E-04 15974.4308 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.739984019134537E-002 + ------- + +.. >>>>> [ RES MEM : 10.368519 GB ] [ VIRT MEM : 22.605751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25558.642548 s ] [ CPU TIME: 3218145.140792 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.241535 GB ] [ VIRT MEM : 22.478760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25558.899797 s ] [ CPU TIME: 3218145.397866 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8816971783383196 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44564806 +# PT2 -0.10590169 0.00021058 +# rPT2 -0.10409053 0.00020697 +# +# E+PT2 -263.55154975 0.00021058 +# E+rPT2 -263.54973859 0.00020697 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.530178268560391E-003 + E = -263.445648058816 + Variance = 0.669609108132109 +/- 1.327927931147150E-003 + PT norm = 0.131908453828196 +/- 1.344903604778521E-004 + PT2 = -0.105901687432563 +/- 2.105752470953853E-004 + rPT2 = -0.104090528864882 +/- 2.069739337247997E-004 + E+PT2 = -263.551549746249 +/- 2.105752470953853E-004 + E+rPT2 = -263.549738587681 +/- 2.069739337247997E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.56115469544 + Vee = 295.634926734038 + Vecp = 0.000000000000000E+000 + T = 263.210286629102 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1147 -263.58434834 + -0.1202 -263.59015979 + -0.1307 -263.57813443 + -0.1405 -263.57513533 + -0.1525 -263.57558606 + -0.1726 -263.57488286 + -0.2065 -263.57340745 + =========== =================== + +* Number of unique alpha determinants 843271 +* Number of unique beta determinants 842867 + +.. >>>>> [ RES MEM : 13.240246 GB ] [ VIRT MEM : 27.362728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25803.800309 s ] [ CPU TIME: 3243656.455569 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.80141741037369 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4456480588 0.006530 0.229E-02 + 1 -263.4574050184 0.006869 0.236E-03 + 2 -263.4576568796 0.006891 0.129E-04 + 3 -263.4576960907 0.006985 0.231E-05 + 4 -263.4577028606 0.007006 0.429E-06 + 5 -263.4577041241 0.006993 0.839E-07 + 6 -263.4577043730 0.006979 0.197E-07 + 7 -263.4577044346 0.006972 0.488E-08 + 8 -263.4577044493 0.006968 0.116E-08 + 9 -263.4577044528 0.006966 0.291E-09 + 10 -263.4577044537 0.006965 0.679E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.123165 GB ] [ VIRT MEM : 55.539429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27779.209368 s ] [ CPU TIME: 3452839.899977 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.091858 GB ] [ VIRT MEM : 27.180035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27781.236968 s ] [ CPU TIME: 3452842.361843 s ] <<<<< .. + +* Energy of state 1 -263.4577044536574 +* S^2 of state 1 0.6965330205016230E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 13.085968 GB ] [ VIRT MEM : 27.180664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27895.816041 s ] [ CPU TIME: 3453808.129474 s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.431286 GB ] [ VIRT MEM : 24.907944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27902.646106 s ] [ CPU TIME: 3454150.220351 s ] <<<<< .. + +* Number of selectors 20971467 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4577044536574 + +.. >>>>> [ RES MEM : 15.613010 GB ] [ VIRT MEM : 28.243717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27913.018719 s ] [ CPU TIME: 3455161.287662 s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.613010 GB ] [ VIRT MEM : 28.243717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27913.453111 s ] [ CPU TIME: 3455161.721857 s ] <<<<< .. + +* Number of selectors 20971467 +* pt2_n_tasks_max 870 +* Number of tasks 22724339 +* Number of fragmented tasks 34369 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091726440936 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.553224 0.749E-02 0.614963 0.509E-01 0.015384 0.112E-02 1629.1403 + 4 -263.556527 0.620E-02 0.638916 0.431E-01 0.015846 0.908E-03 2035.8259 + 5 -263.557000 0.472E-02 0.644379 0.332E-01 0.015875 0.687E-03 2440.1803 + 6 -263.554877 0.441E-02 0.630083 0.307E-01 0.015552 0.649E-03 2828.0767 + 7 -263.553818 0.385E-02 0.623420 0.266E-01 0.015383 0.572E-03 3203.2594 + 8 -263.553786 0.331E-02 0.622578 0.229E-01 0.015403 0.492E-03 3580.1113 + 9 -263.554977 0.316E-02 0.629077 0.212E-01 0.015615 0.484E-03 3958.7282 + 10 -263.554280 0.290E-02 0.623582 0.197E-01 0.015526 0.440E-03 4052.6774 + 11 -263.553788 0.266E-02 0.620707 0.180E-01 0.015439 0.407E-03 4216.3330 + 12 -263.554791 0.264E-02 0.626563 0.174E-01 0.015611 0.411E-03 4514.8421 + 13 -263.555062 0.243E-02 0.628423 0.161E-01 0.015649 0.379E-03 4743.0854 + 14 -263.554745 0.227E-02 0.626569 0.150E-01 0.015599 0.354E-03 5056.4880 + 15 -263.554519 0.213E-02 0.624936 0.141E-01 0.015561 0.332E-03 5335.8119 + 16 -263.554771 0.200E-02 0.625331 0.132E-01 0.015630 0.318E-03 5356.5313 + 17 -263.554437 0.191E-02 0.623144 0.125E-01 0.015579 0.303E-03 5515.9598 + 18 -263.554656 0.181E-02 0.624815 0.119E-01 0.015606 0.286E-03 5803.2859 + 19 -263.554998 0.175E-02 0.626816 0.115E-01 0.015663 0.277E-03 6142.9811 + 20 -263.554873 0.166E-02 0.626058 0.109E-01 0.015641 0.263E-03 6471.4923 + 21 -263.554799 0.158E-02 0.625701 0.104E-01 0.015627 0.251E-03 6519.0254 + 22 -263.554808 0.151E-02 0.625658 0.987E-02 0.015632 0.239E-03 6722.9945 + 23 -263.554498 0.147E-02 0.623749 0.962E-02 0.015582 0.234E-03 6837.0427 + 24 -263.554618 0.142E-02 0.624957 0.928E-02 0.015591 0.224E-03 6985.0008 + 25 -263.554968 0.140E-02 0.627168 0.918E-02 0.015648 0.222E-03 7116.1951 + 26 -263.555008 0.135E-02 0.627394 0.881E-02 0.015655 0.214E-03 7182.7594 + 27 -263.554905 0.130E-02 0.626870 0.849E-02 0.015637 0.206E-03 7482.8338 + 28 -263.554887 0.125E-02 0.626919 0.818E-02 0.015631 0.199E-03 7771.4749 + 29 -263.554932 0.121E-02 0.627458 0.791E-02 0.015632 0.192E-03 8067.3833 + 30 -263.554982 0.117E-02 0.627769 0.764E-02 0.015640 0.185E-03 8339.4660 + 31 -263.554764 0.115E-02 0.626351 0.753E-02 0.015605 0.183E-03 8425.8251 + 32 -263.554733 0.112E-02 0.625969 0.730E-02 0.015603 0.177E-03 8719.4292 + 33 -263.554970 0.111E-02 0.627165 0.717E-02 0.015649 0.177E-03 8809.8351 + 34 -263.554919 0.107E-02 0.626734 0.697E-02 0.015642 0.172E-03 9124.9964 + 35 -263.555214 0.109E-02 0.628564 0.703E-02 0.015691 0.175E-03 9248.6383 + 36 -263.555160 0.106E-02 0.628052 0.685E-02 0.015687 0.170E-03 9391.2093 + 37 -263.555023 0.104E-02 0.627358 0.670E-02 0.015661 0.167E-03 9483.2535 + 38 -263.554984 0.101E-02 0.626989 0.653E-02 0.015657 0.163E-03 9540.5162 + 39 -263.554921 0.986E-03 0.626658 0.636E-02 0.015645 0.159E-03 9638.4247 + 40 -263.554757 0.975E-03 0.625819 0.626E-02 0.015613 0.158E-03 9756.5101 + 41 -263.554592 0.966E-03 0.624877 0.618E-02 0.015583 0.157E-03 10014.6486 + 42 -263.554706 0.949E-03 0.625255 0.604E-02 0.015609 0.156E-03 10295.9171 + 43 -263.554660 0.928E-03 0.625127 0.590E-02 0.015599 0.152E-03 10570.4050 + 44 -263.554474 0.926E-03 0.624233 0.583E-02 0.015562 0.153E-03 10592.5060 + 45 -263.554426 0.905E-03 0.623924 0.571E-02 0.015555 0.150E-03 10742.4986 + 46 -263.554342 0.889E-03 0.623283 0.562E-02 0.015543 0.147E-03 10797.3487 + 47 -263.554337 0.870E-03 0.623341 0.550E-02 0.015543 0.144E-03 11063.5561 + 48 -263.554357 0.854E-03 0.623609 0.540E-02 0.015542 0.141E-03 11173.8100 + 49 -263.554143 0.863E-03 0.622340 0.544E-02 0.015506 0.143E-03 11223.7713 + 50 -263.554067 0.849E-03 0.621876 0.535E-02 0.015494 0.140E-03 11419.2032 + 51 -263.554044 0.832E-03 0.621664 0.525E-02 0.015491 0.138E-03 11565.7178 + 52 -263.554084 0.817E-03 0.621794 0.515E-02 0.015500 0.135E-03 11669.9722 + 53 -263.554214 0.812E-03 0.622788 0.515E-02 0.015518 0.134E-03 11727.6265 + 54 -263.554186 0.799E-03 0.622534 0.506E-02 0.015516 0.132E-03 11857.8247 + 55 -263.554205 0.784E-03 0.622923 0.499E-02 0.015513 0.129E-03 11933.0197 + 56 -263.554115 0.776E-03 0.622333 0.493E-02 0.015498 0.128E-03 11979.0288 + 57 -263.554273 0.778E-03 0.623539 0.499E-02 0.015519 0.127E-03 11993.5877 + 58 -263.554332 0.767E-03 0.623890 0.492E-02 0.015529 0.125E-03 12150.5915 + 59 -263.554148 0.776E-03 0.622752 0.497E-02 0.015498 0.127E-03 12180.6073 + 60 -263.554040 0.770E-03 0.622355 0.490E-02 0.015475 0.127E-03 12270.4547 + 61 -263.554007 0.757E-03 0.622169 0.480E-02 0.015469 0.125E-03 12338.9272 + 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0.619727 0.128E-02 0.015369 0.337E-04 31087.2751 + 675 -263.553486 0.202E-03 0.619747 0.128E-02 0.015370 0.337E-04 31091.2531 + 677 -263.553487 0.202E-03 0.619743 0.128E-02 0.015371 0.336E-04 31110.7783 + 678 -263.553479 0.201E-03 0.619701 0.128E-02 0.015369 0.336E-04 31137.5624 + 679 -263.553476 0.201E-03 0.619684 0.128E-02 0.015369 0.335E-04 31165.3610 + 681 -263.553472 0.201E-03 0.619682 0.127E-02 0.015367 0.335E-04 31179.0456 + 682 -263.553465 0.200E-03 0.619648 0.127E-02 0.015366 0.334E-04 31227.5334 + 683 -263.553479 0.201E-03 0.619735 0.127E-02 0.015368 0.335E-04 31244.4671 + 684 -263.553479 0.200E-03 0.619746 0.127E-02 0.015368 0.334E-04 31268.2420 + 685 -263.553478 0.200E-03 0.619746 0.127E-02 0.015368 0.334E-04 31318.0707 + 687 -263.553460 0.200E-03 0.619628 0.127E-02 0.015365 0.333E-04 31332.2738 + 689 -263.553463 0.199E-03 0.619630 0.126E-02 0.015366 0.333E-04 31341.7704 + 690 -263.553472 0.199E-03 0.619671 0.126E-02 0.015368 0.333E-04 31356.1788 + 692 -263.553483 0.199E-03 0.619753 0.126E-02 0.015369 0.332E-04 31386.1899 + 694 -263.553468 0.199E-03 0.619668 0.126E-02 0.015367 0.332E-04 31408.2468 + 695 -263.553463 0.198E-03 0.619641 0.126E-02 0.015366 0.331E-04 31421.1387 + 696 -263.553456 0.198E-03 0.619594 0.126E-02 0.015365 0.331E-04 31445.7516 + 700 -263.553445 0.197E-03 0.619534 0.125E-02 0.015363 0.329E-04 31485.4532 + 701 -263.553441 0.197E-03 0.619507 0.125E-02 0.015362 0.329E-04 31510.0532 + 704 -263.553441 0.197E-03 0.619491 0.125E-02 0.015362 0.328E-04 31521.5470 + 705 -263.553441 0.196E-03 0.619484 0.125E-02 0.015362 0.328E-04 31534.4816 + 707 -263.553451 0.197E-03 0.619577 0.125E-02 0.015363 0.328E-04 31561.8308 + 708 -263.553444 0.197E-03 0.619530 0.125E-02 0.015362 0.328E-04 31575.1317 + 709 -263.553435 0.197E-03 0.619473 0.125E-02 0.015361 0.328E-04 31600.2077 + 710 -263.553435 0.196E-03 0.619472 0.125E-02 0.015361 0.327E-04 31623.6132 + 711 -263.553423 0.196E-03 0.619396 0.125E-02 0.015359 0.327E-04 31625.1380 + 712 -263.553435 0.197E-03 0.619472 0.125E-02 0.015361 0.327E-04 31649.8153 + 713 -263.553436 0.196E-03 0.619482 0.125E-02 0.015361 0.327E-04 31676.4105 + 714 -263.553438 0.196E-03 0.619490 0.124E-02 0.015361 0.326E-04 31687.7144 + 715 -263.553444 0.196E-03 0.619531 0.124E-02 0.015362 0.326E-04 31698.7557 + 716 -263.553453 0.196E-03 0.619585 0.124E-02 0.015364 0.326E-04 31711.7443 + 718 -263.553450 0.195E-03 0.619582 0.124E-02 0.015363 0.325E-04 31756.5290 + 719 -263.553461 0.195E-03 0.619649 0.124E-02 0.015365 0.325E-04 31777.2229 + 720 -263.553462 0.195E-03 0.619661 0.124E-02 0.015365 0.325E-04 31801.1243 + 724 -263.553454 0.194E-03 0.619624 0.123E-02 0.015363 0.323E-04 31830.5124 + 726 -263.553449 0.194E-03 0.619593 0.123E-02 0.015362 0.323E-04 31856.8569 + 728 -263.553464 0.194E-03 0.619688 0.123E-02 0.015365 0.322E-04 31863.2394 + 733 -263.553432 0.193E-03 0.619455 0.123E-02 0.015360 0.321E-04 31876.9678 + 734 -263.553427 0.193E-03 0.619435 0.122E-02 0.015359 0.321E-04 31891.1779 + 735 -263.553435 0.193E-03 0.619467 0.122E-02 0.015361 0.321E-04 31930.1062 + 736 -263.553428 0.192E-03 0.619435 0.122E-02 0.015359 0.320E-04 31933.6502 + 737 -263.553431 0.192E-03 0.619471 0.122E-02 0.015360 0.320E-04 31936.5672 + 738 -263.553419 0.192E-03 0.619385 0.122E-02 0.015358 0.320E-04 31951.8930 + 739 -263.553416 0.192E-03 0.619366 0.122E-02 0.015357 0.320E-04 31975.5762 + 740 -263.553407 0.192E-03 0.619296 0.122E-02 0.015356 0.319E-04 31978.8969 + 741 -263.553403 0.192E-03 0.619270 0.122E-02 0.015356 0.319E-04 32008.8641 + 742 -263.553406 0.192E-03 0.619293 0.122E-02 0.015356 0.319E-04 32023.4533 + 743 -263.553409 0.191E-03 0.619314 0.122E-02 0.015356 0.318E-04 32040.8144 + 744 -263.553418 0.191E-03 0.619361 0.122E-02 0.015358 0.318E-04 32085.9839 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.535752359626867E-002 + ------- + +.. >>>>> [ RES MEM : 21.873444 GB ] [ VIRT MEM : 35.469776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60091.645026 s ] [ CPU TIME: 7543425.568843 s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.873444 GB ] [ VIRT MEM : 35.469776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60092.130728 s ] [ CPU TIME: 7543426.054381 s ] <<<<< .. + +* Number of selectors 20971467 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8931354551753400 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45770445 +# PT2 -0.09571244 0.00019100 +# rPT2 -0.09426476 0.00018811 +# +# E+PT2 -263.55341689 0.00019100 +# E+rPT2 -263.55196922 0.00018811 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 6.965330205016230E-003 + E = -263.457704453657 + Variance = 0.619371421377416 +/- 1.214344624736553E-003 + PT norm = 0.123925475977576 +/- 1.282249528683700E-004 + PT2 = -9.571243626844533E-002 +/- 1.910022426970886E-004 + rPT2 = -9.426476294718723E-002 +/- 1.881132884312342E-004 + E+PT2 = -263.553416889926 +/- 1.910022426970886E-004 + E+rPT2 = -263.551969216605 +/- 1.881132884312342E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.58060527061 + Vee = 295.614891344830 + Vecp = 0.000000000000000E+000 + T = 263.237716198639 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1041 -263.57336905 + -0.1147 -263.57878910 + -0.1202 -263.58314516 + -0.1307 -263.57826621 + -0.1405 -263.57627304 + -0.1525 -263.57629784 + -0.1726 -263.57554926 + =========== =================== + +* Number of unique alpha determinants 1406405 +* Number of unique beta determinants 1405698 + +.. >>>>> [ RES MEM : 24.104549 GB ] [ VIRT MEM : 40.443981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60958.772429 s ] [ CPU TIME: 7632792.917048 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 66.13227062672377 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4577044536 0.006965 0.228E-02 + 1 -263.4699067330 0.006950 0.218E-03 + 2 -263.4701456224 0.006946 0.142E-04 + 3 -263.4701852186 0.007010 0.253E-05 + 4 -263.4701928684 0.007021 0.551E-06 + 5 -263.4701945206 0.007010 0.120E-06 + 6 -263.4701948856 0.007000 0.327E-07 + 7 -263.4701949843 0.006995 0.833E-08 + 8 -263.4701950097 0.006992 0.207E-08 + 9 -263.4701950160 0.006990 0.576E-09 + 10 -263.4701950177 0.006989 0.157E-09 + 11 -263.4701950182 0.006989 0.411E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 69.750736 GB ] [ VIRT MEM : 96.818996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68719.725725 s ] [ CPU TIME: 8445747.012121 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.813179 GB ] [ VIRT MEM : 40.100227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68724.213537 s ] [ CPU TIME: 8445751.482227 s ] <<<<< .. + +* Energy of state 1 -263.4701950181502 +* S^2 of state 1 0.6988613968004079E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.804882 GB ] [ VIRT MEM : 40.100227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68983.220227 s ] [ CPU TIME: 8447623.994853 s ] <<<<< .. + +* Number of generators 41942962 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.427475 GB ] [ VIRT MEM : 35.772987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68997.130096 s ] [ CPU TIME: 8448165.384773 s ] <<<<< .. + +* Number of selectors 41942962 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4701950181502 + +.. >>>>> [ RES MEM : 28.775463 GB ] [ VIRT MEM : 42.511105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69019.672731 s ] [ CPU TIME: 8450290.176048 s ] <<<<< .. + +* Number of generators 41942962 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.775463 GB ] [ VIRT MEM : 42.511105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69020.607337 s ] [ CPU TIME: 8450291.110401 s ] <<<<< .. + +* Number of selectors 41942962 +* pt2_n_tasks_max 870 +* Number of tasks 43711460 +* Number of fragmented tasks 34867 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763515107334 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.555083 0.220E-02 0.567992 0.161E-01 0.013213 0.339E-03 3285.0686 + 4 -263.556605 0.223E-02 0.575498 0.136E-01 0.013500 0.388E-03 4084.1118 + 5 -263.555654 0.197E-02 0.568968 0.124E-01 0.013354 0.333E-03 4835.1562 + 6 -263.556105 0.166E-02 0.571772 0.104E-01 0.013420 0.277E-03 5588.7908 + 7 -263.556652 0.150E-02 0.575717 0.966E-02 0.013498 0.246E-03 6284.1494 + 8 -263.555547 0.173E-02 0.569180 0.107E-01 0.013310 0.287E-03 7041.0604 + 9 -263.554683 0.176E-02 0.564305 0.107E-01 0.013159 0.297E-03 7774.8257 + 10 -263.554580 0.157E-02 0.563388 0.957E-02 0.013145 0.265E-03 7980.4538 + 11 -263.555319 0.161E-02 0.567878 0.978E-02 0.013266 0.270E-03 8297.6883 + 12 -263.555278 0.146E-02 0.567231 0.893E-02 0.013268 0.246E-03 8911.9983 + 13 -263.556089 0.158E-02 0.573391 0.104E-01 0.013377 0.252E-03 9348.4371 + 14 -263.555602 0.154E-02 0.569579 0.103E-01 0.013310 0.243E-03 9973.1032 + 15 -263.555518 0.144E-02 0.568678 0.964E-02 0.013305 0.226E-03 10506.1505 + 16 -263.555862 0.139E-02 0.571146 0.935E-02 0.013354 0.217E-03 10540.6823 + 17 -263.555868 0.130E-02 0.570211 0.881E-02 0.013380 0.205E-03 10805.8829 + 18 -263.556368 0.133E-02 0.573310 0.888E-02 0.013468 0.213E-03 11309.5246 + 19 -263.556369 0.125E-02 0.573573 0.839E-02 0.013462 0.201E-03 11991.6846 + 20 -263.555980 0.125E-02 0.570690 0.846E-02 0.013405 0.199E-03 12666.5954 + 21 -263.555672 0.123E-02 0.568504 0.834E-02 0.013360 0.194E-03 12795.9594 + 22 -263.555925 0.120E-02 0.570062 0.810E-02 0.013402 0.190E-03 13188.9306 + 23 -263.555890 0.114E-02 0.570126 0.774E-02 0.013389 0.182E-03 13416.5205 + 24 -263.556299 0.117E-02 0.573218 0.804E-02 0.013443 0.182E-03 13789.3302 + 25 -263.556342 0.112E-02 0.573374 0.771E-02 0.013452 0.175E-03 14062.3191 + 26 -263.556459 0.109E-02 0.574127 0.744E-02 0.013469 0.169E-03 14144.7909 + 27 -263.557280 0.134E-02 0.579134 0.880E-02 0.013606 0.214E-03 14798.3683 + 28 -263.557075 0.131E-02 0.577737 0.859E-02 0.013575 0.208E-03 15387.9396 + 29 -263.556910 0.127E-02 0.576468 0.838E-02 0.013552 0.202E-03 15984.2901 + 30 -263.556922 0.123E-02 0.576626 0.810E-02 0.013551 0.195E-03 16536.9955 diff --git a/output/pyridazine.nofci2.out b/output/pyridazine.nofci2.out new file mode 100644 index 0000000..2f629a8 --- /dev/null +++ b/output/pyridazine.nofci2.out @@ -0,0 +1,1638 @@ +Master : irene5509 +Slaves : irene5512,irene5513,irene5519,irene5528,irene5517,irene5526,irene5520,irene5521,irene5516,irene5524,irene5525,irene5522,irene5511,irene5515,irene5518,irene5527,irene5523,irene5510,irene5514 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyridazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:50:32 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridazine + + +Task server running : tcp://10.131.10.70:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.030946 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053568 s ] [ CPU TIME: 2.289607 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068635 s ] [ CPU TIME: 4.203343 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070942 s ] [ CPU TIME: 4.497073 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016579 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072729 s ] [ CPU TIME: 4.724864 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076933 s ] [ CPU TIME: 5.251405 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077896 s ] [ CPU TIME: 5.374279 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078722 s ] [ CPU TIME: 5.479390 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084354 s ] [ CPU TIME: 6.149243 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089393 s ] [ CPU TIME: 6.765006 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094143 s ] [ CPU TIME: 7.317622 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095358 s ] [ CPU TIME: 7.472869 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017159 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099435 s ] [ CPU TIME: 7.983487 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019634 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169871 s ] [ CPU TIME: 12.915845 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019634 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172859 s ] [ CPU TIME: 13.300190 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197089 s ] [ CPU TIME: 16.378187 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200396 s ] [ CPU TIME: 16.798822 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203992 s ] [ CPU TIME: 17.256338 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0790 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.952541351318 MB + Number of AO integrals : 9789809 + cpu time : 339.499251000000 s + wall time : 3.11728811264038 s ( x 108.908525209253 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.159225 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.191503 s ] [ CPU TIME: 344.272310 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.086681 GB ] [ VIRT MEM : 12.591206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.415120 s ] [ CPU TIME: 368.704669 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.086681 GB ] [ VIRT MEM : 12.591206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.422082 s ] [ CPU TIME: 369.592999 s ] <<<<< .. + + 40.90909 % in 3.90098595619202 s 259.587570190430 MB + Molecular integrals provided: + Size of MO map 259.590145111084 MB + Number of MO integrals: 11395472 + cpu time : 459.724276000000 s + wall time : 4.98117113113403 s ( x 92.2924075277328 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.248243 s ] [ CPU TIME: 813.719301 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.256220 s ] [ CPU TIME: 814.735785 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.274194 s ] [ CPU TIME: 817.021922 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.127102 GB ] [ VIRT MEM : 10.045555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.278308 s ] [ CPU TIME: 817.543226 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.631351 GB ] [ VIRT MEM : 12.795563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.827785 s ] [ CPU TIME: 2489.905231 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.303758 s ] [ CPU TIME: 2872.964051 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.304749 s ] [ CPU TIME: 2872.964360 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.256165 GB ] [ VIRT MEM : 13.483070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.305512 s ] [ CPU TIME: 2872.964606 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1406405 +* Number of unique beta determinants 1405698 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.402394 s ] [ CPU TIME: 4524.883947 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.409074 s ] [ CPU TIME: 4525.671376 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 11.482849 GB ] [ VIRT MEM : 25.234169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.429553 s ] [ CPU TIME: 4527.782700 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 11.493839 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.518142 s ] [ CPU TIME: 4538.776008 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.493984 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.571126 s ] [ CPU TIME: 4545.557841 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.493984 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.573152 s ] [ CPU TIME: 4545.815829 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 11.495960 GB ] [ VIRT MEM : 25.294300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.624610 s ] [ CPU TIME: 4552.400877 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 626.392496 s ] [ CPU TIME: 49635.369343 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 626.392760 s ] [ CPU TIME: 49635.426616 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702932734800 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 13.604275 GB ] [ VIRT MEM : 27.670181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 626.393678 s ] [ CPU TIME: 49635.541018 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.948128 GB ] [ VIRT MEM : 30.249306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.752866 s ] [ CPU TIME: 49704.472682 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.948250 GB ] [ VIRT MEM : 30.249306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 627.948620 s ] [ CPU TIME: 49716.352653 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.088581 s ] [ CPU TIME: 49958.942822 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.121556 s ] [ CPU TIME: 49958.943157 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.185606 s ] [ CPU TIME: 49958.943494 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.193731 s ] [ CPU TIME: 49958.943892 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.247570 s ] [ CPU TIME: 49958.944328 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.249509 s ] [ CPU TIME: 49958.944656 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.250987 s ] [ CPU TIME: 49958.944932 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.184101 GB ] [ VIRT MEM : 31.624310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.252073 s ] [ CPU TIME: 49958.945169 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.979549 GB ] [ VIRT MEM : 31.130081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.291557 s ] [ CPU TIME: 49961.945974 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.848068 GB ] [ VIRT MEM : 31.645557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 631.692615 s ] [ CPU TIME: 49984.677410 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.056590 s ] [ CPU TIME: 50031.222261 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.060493 s ] [ CPU TIME: 50031.721914 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.064601 s ] [ CPU TIME: 50032.244279 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 18.143154 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.073413 s ] [ CPU TIME: 50033.362780 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.143364 GB ] [ VIRT MEM : 31.989311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 632.073665 s ] [ CPU TIME: 50033.397256 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 66.13227062672377 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4701950181 0.006989 0.473E-10 + 1 -263.4701950183 0.006989 0.171E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 45.638977 GB ] [ VIRT MEM : 89.754124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1401.913231 s ] [ CPU TIME: 126003.388559 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.451420 GB ] [ VIRT MEM : 33.035355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1403.125567 s ] [ CPU TIME: 126004.598906 s ] <<<<< .. + +* Energy of state 1 -263.4701950182588 +* S^2 of state 1 0.6988581024467872E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 16.880470 GB ] [ VIRT MEM : 31.316597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.188274 s ] [ CPU TIME: 127792.356273 s ] <<<<< .. + +* Number of generators 41942963 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 18.599289 GB ] [ VIRT MEM : 33.207233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1609.631578 s ] [ CPU TIME: 127793.798873 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 18.917271 GB ] [ VIRT MEM : 33.550987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1609.995506 s ] [ CPU TIME: 127840.349432 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 18.917271 GB ] [ VIRT MEM : 33.550987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1609.996345 s ] [ CPU TIME: 127840.460371 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.521225 GB ] [ VIRT MEM : 28.109707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1621.447915 s ] [ CPU TIME: 128279.366138 s ] <<<<< .. + +* Number of selectors 41942963 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 22.153393 GB ] [ VIRT MEM : 33.922234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1624.016465 s ] [ CPU TIME: 128306.181606 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4701950182588 + +.. >>>>> [ RES MEM : 26.073837 GB ] [ VIRT MEM : 38.144741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1641.538453 s ] [ CPU TIME: 130235.471335 s ] <<<<< .. + +* Number of generators 41942963 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 26.073837 GB ] [ VIRT MEM : 38.144741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1642.386431 s ] [ CPU TIME: 130236.319135 s ] <<<<< .. + +* Number of selectors 41942963 +* pt2_n_tasks_max 870 +* Number of tasks 43711461 +* Number of fragmented tasks 34867 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763518560678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 58.987469 GB ] [ VIRT MEM : 83.298710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1749.781431 s ] [ CPU TIME: 131943.375879 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 86.354698 GB ] [ VIRT MEM : 107.393082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1775.299800 s ] [ CPU TIME: 135080.008681 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.597916 GB ] [ VIRT MEM : 107.053169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1775.424285 s ] [ CPU TIME: 135089.625066 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.755924 GB ] [ VIRT MEM : 107.119568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1775.492653 s ] [ CPU TIME: 135096.734101 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.974140 GB ] [ VIRT MEM : 107.135193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1775.517597 s ] [ CPU TIME: 135099.918686 s ] <<<<< .. + + 3 -263.559267 0.210E-02 0.594202 0.163E-01 0.013853 0.305E-03 1565.3048 + 4 -263.562206 0.352E-02 0.608091 0.187E-01 0.014451 0.687E-03 1939.4002 + 5 -263.561667 0.272E-02 0.605164 0.145E-01 0.014352 0.530E-03 2310.0656 + 6 -263.561040 0.229E-02 0.602103 0.121E-01 0.014229 0.446E-03 2668.9418 + 7 -263.559839 0.229E-02 0.593591 0.135E-01 0.014053 0.416E-03 2986.8234 + 8 -263.561088 0.236E-02 0.601927 0.145E-01 0.014240 0.408E-03 3369.4385 + 9 -263.561029 0.207E-02 0.601553 0.127E-01 0.014226 0.358E-03 3714.1199 + 10 -263.560545 0.191E-02 0.599062 0.116E-01 0.014136 0.332E-03 3825.3237 + 11 -263.560109 0.178E-02 0.596047 0.109E-01 0.014073 0.307E-03 3959.9950 + 12 -263.559418 0.177E-02 0.591792 0.108E-01 0.013958 0.303E-03 4265.7852 + 13 -263.559242 0.163E-02 0.590790 0.100E-01 0.013929 0.280E-03 4458.4833 + 14 -263.559566 0.154E-02 0.593840 0.977E-02 0.013958 0.260E-03 4762.5257 + 15 -263.559395 0.145E-02 0.593127 0.911E-02 0.013922 0.245E-03 5036.8114 + 17 -263.558558 0.141E-02 0.587582 0.886E-02 0.013797 0.237E-03 5150.2453 + 18 -263.558117 0.140E-02 0.584994 0.875E-02 0.013725 0.235E-03 5418.9858 + 19 -263.557752 0.137E-02 0.582995 0.851E-02 0.013663 0.230E-03 5722.3396 + 20 -263.557471 0.133E-02 0.581189 0.828E-02 0.013618 0.223E-03 6056.7279 + 21 -263.557097 0.132E-02 0.578598 0.829E-02 0.013562 0.220E-03 6095.0493 + 22 -263.556803 0.129E-02 0.576743 0.812E-02 0.013514 0.215E-03 6312.5625 + 23 -263.556489 0.128E-02 0.574867 0.799E-02 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35042.3788 + 1159 -263.556146 0.172E-03 0.571682 0.111E-02 0.013429 0.279E-04 35060.2934 + 1160 -263.556153 0.172E-03 0.571722 0.111E-02 0.013430 0.279E-04 35145.9746 + 1167 -263.556154 0.171E-03 0.571735 0.111E-02 0.013430 0.278E-04 35147.1267 + 1175 -263.556167 0.170E-03 0.571799 0.110E-02 0.013432 0.277E-04 35153.2349 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.343243946137364E-002 + ------- + +.. >>>>> [ RES MEM : 32.415386 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37010.447572 s ] [ CPU TIME: 4616447.015067 s ] <<<<< .. + +* Number of generators 41942963 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 32.415386 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37012.336897 s ] [ CPU TIME: 4616448.902967 s ] <<<<< .. + +* Number of selectors 41942963 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9041607528885822 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.47019502 +# PT2 -0.08597201 0.00017030 +# rPT2 -0.08483250 0.00016804 +# +# E+PT2 -263.55616703 0.00017030 +# E+rPT2 -263.55502752 0.00016804 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 6.988581024467872E-003 + E = -263.470195018259 + Variance = 0.571799019275918 +/- 1.102379626861169E-003 + PT norm = 0.115898401461684 +/- 1.195354946014322E-004 + PT2 = -8.597200719634412E-002 +/- 1.702971663252467E-004 + rPT2 = -8.483249977870962E-002 +/- 1.680399794738734E-004 + E+PT2 = -263.556167025455 +/- 1.702971663252467E-004 + E+rPT2 = -263.555027518037 +/- 1.680399794738734E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 33.977898 GB ] [ VIRT MEM : 46.255100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37030.238642 s ] [ CPU TIME: 4618365.023461 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 = 208.270293273480 + Ven = -1030.59981774386 + Vee = 295.593923812125 + Vecp = 0.000000000000000E+000 + T = 263.265405639995 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 33.974152 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37115.832047 s ] [ CPU TIME: 4629320.529064 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37115.848528 s ] [ CPU TIME: 4629322.615099 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37115.896357 s ] [ CPU TIME: 4629328.668562 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 33.974155 GB ] [ VIRT MEM : 46.251328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37116.192536 s ] [ CPU TIME: 4629366.292847 s ] <<<<< .. + +* Number of unique alpha determinants 2380508 +* Number of unique beta determinants 2380588 + +.. >>>>> [ RES MEM : 45.793507 GB ] [ VIRT MEM : 64.052692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38892.231777 s ] [ CPU TIME: 4803970.253305 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 129.9956929273903 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4701950183 0.006989 0.224E-02 + 1 -263.4828302983 0.006762 0.625E-04 + 2 -263.4829977173 0.006713 0.764E-05 + 3 -263.4830191347 0.006732 0.154E-05 + 4 -263.4830240467 0.006743 0.363E-06 + 5 -263.4830251873 0.006736 0.741E-07 + 6 -263.4830254299 0.006732 0.194E-07 + 7 -263.4830254922 0.006732 0.543E-08 + 8 -263.4830255087 0.006731 0.142E-08 + 9 -263.4830255131 0.006731 0.350E-09 + 10 -263.4830255142 0.006730 0.897E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 132.916573 GB ] [ VIRT MEM : 176.348930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54145.224493 s ] [ CPU TIME: 6314553.332010 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 44.791519 GB ] [ VIRT MEM : 62.911411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54153.565993 s ] [ CPU TIME: 6314561.632397 s ] <<<<< .. + +* Energy of state 1 -263.4830255141759 +* S^2 of state 1 0.6730338178857431E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 44.784348 GB ] [ VIRT MEM : 62.911411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54837.004904 s ] [ CPU TIME: 6318579.067787 s ] <<<<< .. + +* Number of generators 83885934 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.876774 GB ] [ VIRT MEM : 55.520813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54866.624909 s ] [ CPU TIME: 6319407.447339 s ] <<<<< .. + +* Number of selectors 83885934 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4830255141759 + +.. >>>>> [ RES MEM : 54.548496 GB ] [ VIRT MEM : 68.989571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54915.581604 s ] [ CPU TIME: 6323886.729810 s ] <<<<< .. + +* Number of generators 83885934 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 54.548496 GB ] [ VIRT MEM : 68.989571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54917.570227 s ] [ CPU TIME: 6323888.718040 s ] <<<<< .. + +* Number of selectors 83885934 +* pt2_n_tasks_max 870 +* Number of tasks 85676952 +* Number of fragmented tasks 35431 +* Number of threads for PT2 128 +* Memory (Gb) 67.16107030279935 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.555890 0.568E-02 0.494719 0.309E-01 0.011183 0.104E-02 3293.4360 + 4 -263.559212 0.527E-02 0.516111 0.313E-01 0.011719 0.910E-03 4075.4586 + 5 -263.561350 0.459E-02 0.531273 0.287E-01 0.012024 0.761E-03 4877.1415 + 6 -263.559349 0.425E-02 0.518428 0.267E-01 0.011702 0.701E-03 5610.0170 + 7 -263.559429 0.356E-02 0.518500 0.224E-01 0.011725 0.587E-03 6353.2071 + 8 -263.558614 0.318E-02 0.512941 0.201E-01 0.011608 0.520E-03 7125.3623 + 9 -263.560149 0.321E-02 0.525389 0.218E-01 0.011805 0.499E-03 7895.8090 + 10 -263.559734 0.289E-02 0.523267 0.196E-01 0.011727 0.452E-03 8059.6654 + 11 -263.559787 0.261E-02 0.523615 0.177E-01 0.011733 0.407E-03 8281.3100 + 12 -263.558819 0.257E-02 0.517821 0.171E-01 0.011567 0.408E-03 8876.9342 + 13 -263.558355 0.241E-02 0.515112 0.160E-01 0.011486 0.384E-03 9310.3509 + 14 -263.558018 0.225E-02 0.512648 0.150E-01 0.011437 0.358E-03 9929.8096 + 15 -263.558638 0.219E-02 0.517410 0.148E-01 0.011517 0.343E-03 10560.2537 + 17 -263.558426 0.193E-02 0.516531 0.130E-01 0.011471 0.302E-03 10847.2610 + 18 -263.558202 0.183E-02 0.513982 0.125E-01 0.011461 0.285E-03 11439.4970 + 19 -263.557778 0.178E-02 0.511676 0.120E-01 0.011384 0.280E-03 12123.1181 + 20 -263.557571 0.170E-02 0.510407 0.115E-01 0.011351 0.268E-03 12751.6166 + 21 -263.557695 0.162E-02 0.510875 0.109E-01 0.011379 0.256E-03 12822.6776 + 22 -263.557466 0.156E-02 0.509229 0.105E-01 0.011346 0.246E-03 13241.8801 + 23 -263.557228 0.151E-02 0.508045 0.101E-01 0.011302 0.239E-03 13549.2670 + 24 -263.557177 0.145E-02 0.507430 0.971E-02 0.011298 0.229E-03 13946.9046 + 25 -263.557826 0.153E-02 0.511046 0.100E-01 0.011412 0.248E-03 14253.9335 + 26 -263.557818 0.147E-02 0.511097 0.960E-02 0.011407 0.238E-03 14286.7898 + 27 -263.558240 0.148E-02 0.514119 0.973E-02 0.011467 0.237E-03 14901.6458 + 28 -263.558452 0.144E-02 0.515551 0.948E-02 0.011499 0.230E-03 15494.1745 + 29 -263.558641 0.140E-02 0.516605 0.921E-02 0.011533 0.225E-03 16063.8744 + 30 -263.558596 0.136E-02 0.516605 0.889E-02 0.011519 0.218E-03 16639.0198 + 31 -263.558547 0.131E-02 0.516406 0.859E-02 0.011509 0.211E-03 16785.9478 + 32 -263.558275 0.130E-02 0.514731 0.849E-02 0.011462 0.209E-03 17335.2869 + 33 -263.558396 0.126E-02 0.515383 0.825E-02 0.011483 0.204E-03 17594.0557 + 34 -263.558545 0.124E-02 0.516731 0.812E-02 0.011499 0.198E-03 18220.7060 + 35 -263.558473 0.120E-02 0.516722 0.788E-02 0.011478 0.194E-03 18386.6911 + 36 -263.558334 0.118E-02 0.515938 0.770E-02 0.011452 0.190E-03 18689.6916 + 37 -263.558391 0.115E-02 0.516461 0.751E-02 0.011458 0.185E-03 18853.4473 + 38 -263.558283 0.112E-02 0.515553 0.736E-02 0.011444 0.181E-03 19019.2965 + 39 -263.558307 0.109E-02 0.515452 0.717E-02 0.011455 0.176E-03 19201.0892 + 40 -263.558376 0.107E-02 0.515851 0.700E-02 0.011466 0.172E-03 19349.4971 + 41 -263.558209 0.105E-02 0.514844 0.690E-02 0.011438 0.170E-03 19843.8327 + 42 -263.558164 0.103E-02 0.514462 0.675E-02 0.011432 0.166E-03 20321.0603 + 43 -263.558073 0.101E-02 0.513754 0.662E-02 0.011421 0.162E-03 20842.5676 + 44 -263.558106 0.985E-03 0.513868 0.647E-02 0.011428 0.159E-03 20895.6790 + 45 -263.557871 0.991E-03 0.512239 0.654E-02 0.011393 0.159E-03 21128.4415 + 46 -263.557755 0.977E-03 0.511976 0.640E-02 0.011365 0.158E-03 21198.9074 + 47 -263.557588 0.970E-03 0.510945 0.634E-02 0.011338 0.157E-03 21687.0001 + 48 -263.557596 0.950E-03 0.511068 0.621E-02 0.011338 0.154E-03 21874.2317 + 49 -263.557360 0.960E-03 0.509533 0.627E-02 0.011300 0.156E-03 22045.4573 + 50 -263.557289 0.942E-03 0.508942 0.616E-02 0.011293 0.153E-03 22466.8158 + 51 -263.557521 0.953E-03 0.510432 0.622E-02 0.011330 0.154E-03 22574.3597 + 52 -263.557542 0.934E-03 0.510685 0.611E-02 0.011333 0.151E-03 22828.4611 + 53 -263.557390 0.929E-03 0.509648 0.608E-02 0.011309 0.150E-03 22883.9002 + 54 -263.557408 0.912E-03 0.509699 0.597E-02 0.011312 0.147E-03 23196.0156 + 55 -263.557287 0.904E-03 0.508630 0.596E-02 0.011300 0.145E-03 23392.0829 + 56 -263.557272 0.887E-03 0.508329 0.586E-02 0.011301 0.143E-03 23458.0625 + 58 -263.557075 0.869E-03 0.506902 0.575E-02 0.011273 0.140E-03 23814.9520 + 59 -263.557102 0.855E-03 0.507116 0.565E-02 0.011276 0.137E-03 23843.9928 + 60 -263.557164 0.843E-03 0.507399 0.557E-02 0.011288 0.135E-03 24047.6042 + 61 -263.557140 0.828E-03 0.507259 0.547E-02 0.011285 0.133E-03 24090.9696 + 62 -263.557050 0.820E-03 0.506684 0.541E-02 0.011271 0.132E-03 24281.8644 + 63 -263.557109 0.809E-03 0.507097 0.534E-02 0.011279 0.130E-03 24619.8943 + 64 -263.557190 0.800E-03 0.507573 0.528E-02 0.011294 0.129E-03 24657.5440 + 65 -263.556990 0.813E-03 0.506301 0.535E-02 0.011262 0.131E-03 24776.2460 + 67 -263.557082 0.802E-03 0.506842 0.529E-02 0.011277 0.129E-03 24956.0858 + 68 -263.557288 0.816E-03 0.508165 0.538E-02 0.011310 0.131E-03 25148.5143 + 69 -263.557536 0.842E-03 0.509831 0.556E-02 0.011348 0.135E-03 25399.1119 + 70 -263.557445 0.835E-03 0.509130 0.552E-02 0.011337 0.133E-03 25454.2674 + 71 -263.557483 0.824E-03 0.509394 0.545E-02 0.011342 0.131E-03 25840.8980 + 72 -263.557738 0.852E-03 0.511094 0.564E-02 0.011381 0.135E-03 25845.9960 + 73 -263.557693 0.841E-03 0.510785 0.557E-02 0.011374 0.134E-03 25898.7697 + 74 -263.557618 0.833E-03 0.510231 0.552E-02 0.011364 0.132E-03 26333.4999 + 75 -263.557635 0.822E-03 0.510287 0.544E-02 0.011366 0.130E-03 26429.0397 + 76 -263.557623 0.811E-03 0.510216 0.537E-02 0.011365 0.129E-03 26523.3911 + 77 -263.557623 0.801E-03 0.510399 0.531E-02 0.011361 0.127E-03 26833.5783 + 78 -263.557606 0.791E-03 0.510277 0.524E-02 0.011359 0.126E-03 26988.6119 + 79 -263.557630 0.781E-03 0.510496 0.518E-02 0.011362 0.124E-03 27034.3536 + 80 -263.557562 0.774E-03 0.510039 0.513E-02 0.011351 0.123E-03 27387.8869 + 81 -263.557587 0.765E-03 0.510227 0.507E-02 0.011355 0.121E-03 27439.0813 + 82 -263.557586 0.756E-03 0.510088 0.501E-02 0.011357 0.120E-03 27670.4095 + 84 -263.557684 0.744E-03 0.510630 0.492E-02 0.011373 0.119E-03 27870.8337 + 85 -263.557917 0.772E-03 0.512043 0.506E-02 0.011413 0.124E-03 27937.7391 + 86 -263.557938 0.763E-03 0.512079 0.500E-02 0.011418 0.122E-03 28216.5096 + 87 -263.557926 0.754E-03 0.511899 0.495E-02 0.011418 0.121E-03 28414.9823 + 88 -263.558001 0.750E-03 0.512520 0.493E-02 0.011428 0.120E-03 28468.2764 + 89 -263.558050 0.743E-03 0.512797 0.488E-02 0.011436 0.119E-03 28607.1587 + 90 -263.558100 0.736E-03 0.513141 0.484E-02 0.011444 0.118E-03 28617.2143 + 91 -263.558044 0.730E-03 0.512836 0.480E-02 0.011435 0.117E-03 29057.0481 + 92 -263.557991 0.724E-03 0.512514 0.476E-02 0.011426 0.116E-03 29147.5327 + 93 -263.557975 0.717E-03 0.512528 0.471E-02 0.011421 0.115E-03 29292.0714 + 94 -263.557920 0.711E-03 0.512156 0.467E-02 0.011412 0.114E-03 29352.5019 + 95 -263.557886 0.704E-03 0.512016 0.462E-02 0.011405 0.113E-03 29400.7873 + 96 -263.557981 0.703E-03 0.512517 0.460E-02 0.011423 0.113E-03 29586.9746 + 97 -263.558087 0.704E-03 0.513108 0.459E-02 0.011442 0.114E-03 29764.8389 + 98 -263.558140 0.699E-03 0.513479 0.456E-02 0.011450 0.113E-03 29880.6532 + 99 -263.558152 0.692E-03 0.513545 0.452E-02 0.011451 0.112E-03 29923.0744 + 100 -263.558033 0.695E-03 0.512756 0.454E-02 0.011432 0.112E-03 29990.6352 + 101 -263.558080 0.690E-03 0.513018 0.450E-02 0.011441 0.111E-03 30124.2870 + 102 -263.558121 0.684E-03 0.513309 0.447E-02 0.011446 0.110E-03 30143.2112 + 103 -263.558134 0.678E-03 0.513427 0.442E-02 0.011448 0.109E-03 30428.5137 diff --git a/output/pyridazine.scf.out b/output/pyridazine.scf.out new file mode 100644 index 0000000..2914da4 --- /dev/null +++ b/output/pyridazine.scf.out @@ -0,0 +1,361 @@ +Date: 11/05/2021 17:27:40 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridazine + + +Task server running : tcp://10.131.10.200:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000869 s ] [ CPU TIME: 0.031266 s ] <<<<< .. + +* mo_num 104 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064556 s ] [ CPU TIME: 2.011834 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065265 s ] [ CPU TIME: 2.105274 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069931 s ] [ CPU TIME: 2.693179 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070769 s ] [ CPU TIME: 2.799013 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071542 s ] [ CPU TIME: 2.896827 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017262 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.323335 s ] [ CPU TIME: 29.487120 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.330731 s ] [ CPU TIME: 29.624878 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.335948 s ] [ CPU TIME: 30.224912 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.379236 s ] [ CPU TIME: 35.713859 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.407238 s ] [ CPU TIME: 39.271070 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017494 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.457233 s ] [ CPU TIME: 45.621112 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.526994 s ] [ CPU TIME: 54.480385 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.530505 s ] [ CPU TIME: 54.924788 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0790 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.671446 s ] [ CPU TIME: 72.796383 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.672217 s ] [ CPU TIME: 72.900025 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.675003 s ] [ CPU TIME: 73.256334 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020157 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.703178 s ] [ CPU TIME: 76.834882 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.717704 s ] [ CPU TIME: 78.681676 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.720427 s ] [ CPU TIME: 79.027766 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.721350 s ] [ CPU TIME: 79.146002 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020702 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.722693 s ] [ CPU TIME: 79.317373 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020702 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.723577 s ] [ CPU TIME: 79.429036 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024296 GB ] [ VIRT MEM : 9.053562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.814176 s ] [ CPU TIME: 84.974138 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 113.952541351318 MB + Number of AO integrals : 9789809 + cpu time : 327.613320000000 s + wall time : 3.23007106781006 s ( x 101.426040827677 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.981160 s ] [ CPU TIME: 410.477631 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.981464 s ] [ CPU TIME: 410.517800 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702932734800 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.013073 s ] [ CPU TIME: 414.535460 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.014017 s ] [ CPU TIME: 414.655770 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.206161 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.014719 s ] [ CPU TIME: 414.745461 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.208088 GB ] [ VIRT MEM : 9.276634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.050012 s ] [ CPU TIME: 419.229069 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215237 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.219306 s ] [ CPU TIME: 440.773938 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.335821 s ] [ CPU TIME: 455.686480 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.347591 s ] [ CPU TIME: 457.181630 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.353195 s ] [ CPU TIME: 457.893519 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215652 GB ] [ VIRT MEM : 9.288734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.359309 s ] [ CPU TIME: 458.670643 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.218262 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.605323 s ] [ CPU TIME: 480.491941 s ] <<<<< .. + + Energy of the guess = -262.669873446632 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -262.6698734467 -0.0000000000 0.0000010604 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.227459 GB ] [ VIRT MEM : 9.291458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.358251 s ] [ CPU TIME: 557.815623 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.227612 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.865057 s ] [ CPU TIME: 614.121450 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.6110135506 + 2 -15.6102202326 + 3 -11.2869424453 + 4 -11.2869172513 + 5 -11.2750632685 + 6 -11.2737711029 + 7 -1.3448934037 + 8 -1.1161954108 + 9 -1.1139907578 + 10 -0.9015292728 + 11 -0.8864631393 + 12 -0.7298064464 + 13 -0.6968475413 + 14 -0.6660339052 + 15 -0.6002276269 + 16 -0.5873658481 + 17 -0.5743639952 + 18 -0.4763652884 + 19 -0.4027580680 + 20 -0.4024084212 + 21 -0.3824363092 + 22 0.0908187937 + 23 0.1172205639 + 24 0.1750537063 + 25 0.2081456248 + 26 0.2340031769 + 27 0.2456082519 + 28 0.3268044447 + 29 0.3740797988 + 30 0.3969899236 + 31 0.4422809407 + 32 0.4695852817 + 33 0.5920027876 + 34 0.6083699810 + 35 0.6321183989 + 36 0.6554429782 + 37 0.6766995792 + 38 0.7074214989 + 39 0.7155889109 + 40 0.7156632158 + 41 0.7476658469 + 42 0.7587877144 + 43 0.8103481747 + 44 0.8266339481 + 45 0.8477390900 + 46 0.9163858050 + 47 0.9292432311 + 48 0.9551186092 + 49 0.9646047829 + 50 1.0273217324 + 51 1.0357960721 + 52 1.0783147929 + 53 1.0874287439 + 54 1.1110477647 + 55 1.1737925975 + 56 1.1768980460 + 57 1.2056965124 + 58 1.2128047993 + 59 1.2457375489 + 60 1.2779171993 + 61 1.2846709357 + 62 1.3471456609 + 63 1.4078847566 + 64 1.4247099542 + 65 1.4922333264 + 66 1.5549724891 + 67 1.6504998641 + 68 1.7001800346 + 69 1.7316475900 + 70 1.7356846770 + 71 1.8224742249 + 72 1.8382617782 + 73 1.8532318998 + 74 1.8782913996 + 75 1.9119935019 + 76 1.9179230529 + 77 1.9402142428 + 78 1.9782863517 + 79 1.9783048791 + 80 2.0382287668 + 81 2.1227022721 + 82 2.1668998026 + 83 2.1745060834 + 84 2.1866646997 + 85 2.2031334504 + 86 2.2626442616 + 87 2.3173359857 + 88 2.3597133832 + 89 2.3864991188 + 90 2.4470881368 + 91 2.6569816633 + 92 2.6959385071 + 93 2.7010327286 + 94 2.7082411866 + 95 2.7794805518 + 96 2.7945945762 + 97 2.9455345866 + 98 3.0032027385 + 99 3.0083826811 + 100 3.0305933756 + 101 3.2051187805 + 102 3.3110015451 + 103 3.4593234222 + 104 3.9122972540 +======== ================ + + +.. >>>>> [ RES MEM : 0.227856 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.871136 s ] [ CPU TIME: 614.807212 s ] <<<<< .. + +* SCF energy -262.6698734466614 + +.. >>>>> [ RES MEM : 0.228329 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.969670 s ] [ CPU TIME: 689.164052 s ] <<<<< .. + +Wall time: 0:00:15 + diff --git a/output/pyridine.fci.out b/output/pyridine.fci.out new file mode 100644 index 0000000..c0bdd2d --- /dev/null +++ b/output/pyridine.fci.out @@ -0,0 +1,4428 @@ +Master : irene6208 +Slaves : irene6213,irene6210,irene6216,irene6218 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyridine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:28:00 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridine + + +Task server running : tcp://10.131.16.49:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.023749 s ] <<<<< .. + +* mo_num 109 + MO map initialized: 17973010 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016285 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148771 s ] [ CPU TIME: 11.398803 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216966 s ] [ CPU TIME: 20.061093 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.225577 s ] [ CPU TIME: 21.155913 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.231511 s ] [ CPU TIME: 21.909962 s ] <<<<< .. + + AO map initialized : 22247785 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016850 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.467716 s ] [ CPU TIME: 51.902488 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016850 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.468577 s ] [ CPU TIME: 52.012626 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016850 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.469404 s ] [ CPU TIME: 52.118098 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016972 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.684500 s ] [ CPU TIME: 67.080042 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.830446 s ] [ CPU TIME: 84.563566 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017033 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.097065 s ] [ CPU TIME: 110.722829 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017033 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.098600 s ] [ CPU TIME: 110.919129 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017239 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.382337 s ] [ CPU TIME: 134.206831 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.479056 s ] [ CPU TIME: 142.414872 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.482482 s ] [ CPU TIME: 142.853981 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.673733 s ] [ CPU TIME: 167.145811 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.850184 s ] [ CPU TIME: 189.554859 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.046247 s ] [ CPU TIME: 214.454350 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 548.509109000000 s + wall time : 5.09577488899231 s ( x 107.639980365865 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.180859 GB ] [ VIRT MEM : 8.971725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.335103 s ] [ CPU TIME: 570.467953 s ] <<<<< .. + + Read mo_coef + Buffers : 44.88361 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.291012 GB ] [ VIRT MEM : 13.256447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.536500 s ] [ CPU TIME: 592.001726 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.291012 GB ] [ VIRT MEM : 13.256447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.540377 s ] [ CPU TIME: 592.498549 s ] <<<<< .. + + 55.65217 % in 2.41188097000122 s 146.372699737549 MB + Molecular integrals provided: + Size of MO map 170.375041961670 MB + Number of MO integrals: 9293757 + cpu time : 360.373104000000 s + wall time : 3.58699393272400 s ( x 100.466605396884 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703587 GB ] [ VIRT MEM : 9.632114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.960563 s ] [ CPU TIME: 936.658881 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703587 GB ] [ VIRT MEM : 9.632114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.985914 s ] [ CPU TIME: 939.878455 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703587 GB ] [ VIRT MEM : 9.632114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.090945 s ] [ CPU TIME: 953.219618 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.703587 GB ] [ VIRT MEM : 9.632114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.091612 s ] [ CPU TIME: 953.305145 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.859856 GB ] [ VIRT MEM : 9.803993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.187724 s ] [ CPU TIME: 955.321508 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.899105 GB ] [ VIRT MEM : 9.846966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.335243 s ] [ CPU TIME: 955.333708 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.899105 GB ] [ VIRT MEM : 9.846966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.335996 s ] [ CPU TIME: 955.334001 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.103119 GB ] [ VIRT MEM : 11.975880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.588217 s ] [ CPU TIME: 986.612260 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.103283 GB ] [ VIRT MEM : 11.975880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.589383 s ] [ CPU TIME: 986.743590 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.103283 GB ] [ VIRT MEM : 11.975880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.595942 s ] [ CPU TIME: 987.452148 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.109528 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.617796 s ] [ CPU TIME: 990.226087 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.109528 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.662407 s ] [ CPU TIME: 995.937085 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.109528 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.669997 s ] [ CPU TIME: 996.901369 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.109528 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.716029 s ] [ CPU TIME: 1002.791169 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.109684 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.717049 s ] [ CPU TIME: 1002.921908 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.109684 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.717326 s ] [ CPU TIME: 1002.956629 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.109684 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.773009 s ] [ CPU TIME: 1010.030479 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402561 GB ] [ VIRT MEM : 12.358273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.068081 s ] [ CPU TIME: 1046.888215 s ] <<<<< .. + +Starting slaves + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.358406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.031227 s ] [ CPU TIME: 1120.239910 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.033339 s ] [ CPU TIME: 1120.395597 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.034324 s ] [ CPU TIME: 1120.523371 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.045623 s ] [ CPU TIME: 1121.961228 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.046630 s ] [ CPU TIME: 1122.086593 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.068871 s ] [ CPU TIME: 1124.911107 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.070037 s ] [ CPU TIME: 1125.059650 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.071165 s ] [ CPU TIME: 1125.205155 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.072484 s ] [ CPU TIME: 1125.372643 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.073762 s ] [ CPU TIME: 1125.536068 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.448853 GB ] [ VIRT MEM : 12.588993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.090942 s ] [ CPU TIME: 1127.392099 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.448853 GB ] [ VIRT MEM : 12.588993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.091565 s ] [ CPU TIME: 1127.473470 s ] <<<<< .. + +* Energy of state 1 -246.7151847067151 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.449013 GB ] [ VIRT MEM : 12.589184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.934697 s ] [ CPU TIME: 1155.673031 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.449013 GB ] [ VIRT MEM : 12.589188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.935634 s ] [ CPU TIME: 1155.794166 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.449013 GB ] [ VIRT MEM : 12.589188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.936779 s ] [ CPU TIME: 1155.940549 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.449013 GB ] [ VIRT MEM : 12.589188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.937772 s ] [ CPU TIME: 1156.066594 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.449913 GB ] [ VIRT MEM : 13.147804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.941058 s ] [ CPU TIME: 1156.486676 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.450142 GB ] [ VIRT MEM : 13.405724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.942584 s ] [ CPU TIME: 1156.680767 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7151847067151 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 103 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.452869 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.262973 s ] [ CPU TIME: 1185.388255 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.452976 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.420678 s ] [ CPU TIME: 1205.532236 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.452976 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.436223 s ] [ CPU TIME: 1205.922521 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.452976 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.438596 s ] [ CPU TIME: 1205.922957 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.452976 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.439555 s ] [ CPU TIME: 1205.923188 s ] <<<<< .. + + Overlap of perturbed states: + 0.509735041036058 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8639558746508645E-13 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.71518471 +# PT2 -0.99332042 0.00000000 +# rPT2 -0.65794354 0.00000000 +# +# E+PT2 -247.70850513 0.00000000 +# E+rPT2 -247.37312825 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.715184706715 + Variance = 2.58524909859537 +/- 0.000000000000000E+000 + PT norm = 0.713957310373707 +/- 0.000000000000000E+000 + PT2 = -0.993320420919913 +/- 0.000000000000000E+000 + rPT2 = -0.657943542357104 +/- 0.000000000000000E+000 + E+PT2 = -247.708505127635 +/- 0.000000000000000E+000 + E+rPT2 = -247.373128249072 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.451496 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.865149 s ] [ CPU TIME: 1206.352926 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 = 206.521977569841 + Ven = -988.248498008051 + Vee = 288.527922044153 + Vecp = 0.000000000000000E+000 + T = 246.483413687342 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.464729 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.129465 s ] [ CPU TIME: 1280.388936 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.464733 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.135536 s ] [ CPU TIME: 1281.152998 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.464733 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.244124 s ] [ CPU TIME: 1294.937362 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.464741 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.069340 s ] [ CPU TIME: 1388.317339 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.465981 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.261021 s ] [ CPU TIME: 1412.829782 s ] <<<<< .. + +* Energy of state 1 -246.7413165459589 +* S^2 of state 1 0.2934262079403785E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.466106 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.833465 s ] [ CPU TIME: 1536.611229 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 2.466106 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.834143 s ] [ CPU TIME: 1536.678766 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7413165459589 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.417970912227464 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3841470297892572E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.74131655 +# PT2 -0.92752929 0.00000000 +# rPT2 -0.65412434 0.00000000 +# +# E+PT2 -247.66884584 0.00000000 +# E+rPT2 -247.39544089 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.934262079403785E-002 + E = -246.741316545959 + Variance = 2.54414003004830 +/- 0.000000000000000E+000 + PT norm = 0.646506699290474 +/- 0.000000000000000E+000 + PT2 = -0.927529293324914 +/- 0.000000000000000E+000 + rPT2 = -0.654124344390024 +/- 0.000000000000000E+000 + E+PT2 = -247.668845839284 +/- 0.000000000000000E+000 + E+rPT2 = -247.395440890349 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.195612682951 + Vee = 288.438005486425 + Vecp = 0.000000000000000E+000 + T = 246.494313080725 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6579 -251.21698719 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.683228 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.989911 s ] [ CPU TIME: 1624.363113 s ] <<<<< .. + +* Energy of state 1 -246.7528365192354 +* S^2 of state 1 0.1266412055923713E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.683346 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.167127 s ] [ CPU TIME: 1646.912237 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 2.683346 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.167781 s ] [ CPU TIME: 1646.999799 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7528365192354 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.387884950975609 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5479139255940128E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.75283652 +# PT2 -0.90147707 0.00000000 +# rPT2 -0.64953299 0.00000000 +# +# E+PT2 -247.65431359 0.00000000 +# E+rPT2 -247.40236951 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.266412055923713E-002 + E = -246.752836519235 + Variance = 2.52378566512291 +/- 0.000000000000000E+000 + PT norm = 0.622804103210319 +/- 0.000000000000000E+000 + PT2 = -0.901477068179794 +/- 0.000000000000000E+000 + rPT2 = -0.649532994464781 +/- 0.000000000000000E+000 + E+PT2 = -247.654313587415 +/- 0.000000000000000E+000 + E+rPT2 = -247.402369513700 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.173640185350 + Vee = 288.397193345949 + Vecp = 0.000000000000000E+000 + T = 246.501632750324 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6541 -248.38255389 + -0.6579 -249.62076897 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.684040 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.574945 s ] [ CPU TIME: 1774.216250 s ] <<<<< .. + +* Energy of state 1 -246.7646291194818 +* S^2 of state 1 0.1729430182266893E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.684147 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.851953 s ] [ CPU TIME: 1910.965808 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + +.. >>>>> [ RES MEM : 2.684147 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.852883 s ] [ CPU TIME: 1911.087302 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7646291194818 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.365116633712881 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7151741145214550E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.76462912 +# PT2 -0.87629223 0.00000000 +# rPT2 -0.64191748 0.00000000 +# +# E+PT2 -247.64092135 0.00000000 +# E+rPT2 -247.40654660 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.729430182266893E-002 + E = -246.764629119482 + Variance = 2.50035779181190 +/- 0.000000000000000E+000 + PT norm = 0.604248817717405 +/- 0.000000000000000E+000 + PT2 = -0.876292225973559 +/- 0.000000000000000E+000 + rPT2 = -0.641917477476042 +/- 0.000000000000000E+000 + E+PT2 = -247.640921345455 +/- 0.000000000000000E+000 + E+rPT2 = -247.406546596958 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.144679005571 + Vee = 288.349344862663 + Vecp = 0.000000000000000E+000 + T = 246.508727453585 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6495 -247.75863599 + -0.6541 -247.96781582 + -0.6579 -248.61100340 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.686451 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.963330 s ] [ CPU TIME: 1999.035582 s ] <<<<< .. + +* Energy of state 1 -246.7747851777185 +* S^2 of state 1 0.5761451099041700E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.686539 GB ] [ VIRT MEM : 13.856953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.967080 s ] [ CPU TIME: 2092.128819 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 2.686539 GB ] [ VIRT MEM : 13.856953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.967551 s ] [ CPU TIME: 2092.192817 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7747851777185 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.350589262694283 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8584913645971130E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.77478518 +# PT2 -0.85714625 0.00000000 +# rPT2 -0.63464613 0.00000000 +# +# E+PT2 -247.63193142 0.00000000 +# E+rPT2 -247.40943131 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.761451099041700E-003 + E = -246.774785177719 + Variance = 2.47751155766089 +/- 0.000000000000000E+000 + PT norm = 0.592105786742777 +/- 0.000000000000000E+000 + PT2 = -0.857146245914071 +/- 0.000000000000000E+000 + rPT2 = -0.634646127871737 +/- 0.000000000000000E+000 + E+PT2 = -247.631931423633 +/- 0.000000000000000E+000 + E+rPT2 = -247.409431305590 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.224727685350 + Vee = 288.382641995498 + Vecp = 0.000000000000000E+000 + T = 246.545322942292 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6419 -247.66120976 + -0.6495 -247.71104789 + -0.6541 -247.84066307 + -0.6579 -248.24418397 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.688953 GB ] [ VIRT MEM : 14.015053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.460353 s ] [ CPU TIME: 2290.037833 s ] <<<<< .. + +* Energy of state 1 -246.7845118030773 +* S^2 of state 1 0.8455799437396608E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.689018 GB ] [ VIRT MEM : 14.015236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.808760 s ] [ CPU TIME: 2326.161535 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 41 +* Number of unique alpha determinants 41 + +.. >>>>> [ RES MEM : 2.689018 GB ] [ VIRT MEM : 14.015236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.809273 s ] [ CPU TIME: 2326.230746 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7845118030773 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.337754053377390 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9959897772723340E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.78451180 +# PT2 -0.83841760 0.00000000 +# rPT2 -0.62673523 0.00000000 +# +# E+PT2 -247.62292940 0.00000000 +# E+rPT2 -247.41124704 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.455799437396608E-003 + E = -246.784511803077 + Variance = 2.45268199386513 +/- 0.000000000000000E+000 + PT norm = 0.581166115131801 +/- 0.000000000000000E+000 + PT2 = -0.838417597310508 +/- 0.000000000000000E+000 + rPT2 = -0.626735232230304 +/- 0.000000000000000E+000 + E+PT2 = -247.622929400388 +/- 0.000000000000000E+000 + E+rPT2 = -247.411247035308 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.266592899375 + Vee = 288.392567167131 + Vecp = 0.000000000000000E+000 + T = 246.567536359326 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6346 -247.55509697 + -0.6419 -247.60475307 + -0.6495 -247.65594253 + -0.6541 -247.75097865 + -0.6579 -248.03143496 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.695461 GB ] [ VIRT MEM : 14.193123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.221833 s ] [ CPU TIME: 2466.164400 s ] <<<<< .. + +* Energy of state 1 -246.7976974212103 +* S^2 of state 1 0.1314793786640234E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.695461 GB ] [ VIRT MEM : 14.193123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.701458 s ] [ CPU TIME: 2521.021810 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 68 +* Number of unique alpha determinants 68 + +.. >>>>> [ RES MEM : 2.695461 GB ] [ VIRT MEM : 14.193123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.702244 s ] [ CPU TIME: 2521.125372 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7976974212103 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.321739325267409 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1179748544028645 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.79769742 +# PT2 -0.81537652 0.00000000 +# rPT2 -0.61689662 0.00000000 +# +# E+PT2 -247.61307394 0.00000000 +# E+rPT2 -247.41459404 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.314793786640234E-002 + E = -246.797697421210 + Variance = 2.42301813342568 +/- 0.000000000000000E+000 + PT norm = 0.567220702431963 +/- 0.000000000000000E+000 + PT2 = -0.815376523289204 +/- 0.000000000000000E+000 + rPT2 = -0.616896620764643 +/- 0.000000000000000E+000 + E+PT2 = -247.613073944500 +/- 0.000000000000000E+000 + E+rPT2 = -247.414594041975 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.284106767460 + Vee = 288.381790440077 + Vecp = 0.000000000000000E+000 + T = 246.582641336331 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6267 -247.62445669 + -0.6346 -247.59510137 + -0.6419 -247.60742345 + -0.6495 -247.63735390 + -0.6541 -247.70268370 + -0.6579 -247.89908457 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.702320 GB ] [ VIRT MEM : 14.408134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.055981 s ] [ CPU TIME: 2809.964439 s ] <<<<< .. + +* Energy of state 1 -246.8176361568312 +* S^2 of state 1 0.2047183876016894E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.702488 GB ] [ VIRT MEM : 14.408134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.462995 s ] [ CPU TIME: 2851.575887 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 129 +* Number of unique alpha determinants 128 + +.. >>>>> [ RES MEM : 2.702488 GB ] [ VIRT MEM : 14.408134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.463654 s ] [ CPU TIME: 2851.664826 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8176361568312 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.300101299896071 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1455261320757024 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.81763616 +# PT2 -0.78208346 0.00000000 +# rPT2 -0.60155579 0.00000000 +# +# E+PT2 -247.59971962 0.00000000 +# E+rPT2 -247.41919194 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.047183876016894E-002 + E = -246.817636156831 + Variance = 2.37501809914256 +/- 0.000000000000000E+000 + PT norm = 0.547815023430420 +/- 0.000000000000000E+000 + PT2 = -0.782083460150998 +/- 0.000000000000000E+000 + rPT2 = -0.601555786624871 +/- 0.000000000000000E+000 + E+PT2 = -247.599719616982 +/- 0.000000000000000E+000 + E+rPT2 = -247.419191943456 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.275325382617 + Vee = 288.342862798780 + Vecp = 0.000000000000000E+000 + T = 246.592848857165 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6169 -247.59948815 + -0.6267 -247.60823278 + -0.6346 -247.59982586 + -0.6419 -247.60495267 + -0.6495 -247.62242470 + -0.6541 -247.66472072 + -0.6579 -247.79503520 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.719288 GB ] [ VIRT MEM : 14.964798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.321553 s ] [ CPU TIME: 3162.637201 s ] <<<<< .. + +* Energy of state 1 -246.8439921010596 +* S^2 of state 1 0.2733524572164613E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.719479 GB ] [ VIRT MEM : 14.964798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.911869 s ] [ CPU TIME: 3244.922284 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 206 +* Number of unique alpha determinants 207 + +.. >>>>> [ RES MEM : 2.719570 GB ] [ VIRT MEM : 14.964798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.912615 s ] [ CPU TIME: 3245.019707 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8439921010596 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.275199214845776 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1810967346139678 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.84399210 +# PT2 -0.74274684 0.00000000 +# rPT2 -0.58245554 0.00000000 +# +# E+PT2 -247.58673894 0.00000000 +# E+rPT2 -247.42644764 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.733524572164613E-002 + E = -246.843992101060 + Variance = 2.31814933103211 +/- 0.000000000000000E+000 + PT norm = 0.524594333600522 +/- 0.000000000000000E+000 + PT2 = -0.742746843649105 +/- 0.000000000000000E+000 + rPT2 = -0.582455537144394 +/- 0.000000000000000E+000 + E+PT2 = -247.586738944709 +/- 0.000000000000000E+000 + E+rPT2 = -247.426447638204 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.354178863442 + Vee = 288.357351532719 + Vecp = 0.000000000000000E+000 + T = 246.630857659823 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6016 -247.64770755 + -0.6169 -247.62754574 + -0.6267 -247.62435017 + -0.6346 -247.61673910 + -0.6419 -247.61667244 + -0.6495 -247.62503304 + -0.6541 -247.65083680 + =========== =================== + +* Number of unique alpha determinants 370 +* Number of unique beta determinants 371 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.471166 s ] [ CPU TIME: 3550.731428 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.477995 s ] [ CPU TIME: 3551.603091 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.512913 s ] [ CPU TIME: 3556.038522 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.514167 s ] [ CPU TIME: 3556.197875 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.516100 s ] [ CPU TIME: 3556.443897 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.516417 s ] [ CPU TIME: 3556.483441 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3883823752403259E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -246.8439921011 0.027335 0.188E-01 + 1 -246.8777965275 0.030104 0.129E-03 + 2 -246.8779683341 0.030643 0.317E-05 + 3 -246.8779725700 0.030629 0.103E-06 + 4 -246.8779727105 0.030614 0.278E-08 + 5 -246.8779727143 0.030612 0.655E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.720497 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.613485 s ] [ CPU TIME: 3568.822275 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.720497 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.613749 s ] [ CPU TIME: 3568.858477 s ] <<<<< .. + +* Energy of state 1 -246.8779727142510 +* S^2 of state 1 0.3061203070650886E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.720608 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.274236 s ] [ CPU TIME: 3638.087655 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.720608 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.319024 s ] [ CPU TIME: 3638.234440 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8779727142510 + +.. >>>>> [ RES MEM : 2.720753 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.365587 s ] [ CPU TIME: 3644.197036 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + +.. >>>>> [ RES MEM : 2.720753 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.413629 s ] [ CPU TIME: 3650.341624 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3595219403505325E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.572129 0.408E-03 2.244654 0.103E-02 0.246177 0.168E-03 1.7277 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.246143051511948 + ------- + +.. >>>>> [ RES MEM : 2.736137 GB ] [ VIRT MEM : 14.994083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.971109 s ] [ CPU TIME: 3939.828732 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.736137 GB ] [ VIRT MEM : 14.994083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.016564 s ] [ CPU TIME: 3945.643623 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2261711747822660 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.87797271 +# PT2 -0.69406150 0.00013453 +# rPT2 -0.55696776 0.00010796 +# +# E+PT2 -247.57203422 0.00013453 +# E+rPT2 -247.43494047 0.00010796 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.061203070650886E-002 + E = -246.877972714251 + Variance = 2.24406229324711 +/- 5.377631774694594E-004 + PT norm = 0.496128059589404 +/- 5.902097159742747E-005 + PT2 = -0.694061504238904 +/- 1.345349628571246E-004 + rPT2 = -0.556967760159476 +/- 1.079610905777576E-004 + E+PT2 = -247.572034218490 +/- 1.345349628571246E-004 + E+rPT2 = -247.434940474410 +/- 1.079610905777576E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.441300543772 + Vee = 288.360317703761 + Vecp = 0.000000000000000E+000 + T = 246.681032555919 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5825 -247.62052888 + -0.6016 -247.63120283 + -0.6169 -247.62642562 + -0.6267 -247.62497047 + -0.6346 -247.62064518 + -0.6419 -247.62009771 + -0.6495 -247.62469229 + =========== =================== + +* Number of unique alpha determinants 643 +* Number of unique beta determinants 643 + +.. >>>>> [ RES MEM : 2.739239 GB ] [ VIRT MEM : 14.994083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.223446 s ] [ CPU TIME: 3972.074475 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7104441523551941E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -246.8779727143 0.030612 0.215E-01 + 1 -246.9215958019 0.037828 0.694E-03 + 2 -246.9219484200 0.037724 0.189E-04 + 3 -246.9219685780 0.037887 0.488E-06 + 4 -246.9219692186 0.037883 0.939E-08 + 5 -246.9219692332 0.037882 0.217E-09 + 6 -246.9219692335 0.037882 0.557E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.741592 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.377640 s ] [ CPU TIME: 3991.681335 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.741592 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.377892 s ] [ CPU TIME: 3991.715731 s ] <<<<< .. + +* Energy of state 1 -246.9219692335485 +* S^2 of state 1 0.3788164018963242E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.741806 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.401268 s ] [ CPU TIME: 4110.498965 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 70 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.741806 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.443852 s ] [ CPU TIME: 4110.694592 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9219692335485 + +.. >>>>> [ RES MEM : 2.741867 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.482124 s ] [ CPU TIME: 4115.596330 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 70 + +.. >>>>> [ RES MEM : 2.741867 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.525399 s ] [ CPU TIME: 4121.133525 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.6050630360841751E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.556654 0.979E-03 2.143055 0.382E-02 0.213962 0.285E-03 2.7713 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.213882212347093 + ------- + +.. >>>>> [ RES MEM : 2.787895 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.305439 s ] [ CPU TIME: 4558.787176 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 70 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.788010 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.375724 s ] [ CPU TIME: 4567.780403 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2834941410334164 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.92196923 +# PT2 -0.63441033 0.00028685 +# rPT2 -0.52262923 0.00023631 +# +# E+PT2 -247.55637956 0.00028685 +# E+rPT2 -247.44459846 0.00023631 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.788164018963242E-002 + E = -246.921969233548 + Variance = 2.14174432879923 +/- 1.222140711201620E-003 + PT norm = 0.462474012618107 +/- 8.646537686945396E-005 + PT2 = -0.634410327585359 +/- 2.868510396756799E-004 + rPT2 = -0.522629231347496 +/- 2.363087923671287E-004 + E+PT2 = -247.556379561134 +/- 2.868510396756799E-004 + E+rPT2 = -247.444598464896 +/- 2.363087923671287E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.451893370609 + Vee = 288.295354734095 + Vecp = 0.000000000000000E+000 + T = 246.712591833124 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5570 -247.59159219 + -0.5825 -247.60272423 + -0.6016 -247.61251066 + -0.6169 -247.61399909 + -0.6267 -247.61507731 + -0.6346 -247.61376357 + -0.6419 -247.61412780 + =========== =================== + +* Number of unique alpha determinants 1142 +* Number of unique beta determinants 1143 + +.. >>>>> [ RES MEM : 2.791832 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.001148 s ] [ CPU TIME: 4647.364396 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1331472396850586E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -246.9219692335 0.037882 0.242E-01 + 1 -246.9768044944 0.042388 0.151E-02 + 2 -246.9773605483 0.041259 0.343E-04 + 3 -246.9774027667 0.041577 0.718E-06 + 4 -246.9774038775 0.041577 0.205E-07 + 5 -246.9774039099 0.041577 0.474E-09 + 6 -246.9774039107 0.041577 0.115E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.795750 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.071766 s ] [ CPU TIME: 4656.377189 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.795925 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.072057 s ] [ CPU TIME: 4656.419068 s ] <<<<< .. + +* Energy of state 1 -246.9774039106653 +* S^2 of state 1 0.4157703448432825E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.796169 GB ] [ VIRT MEM : 15.046391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.397676 s ] [ CPU TIME: 4696.016622 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.796169 GB ] [ VIRT MEM : 15.046391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.446174 s ] [ CPU TIME: 4702.223975 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9774039106653 + +.. >>>>> [ RES MEM : 2.796463 GB ] [ VIRT MEM : 15.046391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.487057 s ] [ CPU TIME: 4707.456523 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + +.. >>>>> [ RES MEM : 2.796463 GB ] [ VIRT MEM : 15.046391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.532915 s ] [ CPU TIME: 4713.325807 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1096140459179878 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.543713 0.119E-02 2.010176 0.505E-02 0.180346 0.456E-03 5.2061 + 27 -247.542864 0.155E-03 2.009624 0.107E-02 0.179922 0.278E-04 6.3248 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.179884908091745 + ------- + +.. >>>>> [ RES MEM : 2.893528 GB ] [ VIRT MEM : 15.144287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.291803 s ] [ CPU TIME: 5690.410941 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.893528 GB ] [ VIRT MEM : 15.144287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.337650 s ] [ CPU TIME: 5696.277799 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3536766057235398 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.97740391 +# PT2 -0.56538943 0.00014227 +# rPT2 -0.47919032 0.00012058 +# +# E+PT2 -247.54279334 0.00014227 +# E+rPT2 -247.45659423 0.00012058 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.157703448432825E-002 + E = -246.977403910665 + Variance = 2.00964492908832 +/- 9.863553446299955E-004 + PT norm = 0.424128409908774 +/- 3.686882807612317E-005 + PT2 = -0.565389426899973 +/- 1.422719179000639E-004 + rPT2 = -0.479190320193509 +/- 1.205811828970366E-004 + E+PT2 = -247.542793337565 +/- 1.422719179000639E-004 + E+rPT2 = -247.456594230859 +/- 1.205811828970366E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.505685639082 + Vee = 288.239507843556 + Vecp = 0.000000000000000E+000 + T = 246.766796315020 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5226 -247.58892386 + -0.5570 -247.58998585 + -0.5825 -247.59566357 + -0.6016 -247.60214578 + -0.6169 -247.60459484 + -0.6267 -247.60631269 + -0.6346 -247.60633681 + =========== =================== + +* Number of unique alpha determinants 1881 +* Number of unique beta determinants 1879 + +.. >>>>> [ RES MEM : 2.894100 GB ] [ VIRT MEM : 15.144287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.927782 s ] [ CPU TIME: 5771.405354 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2436006814241409E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -246.9774039107 0.041577 0.268E-01 + 1 -247.0424064070 0.045592 0.882E-03 + 2 -247.0429710974 0.044670 0.225E-04 + 3 -247.0429997522 0.044802 0.633E-06 + 4 -247.0430007775 0.044780 0.188E-07 + 5 -247.0430008104 0.044778 0.521E-09 + 6 -247.0430008113 0.044778 0.159E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.901493 GB ] [ VIRT MEM : 15.154076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.074232 s ] [ CPU TIME: 5790.081680 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.899097 GB ] [ VIRT MEM : 15.149181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.074928 s ] [ CPU TIME: 5790.176534 s ] <<<<< .. + +* Energy of state 1 -247.0430008113007 +* S^2 of state 1 0.4477833658126034E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.900116 GB ] [ VIRT MEM : 15.149658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.648855 s ] [ CPU TIME: 5860.132220 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.895226 GB ] [ VIRT MEM : 15.144764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.696661 s ] [ CPU TIME: 5866.251210 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -247.0430008113007 + +.. >>>>> [ RES MEM : 2.894970 GB ] [ VIRT MEM : 15.140854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.738667 s ] [ CPU TIME: 5871.627990 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.891384 GB ] [ VIRT MEM : 15.136944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.782833 s ] [ CPU TIME: 5877.280961 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10774 +* Number of fragmented tasks 534 +* Number of threads for PT2 128 +* Memory (Gb) 0.2078953117132187 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.532555 0.513E-03 1.852863 0.492E-03 0.145197 0.224E-03 5.4418 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.145131319688697 + ------- + +.. >>>>> [ RES MEM : 3.129963 GB ] [ VIRT MEM : 15.367908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.079363 s ] [ CPU TIME: 6656.660208 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.129963 GB ] [ VIRT MEM : 15.367908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.123246 s ] [ CPU TIME: 6662.276644 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4340188291320277 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.04300081 +# PT2 -0.48952964 0.00025060 +# rPT2 -0.42748777 0.00021884 +# +# E+PT2 -247.53253045 0.00025060 +# E+rPT2 -247.47048858 0.00021884 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.477833658126034E-002 + E = -247.043000811301 + Variance = 1.85313184439955 +/- 1.339643731290231E-003 + PT norm = 0.380961047469025 +/- 1.237564544656035E-004 + PT2 = -0.489529637638535 +/- 2.505964828813002E-004 + rPT2 = -0.427487772993243 +/- 2.188364588171641E-004 + E+PT2 = -247.532530448939 +/- 2.505964828813002E-004 + E+rPT2 = -247.470488584294 +/- 2.188364588171641E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.469497065874 + Vee = 288.121097196219 + Vecp = 0.000000000000000E+000 + T = 246.783421488513 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4792 -247.58537008 + -0.5226 -247.58682529 + -0.5570 -247.58794440 + -0.5825 -247.59138934 + -0.6016 -247.59570656 + -0.6169 -247.59792683 + -0.6267 -247.59958183 + =========== =================== + +* Number of unique alpha determinants 3123 +* Number of unique beta determinants 3122 + +.. >>>>> [ RES MEM : 3.132404 GB ] [ VIRT MEM : 15.363998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.828471 s ] [ CPU TIME: 6775.803430 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4522250592708588E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.0430008113 0.044778 0.272E-01 + 1 -247.1165254220 0.045793 0.115E-02 + 2 -247.1172275755 0.044438 0.347E-04 + 3 -247.1172722229 0.044684 0.847E-06 + 4 -247.1172735964 0.044685 0.209E-07 + 5 -247.1172736345 0.044684 0.642E-09 + 6 -247.1172736356 0.044684 0.231E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.147045 GB ] [ VIRT MEM : 15.390385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.039476 s ] [ CPU TIME: 6802.749006 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.129951 GB ] [ VIRT MEM : 15.363998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.041932 s ] [ CPU TIME: 6803.066974 s ] <<<<< .. + +* Energy of state 1 -247.1172736355563 +* S^2 of state 1 0.4468437587995325E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.129715 GB ] [ VIRT MEM : 15.368862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.035015 s ] [ CPU TIME: 6908.371254 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.129715 GB ] [ VIRT MEM : 15.368862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.079894 s ] [ CPU TIME: 6914.114273 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -247.1172736355563 + +.. >>>>> [ RES MEM : 3.133400 GB ] [ VIRT MEM : 15.371151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.125698 s ] [ CPU TIME: 6919.977400 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.129669 GB ] [ VIRT MEM : 15.367416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.170159 s ] [ CPU TIME: 6925.667020 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 22050 +* Number of fragmented tasks 785 +* Number of threads for PT2 128 +* Memory (Gb) 0.4043906912207603 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.527166 0.134E-02 1.666040 0.111E-01 0.112344 0.143E-03 6.8642 + 18 -247.528084 0.431E-03 1.670775 0.286E-02 0.112563 0.954E-04 8.0749 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.112556306526250 + ------- + +.. >>>>> [ RES MEM : 3.571915 GB ] [ VIRT MEM : 15.800774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.459600 s ] [ CPU TIME: 8074.708270 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.571915 GB ] [ VIRT MEM : 15.800774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.505722 s ] [ CPU TIME: 8080.610959 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5213097846314885 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.11727364 +# PT2 -0.41077385 0.00042429 +# rPT2 -0.36921623 0.00038137 +# +# E+PT2 -247.52804749 0.00042429 +# E+rPT2 -247.48648987 0.00038137 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.468437587995325E-002 + E = -247.117273635556 + Variance = 1.67054742832412 +/- 2.771098811415346E-003 + PT norm = 0.335494122938466 +/- 1.426869345973601E-004 + PT2 = -0.410773850708382 +/- 4.242925991244847E-004 + rPT2 = -0.369216234988543 +/- 3.813673039607848E-004 + E+PT2 = -247.528047486265 +/- 4.242925991244847E-004 + E+rPT2 = -247.486489870545 +/- 3.813673039607848E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.431699797112 + Vee = 287.989463809524 + Vecp = 0.000000000000000E+000 + T = 246.802984782191 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4275 -247.58787615 + -0.4792 -247.58682974 + -0.5226 -247.58711707 + -0.5570 -247.58766553 + -0.5825 -247.58970917 + -0.6016 -247.59251886 + -0.6169 -247.59420360 + =========== =================== + +* Number of unique alpha determinants 5455 +* Number of unique beta determinants 5455 + +.. >>>>> [ RES MEM : 3.574295 GB ] [ VIRT MEM : 15.800774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.098865 s ] [ CPU TIME: 8155.361629 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8614954352378845E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.1172736356 0.044684 0.262E-01 + 1 -247.1963524540 0.041576 0.122E-02 + 2 -247.1971537943 0.040183 0.367E-04 + 3 -247.1972070829 0.040272 0.749E-06 + 4 -247.1972085135 0.040255 0.217E-07 + 5 -247.1972085555 0.040252 0.707E-09 + 6 -247.1972085568 0.040251 0.261E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.601391 GB ] [ VIRT MEM : 15.854496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.561574 s ] [ CPU TIME: 8214.531086 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.586792 GB ] [ VIRT MEM : 15.822262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.564030 s ] [ CPU TIME: 8214.849940 s ] <<<<< .. + +* Energy of state 1 -247.1972085568220 +* S^2 of state 1 0.4025125749216006E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.567787 GB ] [ VIRT MEM : 15.802681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.827841 s ] [ CPU TIME: 8354.370996 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.570404 GB ] [ VIRT MEM : 15.802681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.888578 s ] [ CPU TIME: 8362.142346 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -247.1972085568220 + +.. >>>>> [ RES MEM : 3.572483 GB ] [ VIRT MEM : 15.806416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.939671 s ] [ CPU TIME: 8368.680622 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.568748 GB ] [ VIRT MEM : 15.802681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.983969 s ] [ CPU TIME: 8374.351040 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 58898 +* Number of fragmented tasks 14464 +* Number of threads for PT2 128 +* Memory (Gb) 0.7973814502358436 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.527523 0.182E-02 1.456864 0.783E-02 0.082996 0.547E-03 8.0763 + 14 -247.527743 0.813E-03 1.456584 0.373E-02 0.083124 0.244E-03 9.0807 + 15 -247.527688 0.758E-03 1.456577 0.347E-02 0.083097 0.229E-03 10.1360 + 19 -247.527463 0.605E-03 1.454512 0.317E-02 0.083073 0.169E-03 11.2459 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.307340328298053E-002 + ------- + +.. >>>>> [ RES MEM : 4.119061 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.493744 s ] [ CPU TIME: 9916.905894 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.119061 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.561596 s ] [ CPU TIME: 9925.590298 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6125239802525164 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.19720856 +# PT2 -0.33025405 0.00060466 +# rPT2 -0.30492305 0.00055828 +# +# E+PT2 -247.52746261 0.00060466 +# E+rPT2 -247.50213161 0.00055828 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.025125749216006E-002 + E = -247.197208556822 + Variance = 1.45451213934273 +/- 3.170765045958928E-003 + PT norm = 0.288224570921670 +/- 2.932283314069474E-004 + PT2 = -0.330254050111031 +/- 6.046617143397087E-004 + rPT2 = -0.304923054254655 +/- 5.582832267017875E-004 + E+PT2 = -247.527462606933 +/- 6.046617143397087E-004 + E+rPT2 = -247.502131611077 +/- 5.582832267017875E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.411953800719 + Vee = 287.852403424966 + Vecp = 0.000000000000000E+000 + T = 246.840364249090 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3692 -247.57631564 + -0.4275 -247.58108001 + -0.4792 -247.58260961 + -0.5226 -247.58371645 + -0.5570 -247.58461224 + -0.5825 -247.58625045 + -0.6016 -247.58835923 + =========== =================== + +* Number of unique alpha determinants 9897 +* Number of unique beta determinants 9897 + +.. >>>>> [ RES MEM : 4.125538 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.246161 s ] [ CPU TIME: 10012.874558 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1668383553624153 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.1972085568 0.040251 0.232E-01 + 1 -247.2752487139 0.030853 0.977E-03 + 2 -247.2760088092 0.029713 0.340E-04 + 3 -247.2760559003 0.029635 0.836E-06 + 4 -247.2760575880 0.029610 0.284E-07 + 5 -247.2760576401 0.029607 0.813E-09 + 6 -247.2760576418 0.029607 0.280E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.198078 GB ] [ VIRT MEM : 16.448128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.357916 s ] [ CPU TIME: 10155.046142 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.168758 GB ] [ VIRT MEM : 16.383667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.361932 s ] [ CPU TIME: 10155.562263 s ] <<<<< .. + +* Energy of state 1 -247.2760576417741 +* S^2 of state 1 0.2960685931151631E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.124920 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.706521 s ] [ CPU TIME: 10262.765796 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.124920 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.764028 s ] [ CPU TIME: 10270.127256 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -247.2760576417741 + +.. >>>>> [ RES MEM : 4.138832 GB ] [ VIRT MEM : 16.354218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.818586 s ] [ CPU TIME: 10277.110609 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.138832 GB ] [ VIRT MEM : 16.354218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.862620 s ] [ CPU TIME: 10282.740186 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 140016 +* Number of fragmented tasks 24263 +* Number of threads for PT2 128 +* Memory (Gb) 1.583362968266010 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.532882 0.234E-02 1.236634 0.779E-02 0.058811 0.609E-03 9.0413 + 6 -247.532390 0.142E-02 1.232388 0.649E-02 0.058700 0.351E-03 10.4110 + 7 -247.532101 0.123E-02 1.231311 0.555E-02 0.058628 0.304E-03 11.9479 + 8 -247.531954 0.107E-02 1.231015 0.479E-02 0.058564 0.270E-03 13.5264 + 9 -247.532300 0.996E-03 1.233880 0.530E-02 0.058601 0.233E-03 14.9576 + 10 -247.532491 0.909E-03 1.235595 0.504E-02 0.058614 0.208E-03 15.9823 + 11 -247.532367 0.830E-03 1.234666 0.464E-02 0.058605 0.188E-03 17.1277 + 12 -247.532468 0.763E-03 1.235123 0.426E-02 0.058628 0.173E-03 18.5877 + 13 -247.532802 0.779E-03 1.237035 0.437E-02 0.058686 0.169E-03 19.7726 + 14 -247.533017 0.752E-03 1.237341 0.405E-02 0.058764 0.175E-03 21.3388 + 15 -247.533072 0.702E-03 1.237177 0.377E-02 0.058790 0.165E-03 22.8001 + 17 -247.533102 0.641E-03 1.237576 0.367E-02 0.058798 0.145E-03 24.1183 + 18 -247.532811 0.672E-03 1.235561 0.402E-02 0.058755 0.143E-03 25.2947 + 19 -247.532760 0.637E-03 1.235569 0.379E-02 0.058739 0.136E-03 26.9483 + 20 -247.532730 0.502E-03 1.235783 0.313E-02 0.058709 0.123E-03 28.1601 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.870846427085157E-002 + ------- + +.. >>>>> [ RES MEM : 5.209763 GB ] [ VIRT MEM : 17.428154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.582115 s ] [ CPU TIME: 13998.325018 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.209763 GB ] [ VIRT MEM : 17.428154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 136.628773 s ] [ CPU TIME: 14004.296323 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6982163719673984 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.27605764 +# PT2 -0.25665310 0.00047745 +# rPT2 -0.24242094 0.00045098 +# +# E+PT2 -247.53271074 0.00047745 +# E+rPT2 -247.51847858 0.00045098 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.960685931151631E-002 + E = -247.276057641774 + Variance = 1.23562466405865 +/- 2.981604585239022E-003 + PT norm = 0.242298296054371 +/- 2.413678454587152E-004 + PT2 = -0.256653101081897 +/- 4.774543049994095E-004 + rPT2 = -0.242420939988100 +/- 4.509780748076285E-004 + E+PT2 = -247.532710742856 +/- 4.774543049994095E-004 + E+rPT2 = -247.518478581762 +/- 4.509780748076285E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.489023534380 + Vee = 287.777506477081 + Vecp = 0.000000000000000E+000 + T = 246.913481845683 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3049 -247.58188200 + -0.3692 -247.57943208 + -0.4275 -247.58093539 + -0.4792 -247.58183874 + -0.5226 -247.58264370 + -0.5570 -247.58335286 + -0.5825 -247.58454634 + =========== =================== + +* Number of unique alpha determinants 19779 +* Number of unique beta determinants 19780 + +.. >>>>> [ RES MEM : 5.222610 GB ] [ VIRT MEM : 17.425304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.752922 s ] [ CPU TIME: 14228.511267 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3334596641361713 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.2760576418 0.029607 0.181E-01 + 1 -247.3438907736 0.017156 0.672E-03 + 2 -247.3445053402 0.016500 0.286E-04 + 3 -247.3445472530 0.016417 0.765E-06 + 4 -247.3445489083 0.016392 0.240E-07 + 5 -247.3445489588 0.016389 0.748E-09 + 6 -247.3445489604 0.016389 0.213E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.349689 GB ] [ VIRT MEM : 17.640160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.632505 s ] [ CPU TIME: 14940.614976 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.213142 GB ] [ VIRT MEM : 17.425304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144.646558 s ] [ CPU TIME: 14942.428841 s ] <<<<< .. + +* Energy of state 1 -247.3445489604101 +* S^2 of state 1 0.1638871158102234E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.208294 GB ] [ VIRT MEM : 17.425304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.258619 s ] [ CPU TIME: 15047.710213 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.208504 GB ] [ VIRT MEM : 17.425304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.352291 s ] [ CPU TIME: 15059.697987 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -247.3445489604101 + +.. >>>>> [ RES MEM : 5.231152 GB ] [ VIRT MEM : 17.446796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.419898 s ] [ CPU TIME: 15068.352540 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.231152 GB ] [ VIRT MEM : 17.446796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.464617 s ] [ CPU TIME: 15074.075079 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 302311 +* Number of fragmented tasks 37265 +* Number of threads for PT2 128 +* Memory (Gb) 3.155326004326343 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.542098 0.192E-02 1.059000 0.107E-01 0.040510 0.705E-03 9.4323 + 15 -247.541663 0.870E-03 1.040832 0.582E-02 0.040859 0.201E-03 11.6564 + 19 -247.541059 0.771E-03 1.036734 0.502E-02 0.040751 0.178E-03 12.9360 + 22 -247.540695 0.665E-03 1.032926 0.465E-02 0.040752 0.144E-03 14.3990 + 25 -247.540312 0.627E-03 1.031035 0.425E-02 0.040671 0.135E-03 15.9763 + 27 -247.540168 0.611E-03 1.030127 0.400E-02 0.040647 0.134E-03 17.0045 + 29 -247.540292 0.635E-03 1.030065 0.438E-02 0.040702 0.133E-03 18.1002 + 30 -247.540292 0.613E-03 1.030368 0.425E-02 0.040690 0.129E-03 19.5442 + 33 -247.540102 0.571E-03 1.029498 0.389E-02 0.040648 0.122E-03 20.5806 + 34 -247.539990 0.565E-03 1.028574 0.388E-02 0.040638 0.119E-03 22.0553 + 37 -247.540041 0.497E-03 1.029054 0.364E-02 0.040646 0.983E-04 23.6141 + 41 -247.540340 0.500E-03 1.030154 0.362E-02 0.040731 0.996E-04 24.9197 + 44 -247.540429 0.473E-03 1.030773 0.340E-02 0.040746 0.948E-04 26.2744 + 47 -247.540636 0.419E-03 1.032228 0.319E-02 0.040774 0.812E-04 27.3596 + 50 -247.540639 0.401E-03 1.032538 0.303E-02 0.040761 0.786E-04 29.6568 + 54 -247.540596 0.378E-03 1.032075 0.289E-02 0.040759 0.741E-04 32.4440 + 63 -247.540663 0.335E-03 1.032414 0.263E-02 0.040776 0.641E-04 33.5490 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.077049544932999E-002 + ------- + +.. >>>>> [ RES MEM : 6.401619 GB ] [ VIRT MEM : 18.874008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181.803949 s ] [ CPU TIME: 19447.804850 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.401619 GB ] [ VIRT MEM : 18.874008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181.848843 s ] [ CPU TIME: 19453.550779 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7695851866198713 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.34454896 +# PT2 -0.19611497 0.00033013 +# rPT2 -0.18843248 0.00031720 +# +# E+PT2 -247.54066393 0.00033013 +# E+rPT2 -247.53298144 0.00031720 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.638871158102234E-002 + E = -247.344548960410 + Variance = 1.03255824705962 +/- 2.589033139086544E-003 + PT norm = 0.201917050912819 +/- 1.567712256510333E-004 + PT2 = -0.196114967971839 +/- 3.301326297402811E-004 + rPT2 = -0.188432482309341 +/- 3.172002196293559E-004 + E+PT2 = -247.540663928382 +/- 3.301326297402811E-004 + E+rPT2 = -247.532981442719 +/- 3.172002196293559E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.574326269775 + Vee = 287.732390237716 + Vecp = 0.000000000000000E+000 + T = 246.975409501808 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2424 -247.58359986 + -0.3049 -247.58279398 + -0.3692 -247.58113240 + -0.4275 -247.58161965 + -0.4792 -247.58206639 + -0.5226 -247.58256486 + -0.5570 -247.58305432 + =========== =================== + +* Number of unique alpha determinants 43228 +* Number of unique beta determinants 43229 + +.. >>>>> [ RES MEM : 4.830643 GB ] [ VIRT MEM : 17.047188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.607317 s ] [ CPU TIME: 19773.270888 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6860341057181358 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3445489604 0.016389 0.110E-01 + 1 -247.3895372129 0.005330 0.263E-03 + 2 -247.3898732353 0.005109 0.111E-04 + 3 -247.3898895682 0.005073 0.370E-06 + 4 -247.3898904115 0.005064 0.170E-07 + 5 -247.3898904444 0.005062 0.607E-09 + 6 -247.3898904458 0.005062 0.198E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.914917 GB ] [ VIRT MEM : 17.289787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.134064 s ] [ CPU TIME: 20936.836271 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.641495 GB ] [ VIRT MEM : 16.860088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.157584 s ] [ CPU TIME: 20939.845659 s ] <<<<< .. + +* Energy of state 1 -247.3898904457704 +* S^2 of state 1 0.5062244458205931E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.636936 GB ] [ VIRT MEM : 16.860088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.850755 s ] [ CPU TIME: 21069.173893 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.632027 GB ] [ VIRT MEM : 16.850334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.994846 s ] [ CPU TIME: 21087.614735 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -247.3898904457704 + +.. >>>>> [ RES MEM : 4.680649 GB ] [ VIRT MEM : 16.895279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.099607 s ] [ CPU TIME: 21101.021677 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.680649 GB ] [ VIRT MEM : 16.895279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.145083 s ] [ CPU TIME: 21106.842911 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 590696 +* Number of fragmented tasks 49248 +* Number of threads for PT2 128 +* Memory (Gb) 6.299252076447010 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.547497 0.127E-02 0.897465 0.104E-01 0.030041 0.185E-03 11.6098 + 7 -247.545650 0.100E-02 0.878631 0.105E-01 0.029968 0.131E-03 13.6543 + 8 -247.545582 0.865E-03 0.879367 0.906E-02 0.029923 0.122E-03 15.0863 + 9 -247.545398 0.763E-03 0.879346 0.785E-02 0.029854 0.124E-03 16.9943 + 10 -247.545394 0.680E-03 0.879592 0.700E-02 0.029844 0.111E-03 18.2041 + 12 -247.545745 0.613E-03 0.882303 0.606E-02 0.029894 0.991E-04 20.6931 + 13 -247.545714 0.563E-03 0.881299 0.565E-02 0.029908 0.921E-04 22.2655 + 14 -247.545446 0.588E-03 0.878711 0.585E-02 0.029894 0.862E-04 23.7434 + 15 -247.545328 0.560E-03 0.878461 0.545E-02 0.029861 0.870E-04 25.8675 + 18 -247.545275 0.536E-03 0.880150 0.507E-02 0.029797 0.917E-04 28.2073 + 19 -247.545106 0.535E-03 0.879156 0.490E-02 0.029766 0.924E-04 29.8045 + 20 -247.545248 0.527E-03 0.880223 0.477E-02 0.029785 0.899E-04 31.7394 + 22 -247.545268 0.490E-03 0.882006 0.451E-02 0.029732 0.855E-04 33.9670 + 24 -247.545403 0.496E-03 0.882455 0.434E-02 0.029759 0.836E-04 35.6994 + 25 -247.545414 0.476E-03 0.882759 0.417E-02 0.029749 0.807E-04 37.2808 + 27 -247.545370 0.442E-03 0.882033 0.391E-02 0.029753 0.749E-04 39.0867 + 28 -247.545538 0.458E-03 0.882775 0.384E-02 0.029792 0.818E-04 40.8643 + 29 -247.545562 0.443E-03 0.882499 0.372E-02 0.029811 0.812E-04 43.2330 + 31 -247.545771 0.454E-03 0.884161 0.370E-02 0.029837 0.808E-04 44.6994 + 32 -247.545676 0.450E-03 0.883672 0.362E-02 0.029819 0.802E-04 46.7826 + 34 -247.545895 0.459E-03 0.884736 0.356E-02 0.029873 0.854E-04 49.1146 + 36 -247.546004 0.443E-03 0.885173 0.338E-02 0.029906 0.845E-04 51.5789 + 38 -247.546398 0.453E-03 0.887398 0.353E-02 0.029990 0.786E-04 53.3255 + 39 -247.546283 0.456E-03 0.886317 0.361E-02 0.029983 0.768E-04 54.4670 + 41 -247.546584 0.485E-03 0.888409 0.374E-02 0.030032 0.853E-04 56.3488 + 42 -247.546658 0.479E-03 0.888926 0.368E-02 0.030042 0.839E-04 57.4921 + 43 -247.546673 0.468E-03 0.888947 0.360E-02 0.030044 0.820E-04 59.0122 + 45 -247.546779 0.464E-03 0.889161 0.349E-02 0.030080 0.854E-04 60.5761 + 47 -247.546906 0.463E-03 0.889967 0.340E-02 0.030103 0.874E-04 62.3510 + 49 -247.546910 0.447E-03 0.890377 0.325E-02 0.030091 0.830E-04 64.7544 + 51 -247.547054 0.450E-03 0.891274 0.327E-02 0.030120 0.830E-04 66.3521 + 53 -247.546976 0.439E-03 0.890613 0.318E-02 0.030113 0.808E-04 67.9828 + 55 -247.546935 0.425E-03 0.889688 0.314E-02 0.030122 0.782E-04 70.0218 + 58 -247.546918 0.411E-03 0.889539 0.305E-02 0.030116 0.753E-04 71.7672 + 60 -247.547121 0.412E-03 0.890127 0.302E-02 0.030179 0.753E-04 73.9841 + 63 -247.546971 0.407E-03 0.889049 0.296E-02 0.030158 0.747E-04 75.6686 + 67 -247.547031 0.389E-03 0.890068 0.289E-02 0.030148 0.712E-04 77.1799 + 69 -247.547073 0.382E-03 0.890245 0.284E-02 0.030154 0.693E-04 79.2870 + 70 -247.547117 0.379E-03 0.890320 0.280E-02 0.030167 0.695E-04 80.8450 + 74 -247.546990 0.349E-03 0.889086 0.266E-02 0.030157 0.595E-04 83.4069 + 77 -247.546945 0.340E-03 0.888993 0.259E-02 0.030144 0.584E-04 86.2537 + 78 -247.546925 0.336E-03 0.888845 0.256E-02 0.030142 0.576E-04 88.7428 + 82 -247.547006 0.323E-03 0.889717 0.251E-02 0.030146 0.549E-04 90.6374 + 86 -247.547090 0.314E-03 0.890645 0.245E-02 0.030151 0.533E-04 93.3446 + 87 -247.547100 0.310E-03 0.890680 0.243E-02 0.030155 0.528E-04 94.7980 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.014893884232933E-002 + ------- + +.. >>>>> [ RES MEM : 5.225983 GB ] [ VIRT MEM : 17.453949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.111194 s ] [ CPU TIME: 33381.456346 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.225983 GB ] [ VIRT MEM : 17.453949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.182681 s ] [ CPU TIME: 33390.605683 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8155466160881489 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.38989045 +# PT2 -0.15719990 0.00030067 +# rPT2 -0.15259919 0.00029187 +# +# E+PT2 -247.54709034 0.00030067 +# E+rPT2 -247.54248964 0.00029187 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 5.062244458205931E-003 + E = -247.389890445770 + Variance = 0.890750934863481 +/- 2.347161240485405E-003 + PT norm = 0.173634497846279 +/- 1.479519657897161E-004 + PT2 = -0.157199898309216 +/- 3.006684975080740E-004 + rPT2 = -0.152599194526062 +/- 2.918689581391620E-004 + E+PT2 = -247.547090344080 +/- 3.006684975080740E-004 + E+rPT2 = -247.542489640296 +/- 2.918689581391620E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.633168997885 + Vee = 287.703531271603 + Vecp = 0.000000000000000E+000 + T = 247.017769710670 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1884 -247.58298113 + -0.2424 -247.58332623 + -0.3049 -247.58292843 + -0.3692 -247.58178101 + -0.4275 -247.58198587 + -0.4792 -247.58224729 + -0.5226 -247.58258792 + =========== =================== + +* Number of unique alpha determinants 87551 +* Number of unique beta determinants 87542 + +.. >>>>> [ RES MEM : 4.976147 GB ] [ VIRT MEM : 17.058052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.089484 s ] [ CPU TIME: 33860.641393 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.377661734819412 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3898904458 0.005062 0.451E-02 + 1 -247.4082877266 0.001934 0.158E-03 + 2 -247.4085907162 0.002031 0.106E-04 + 3 -247.4086198735 0.002132 0.874E-06 + 4 -247.4086218127 0.002152 0.531E-07 + 5 -247.4086219357 0.002154 0.426E-08 + 6 -247.4086219449 0.002154 0.258E-09 + 7 -247.4086219455 0.002154 0.155E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.620491 GB ] [ VIRT MEM : 17.995308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 320.055645 s ] [ CPU TIME: 36444.312110 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.044285 GB ] [ VIRT MEM : 17.135921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 320.105910 s ] [ CPU TIME: 36450.746695 s ] <<<<< .. + +* Energy of state 1 -247.4086219455184 +* S^2 of state 1 0.2154279825734969E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.030193 GB ] [ VIRT MEM : 17.133743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 326.767682 s ] [ CPU TIME: 36613.979120 s ] <<<<< .. + +* Number of generators 655359 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.918945 GB ] [ VIRT MEM : 16.998859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.002990 s ] [ CPU TIME: 36644.097450 s ] <<<<< .. + +* Number of selectors 655359 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -247.4086219455184 + +.. >>>>> [ RES MEM : 5.032993 GB ] [ VIRT MEM : 17.106297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.206343 s ] [ CPU TIME: 36670.123633 s ] <<<<< .. + +* Number of generators 655359 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.032993 GB ] [ VIRT MEM : 17.106297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.253341 s ] [ CPU TIME: 36676.137685 s ] <<<<< .. + +* Number of selectors 655359 +* pt2_n_tasks_max 66 +* Number of tasks 1184442 +* Number of fragmented tasks 55275 +* Number of threads for PT2 128 +* Memory (Gb) 12.58717050377279 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.548782 0.123E-02 0.820196 0.145E-02 0.025823 0.422E-03 25.1760 + 4 -247.547823 0.132E-02 0.812341 0.839E-02 0.025736 0.291E-03 30.2235 + 5 -247.547931 0.101E-02 0.815981 0.744E-02 0.025658 0.235E-03 35.7798 + 6 -247.548520 0.102E-02 0.815707 0.600E-02 0.025883 0.304E-03 39.3787 + 7 -247.548171 0.930E-03 0.814863 0.510E-02 0.025816 0.264E-03 45.2435 + 8 -247.549004 0.118E-02 0.820834 0.759E-02 0.025918 0.251E-03 53.3064 + 9 -247.548488 0.114E-02 0.818208 0.692E-02 0.025802 0.253E-03 58.3103 + 10 -247.548559 0.102E-02 0.819905 0.641E-02 0.025766 0.229E-03 61.6819 + 11 -247.548617 0.918E-03 0.822063 0.619E-02 0.025738 0.208E-03 67.3417 + 12 -247.549087 0.964E-03 0.825769 0.679E-02 0.025785 0.196E-03 72.6286 + 13 -247.549179 0.890E-03 0.825570 0.624E-02 0.025822 0.184E-03 76.2337 + 14 -247.549608 0.931E-03 0.828054 0.630E-02 0.025893 0.184E-03 83.2748 + 15 -247.549572 0.867E-03 0.827600 0.588E-02 0.025899 0.172E-03 89.3596 + 17 -247.549548 0.771E-03 0.828192 0.520E-02 0.025867 0.154E-03 91.3258 + 18 -247.549424 0.737E-03 0.827089 0.503E-02 0.025850 0.146E-03 97.9317 + 19 -247.549448 0.697E-03 0.827563 0.477E-02 0.025835 0.139E-03 103.9518 + 20 -247.549631 0.686E-03 0.829241 0.484E-02 0.025872 0.137E-03 108.4402 + 21 -247.549675 0.648E-03 0.828372 0.441E-02 0.025911 0.135E-03 111.5167 + 22 -247.549579 0.625E-03 0.826977 0.443E-02 0.025922 0.129E-03 116.8798 + 23 -247.549397 0.625E-03 0.825807 0.439E-02 0.025883 0.129E-03 120.9023 + 24 -247.549275 0.611E-03 0.824687 0.435E-02 0.025875 0.124E-03 125.4803 + 25 -247.549190 0.592E-03 0.823544 0.433E-02 0.025874 0.119E-03 130.3012 + 26 -247.549191 0.568E-03 0.823440 0.416E-02 0.025871 0.114E-03 134.0266 + 27 -247.549219 0.547E-03 0.823579 0.400E-02 0.025877 0.110E-03 138.5095 + 28 -247.549223 0.527E-03 0.823329 0.387E-02 0.025883 0.106E-03 143.4856 + 29 -247.549290 0.513E-03 0.823842 0.376E-02 0.025894 0.103E-03 150.2547 + 30 -247.549393 0.506E-03 0.824710 0.374E-02 0.025900 0.996E-04 154.1515 + 31 -247.549536 0.510E-03 0.825255 0.366E-02 0.025929 0.101E-03 158.2588 + 32 -247.549541 0.494E-03 0.825012 0.355E-02 0.025939 0.981E-04 163.1339 + 33 -247.549493 0.481E-03 0.824354 0.350E-02 0.025942 0.951E-04 168.9490 + 34 -247.549466 0.467E-03 0.823871 0.343E-02 0.025944 0.923E-04 173.8416 + 35 -247.549411 0.457E-03 0.823627 0.334E-02 0.025934 0.902E-04 177.5536 + 36 -247.549345 0.449E-03 0.823430 0.325E-02 0.025914 0.899E-04 184.6375 + 37 -247.549457 0.451E-03 0.824675 0.340E-02 0.025917 0.875E-04 187.2044 + 39 -247.549271 0.416E-03 0.823351 0.324E-02 0.025883 0.774E-04 192.9372 + 40 -247.549271 0.405E-03 0.823716 0.318E-02 0.025873 0.761E-04 196.3168 + 41 -247.549241 0.397E-03 0.823399 0.312E-02 0.025870 0.743E-04 201.8548 + 42 -247.549132 0.402E-03 0.822788 0.311E-02 0.025847 0.762E-04 204.8685 + 43 -247.549146 0.393E-03 0.822471 0.305E-02 0.025861 0.757E-04 211.5201 + 44 -247.549136 0.384E-03 0.822625 0.298E-02 0.025852 0.745E-04 217.5900 + 45 -247.549152 0.376E-03 0.822405 0.292E-02 0.025865 0.740E-04 219.6203 + 47 -247.549277 0.373E-03 0.823310 0.287E-02 0.025878 0.723E-04 226.9148 + 48 -247.549274 0.366E-03 0.823338 0.281E-02 0.025873 0.710E-04 228.3004 + 49 -247.549301 0.364E-03 0.823729 0.271E-02 0.025869 0.715E-04 233.1769 + 50 -247.549391 0.368E-03 0.824322 0.273E-02 0.025885 0.718E-04 242.9052 + 52 -247.549412 0.354E-03 0.824070 0.263E-02 0.025898 0.698E-04 245.2121 + 53 -247.549342 0.354E-03 0.823574 0.262E-02 0.025887 0.694E-04 247.6828 + 54 -247.549389 0.351E-03 0.823692 0.258E-02 0.025900 0.692E-04 252.0631 + 55 -247.549390 0.344E-03 0.823659 0.253E-02 0.025901 0.680E-04 255.1277 + 56 -247.549394 0.338E-03 0.823401 0.250E-02 0.025908 0.671E-04 257.3781 + 57 -247.549341 0.336E-03 0.823080 0.247E-02 0.025900 0.663E-04 259.0822 + 58 -247.549275 0.337E-03 0.822470 0.251E-02 0.025896 0.653E-04 263.4641 + 59 -247.549262 0.331E-03 0.822426 0.246E-02 0.025892 0.643E-04 267.0349 + 60 -247.549508 0.339E-03 0.823846 0.245E-02 0.025936 0.650E-04 269.4232 + 61 -247.549463 0.337E-03 0.823292 0.248E-02 0.025937 0.639E-04 270.9534 + 62 -247.549584 0.353E-03 0.823852 0.250E-02 0.025963 0.680E-04 273.9714 + 63 -247.549620 0.349E-03 0.824307 0.250E-02 0.025963 0.669E-04 281.2450 + 65 -247.549676 0.341E-03 0.824386 0.244E-02 0.025978 0.659E-04 283.4439 + 67 -247.549708 0.331E-03 0.824756 0.239E-02 0.025980 0.645E-04 285.3110 + 68 -247.549743 0.328E-03 0.824956 0.236E-02 0.025984 0.637E-04 289.9843 + 69 -247.549709 0.325E-03 0.824669 0.235E-02 0.025978 0.630E-04 295.2965 + 71 -247.549740 0.324E-03 0.824936 0.233E-02 0.025980 0.621E-04 299.5525 + 73 -247.549623 0.309E-03 0.824014 0.232E-02 0.025966 0.568E-04 302.5284 + 74 -247.549646 0.306E-03 0.824384 0.232E-02 0.025966 0.560E-04 308.8812 + 76 -247.549671 0.299E-03 0.824658 0.233E-02 0.025970 0.547E-04 311.8737 + 77 -247.549707 0.298E-03 0.824780 0.230E-02 0.025978 0.546E-04 317.4843 + 78 -247.549782 0.303E-03 0.825204 0.231E-02 0.025991 0.555E-04 322.3760 + 80 -247.549741 0.297E-03 0.824694 0.229E-02 0.025990 0.541E-04 326.4484 + 81 -247.549705 0.296E-03 0.824453 0.227E-02 0.025987 0.536E-04 329.2972 + 82 -247.549711 0.292E-03 0.824568 0.225E-02 0.025985 0.529E-04 334.1901 + 84 -247.549766 0.290E-03 0.824942 0.223E-02 0.025995 0.524E-04 339.4735 + 85 -247.549797 0.288E-03 0.825421 0.226E-02 0.025993 0.518E-04 342.4193 + 86 -247.549755 0.288E-03 0.824921 0.229E-02 0.025993 0.512E-04 346.9530 + 87 -247.549800 0.288E-03 0.825137 0.227E-02 0.026002 0.514E-04 353.3193 + 89 -247.549747 0.289E-03 0.824379 0.219E-02 0.026015 0.521E-04 357.4196 + 91 -247.549758 0.289E-03 0.824380 0.219E-02 0.026017 0.515E-04 360.9946 + 92 -247.549771 0.286E-03 0.824470 0.217E-02 0.026018 0.509E-04 368.6416 + 93 -247.549781 0.283E-03 0.824679 0.216E-02 0.026016 0.504E-04 372.4738 + 95 -247.549773 0.282E-03 0.824588 0.214E-02 0.026014 0.499E-04 374.7951 + 96 -247.549746 0.280E-03 0.824345 0.213E-02 0.026013 0.494E-04 377.1944 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.601600011698508E-002 + ------- + +.. >>>>> [ RES MEM : 3.771126 GB ] [ VIRT MEM : 15.957069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 710.042890 s ] [ CPU TIME: 85041.082271 s ] <<<<< .. + +* Number of generators 655359 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.742462 GB ] [ VIRT MEM : 15.892597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 710.124755 s ] [ CPU TIME: 85051.561424 s ] <<<<< .. + +* Number of selectors 655359 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8344263543449583 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.40862195 +# PT2 -0.14117718 0.00028254 +# rPT2 -0.13759744 0.00027537 +# +# E+PT2 -247.54979912 0.00028254 +# E+rPT2 -247.54621939 0.00027537 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.154279825734969E-003 + E = -247.408621945518 + Variance = 0.824904845719709 +/- 2.180996950706694E-003 + PT norm = 0.161294761591891 +/- 1.517019654705873E-004 + PT2 = -0.141177176779910 +/- 2.825380109489442E-004 + rPT2 = -0.137597441720025 +/- 2.753738839518385E-004 + E+PT2 = -247.549799122298 +/- 2.825380109489442E-004 + E+rPT2 = -247.546219387238 +/- 2.753738839518385E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.656444929764 + Vee = 287.684811949129 + Vecp = 0.000000000000000E+000 + T = 247.041033465275 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1526 -247.58042897 + -0.1884 -247.58225367 + -0.2424 -247.58288279 + -0.3049 -247.58273014 + -0.3692 -247.58188164 + -0.4275 -247.58202547 + -0.4792 -247.58222811 + =========== =================== + +* Number of unique alpha determinants 142927 +* Number of unique beta determinants 142815 + +.. >>>>> [ RES MEM : 3.636055 GB ] [ VIRT MEM : 15.856766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.203448 s ] [ CPU TIME: 85941.758334 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.586295455694199 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4086219455 0.002154 0.215E-02 + 1 -247.4174442232 0.002388 0.211E-03 + 2 -247.4178414063 0.002655 0.240E-04 + 3 -247.4179100793 0.002770 0.242E-05 + 4 -247.4179156095 0.002808 0.219E-06 + 5 -247.4179161659 0.002815 0.221E-07 + 6 -247.4179162182 0.002818 0.212E-08 + 7 -247.4179162231 0.002819 0.223E-09 + 8 -247.4179162237 0.002819 0.181E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.171829 GB ] [ VIRT MEM : 17.920292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.811416 s ] [ CPU TIME: 91301.289551 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.960857 GB ] [ VIRT MEM : 16.201530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 762.926113 s ] [ CPU TIME: 91315.971704 s ] <<<<< .. + +* Energy of state 1 -247.4179162236543 +* S^2 of state 1 0.2819456845543181E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.638931 GB ] [ VIRT MEM : 15.864552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 769.555616 s ] [ CPU TIME: 91484.979217 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.588200 GB ] [ VIRT MEM : 15.770309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 769.965622 s ] [ CPU TIME: 91537.458796 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -247.4179162236543 + +.. >>>>> [ RES MEM : 3.663525 GB ] [ VIRT MEM : 15.775143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 770.416372 s ] [ CPU TIME: 91595.152777 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.673344 GB ] [ VIRT MEM : 15.785889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 770.469583 s ] [ CPU TIME: 91601.965193 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 2201375 +* Number of fragmented tasks 59094 +* Number of threads for PT2 128 +* Memory (Gb) 25.16300739295781 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.553462 0.266E-02 0.803983 0.265E-01 0.024454 0.278E-03 90.7963 + 4 -247.553835 0.183E-02 0.808835 0.186E-01 0.024456 0.187E-03 116.1609 + 5 -247.553816 0.141E-02 0.812210 0.146E-01 0.024357 0.180E-03 141.3392 + 6 -247.553400 0.121E-02 0.809925 0.120E-01 0.024262 0.176E-03 164.5053 + 7 -247.553274 0.103E-02 0.808688 0.101E-01 0.024252 0.148E-03 188.9349 + 8 -247.553254 0.883E-03 0.809500 0.873E-02 0.024228 0.130E-03 211.5180 + 9 -247.553488 0.812E-03 0.809610 0.767E-02 0.024309 0.141E-03 235.4957 + 10 -247.553469 0.747E-03 0.808966 0.698E-02 0.024322 0.125E-03 250.7273 + 11 -247.553499 0.675E-03 0.810201 0.642E-02 0.024282 0.120E-03 268.4409 + 12 -247.553258 0.663E-03 0.809160 0.595E-02 0.024226 0.124E-03 292.4077 + 13 -247.552909 0.705E-03 0.807524 0.571E-02 0.024153 0.136E-03 312.5264 + 14 -247.553020 0.662E-03 0.807530 0.528E-02 0.024195 0.133E-03 335.6810 + 15 -247.552897 0.628E-03 0.807276 0.491E-02 0.024165 0.127E-03 358.0452 + 16 -247.553020 0.600E-03 0.806816 0.461E-02 0.024219 0.130E-03 359.4026 + 17 -247.552755 0.624E-03 0.804019 0.518E-02 0.024206 0.123E-03 373.1090 + 18 -247.552968 0.626E-03 0.805762 0.519E-02 0.024228 0.118E-03 396.1701 + 19 -247.552885 0.597E-03 0.804578 0.505E-02 0.024237 0.112E-03 420.1097 + 20 -247.552750 0.583E-03 0.803520 0.490E-02 0.024218 0.108E-03 444.3339 + 21 -247.552606 0.539E-03 0.803173 0.468E-02 0.024172 0.994E-04 449.7405 + 22 -247.552723 0.527E-03 0.803483 0.447E-02 0.024198 0.983E-04 468.4231 + 23 -247.552756 0.504E-03 0.803405 0.427E-02 0.024214 0.953E-04 485.3610 + 24 -247.552820 0.487E-03 0.803625 0.409E-02 0.024223 0.917E-04 506.0583 + 25 -247.552811 0.467E-03 0.803098 0.396E-02 0.024234 0.886E-04 521.8679 + 26 -247.552905 0.458E-03 0.804276 0.398E-02 0.024234 0.851E-04 536.0837 + 27 -247.553138 0.500E-03 0.805544 0.404E-02 0.024281 0.946E-04 558.1087 + 28 -247.553027 0.494E-03 0.804803 0.396E-02 0.024263 0.929E-04 581.0952 + 29 -247.552896 0.495E-03 0.803806 0.395E-02 0.024246 0.913E-04 600.5427 + 30 -247.552878 0.478E-03 0.803594 0.382E-02 0.024249 0.882E-04 622.0402 + 31 -247.552927 0.465E-03 0.803652 0.370E-02 0.024267 0.872E-04 638.5749 + 32 -247.552944 0.450E-03 0.803658 0.358E-02 0.024274 0.847E-04 660.1729 + 33 -247.552894 0.439E-03 0.803077 0.352E-02 0.024273 0.821E-04 674.9465 + 34 -247.552932 0.426E-03 0.803535 0.343E-02 0.024272 0.786E-04 697.6823 + 35 -247.552840 0.424E-03 0.802585 0.346E-02 0.024271 0.763E-04 713.5378 + 36 -247.552773 0.417E-03 0.801749 0.347E-02 0.024271 0.742E-04 729.9978 + 37 -247.552874 0.418E-03 0.802205 0.341E-02 0.024292 0.750E-04 744.7712 + 38 -247.552866 0.407E-03 0.802322 0.332E-02 0.024287 0.731E-04 752.4430 + 39 -247.553107 0.465E-03 0.803593 0.347E-02 0.024334 0.852E-04 767.3131 + 40 -247.553108 0.453E-03 0.803550 0.339E-02 0.024333 0.830E-04 781.7879 + 41 -247.553189 0.449E-03 0.804392 0.341E-02 0.024336 0.810E-04 803.5812 + 42 -247.553065 0.455E-03 0.803633 0.341E-02 0.024319 0.808E-04 823.8334 + 43 -247.553134 0.450E-03 0.803739 0.333E-02 0.024340 0.816E-04 847.3505 + 44 -247.553162 0.440E-03 0.804225 0.329E-02 0.024338 0.798E-04 851.3381 + 45 -247.553239 0.437E-03 0.804888 0.329E-02 0.024346 0.784E-04 867.1081 + 46 -247.553320 0.436E-03 0.805207 0.323E-02 0.024365 0.792E-04 872.1392 + 47 -247.553273 0.429E-03 0.804872 0.318E-02 0.024360 0.777E-04 893.5528 + 48 -247.553339 0.421E-03 0.805529 0.312E-02 0.024364 0.760E-04 903.6300 + 49 -247.553354 0.412E-03 0.805771 0.306E-02 0.024360 0.745E-04 919.8628 + 50 -247.553350 0.404E-03 0.805595 0.301E-02 0.024364 0.731E-04 937.4444 + 51 -247.553145 0.446E-03 0.804156 0.328E-02 0.024334 0.776E-04 951.6057 + 52 -247.553205 0.442E-03 0.805022 0.333E-02 0.024332 0.761E-04 966.7505 + 53 -247.553086 0.449E-03 0.804198 0.337E-02 0.024315 0.764E-04 973.5329 + 54 -247.553040 0.443E-03 0.803972 0.332E-02 0.024307 0.754E-04 993.6989 + 55 -247.553034 0.435E-03 0.803793 0.326E-02 0.024311 0.741E-04 1012.9435 + 58 -247.553063 0.414E-03 0.803745 0.311E-02 0.024317 0.703E-04 1034.7387 + 60 -247.553193 0.414E-03 0.804480 0.309E-02 0.024341 0.700E-04 1051.1266 + 61 -247.553172 0.407E-03 0.804376 0.305E-02 0.024337 0.690E-04 1058.8159 + 62 -247.553148 0.402E-03 0.804287 0.300E-02 0.024332 0.681E-04 1071.5610 + 63 -247.553197 0.398E-03 0.804521 0.296E-02 0.024342 0.677E-04 1090.4639 + 64 -247.553251 0.396E-03 0.804668 0.292E-02 0.024356 0.681E-04 1095.1906 + 65 -247.553271 0.390E-03 0.804802 0.287E-02 0.024359 0.671E-04 1099.1504 + 67 -247.553236 0.381E-03 0.804309 0.284E-02 0.024360 0.651E-04 1121.9506 + 68 -247.553273 0.377E-03 0.804462 0.280E-02 0.024368 0.646E-04 1128.9781 + 69 -247.553294 0.372E-03 0.804736 0.277E-02 0.024368 0.637E-04 1148.3761 + 70 -247.553257 0.368E-03 0.804402 0.275E-02 0.024364 0.629E-04 1150.0906 + 71 -247.553134 0.384E-03 0.803553 0.284E-02 0.024346 0.645E-04 1172.6105 + 72 -247.553103 0.384E-03 0.803445 0.282E-02 0.024337 0.643E-04 1174.6382 + 73 -247.553207 0.393E-03 0.804271 0.291E-02 0.024350 0.648E-04 1180.4300 + 74 -247.553189 0.388E-03 0.804059 0.287E-02 0.024349 0.639E-04 1200.2528 + 75 -247.553178 0.383E-03 0.803966 0.284E-02 0.024347 0.630E-04 1209.4801 + 76 -247.553202 0.379E-03 0.804196 0.281E-02 0.024350 0.622E-04 1216.3406 + 77 -247.553184 0.374E-03 0.804209 0.277E-02 0.024345 0.617E-04 1234.0332 + 78 -247.553082 0.383E-03 0.803447 0.284E-02 0.024330 0.626E-04 1249.3575 + 79 -247.553112 0.380E-03 0.803644 0.281E-02 0.024334 0.619E-04 1253.4053 + 80 -247.553133 0.375E-03 0.803827 0.278E-02 0.024337 0.612E-04 1274.1955 + 81 -247.553145 0.371E-03 0.804012 0.275E-02 0.024335 0.604E-04 1279.9363 + 82 -247.553165 0.367E-03 0.804134 0.272E-02 0.024338 0.597E-04 1291.3278 + 83 -247.553196 0.364E-03 0.804549 0.272E-02 0.024337 0.590E-04 1294.8563 + 84 -247.553197 0.359E-03 0.804518 0.269E-02 0.024338 0.583E-04 1313.3253 + 85 -247.553125 0.362E-03 0.804148 0.268E-02 0.024324 0.594E-04 1325.8030 + 86 -247.553106 0.359E-03 0.803845 0.267E-02 0.024327 0.587E-04 1343.7326 + 87 -247.553097 0.354E-03 0.803751 0.261E-02 0.024328 0.584E-04 1358.6824 + 88 -247.553097 0.350E-03 0.803823 0.259E-02 0.024325 0.577E-04 1359.9064 + 89 -247.553102 0.346E-03 0.803724 0.256E-02 0.024330 0.573E-04 1371.5563 + 90 -247.553149 0.346E-03 0.804068 0.255E-02 0.024337 0.570E-04 1378.7399 + 91 -247.553171 0.342E-03 0.804622 0.259E-02 0.024330 0.568E-04 1393.0983 + 92 -247.553161 0.339E-03 0.804807 0.256E-02 0.024323 0.566E-04 1404.0479 + 93 -247.553184 0.336E-03 0.804982 0.254E-02 0.024327 0.561E-04 1418.2053 + 94 -247.553178 0.332E-03 0.804903 0.252E-02 0.024327 0.555E-04 1421.4104 + 95 -247.553189 0.329E-03 0.805055 0.249E-02 0.024326 0.550E-04 1429.1703 + 96 -247.553179 0.326E-03 0.804966 0.247E-02 0.024325 0.544E-04 1441.5634 + 97 -247.553166 0.323E-03 0.804819 0.245E-02 0.024325 0.538E-04 1459.1035 + 98 -247.553140 0.320E-03 0.804679 0.243E-02 0.024321 0.534E-04 1465.8927 + 100 -247.553128 0.315E-03 0.804373 0.241E-02 0.024324 0.524E-04 1475.7024 + 101 -247.553136 0.312E-03 0.804310 0.239E-02 0.024329 0.521E-04 1481.1644 + 102 -247.553120 0.309E-03 0.804314 0.236E-02 0.024323 0.520E-04 1482.2327 + 103 -247.553089 0.309E-03 0.804001 0.238E-02 0.024322 0.515E-04 1500.1007 + 104 -247.553139 0.310E-03 0.804385 0.239E-02 0.024329 0.515E-04 1517.8705 + 105 -247.553200 0.313E-03 0.804957 0.244E-02 0.024335 0.514E-04 1533.8451 + 106 -247.553202 0.310E-03 0.804868 0.242E-02 0.024339 0.510E-04 1536.4759 + 107 -247.553202 0.307E-03 0.804930 0.239E-02 0.024337 0.505E-04 1540.4152 + 108 -247.553212 0.305E-03 0.805052 0.237E-02 0.024336 0.501E-04 1542.5571 + 109 -247.553236 0.303E-03 0.805282 0.236E-02 0.024337 0.496E-04 1551.1535 + 110 -247.553228 0.300E-03 0.805311 0.234E-02 0.024333 0.493E-04 1566.7969 + 111 -247.553247 0.298E-03 0.805483 0.233E-02 0.024334 0.489E-04 1580.3951 + 112 -247.553240 0.295E-03 0.805400 0.231E-02 0.024335 0.485E-04 1586.9580 + 113 -247.553209 0.294E-03 0.805201 0.230E-02 0.024330 0.483E-04 1599.8536 + 114 -247.553256 0.296E-03 0.805408 0.229E-02 0.024339 0.487E-04 1615.1298 + 115 -247.553231 0.294E-03 0.805252 0.227E-02 0.024335 0.485E-04 1627.7885 + 117 -247.553191 0.291E-03 0.804890 0.225E-02 0.024332 0.479E-04 1630.1211 + 118 -247.553159 0.288E-03 0.804666 0.223E-02 0.024327 0.468E-04 1635.8014 + 119 -247.553158 0.285E-03 0.804620 0.222E-02 0.024328 0.464E-04 1638.0693 + 120 -247.553168 0.283E-03 0.804746 0.220E-02 0.024328 0.460E-04 1655.9734 + 121 -247.553209 0.284E-03 0.805046 0.220E-02 0.024334 0.460E-04 1659.1727 + 122 -247.553230 0.282E-03 0.805179 0.219E-02 0.024338 0.458E-04 1670.6633 + 123 -247.553252 0.281E-03 0.805321 0.218E-02 0.024341 0.455E-04 1686.4877 + 124 -247.553279 0.280E-03 0.805459 0.216E-02 0.024347 0.456E-04 1703.6304 + 125 -247.553314 0.280E-03 0.805829 0.218E-02 0.024351 0.453E-04 1719.2648 + 126 -247.553307 0.278E-03 0.805722 0.216E-02 0.024350 0.450E-04 1736.2642 + 127 -247.553271 0.278E-03 0.805597 0.215E-02 0.024342 0.453E-04 1739.2867 + 128 -247.553289 0.276E-03 0.805703 0.213E-02 0.024346 0.451E-04 1755.7450 + 129 -247.553371 0.286E-03 0.806428 0.224E-02 0.024356 0.460E-04 1759.5086 + 131 -247.553380 0.283E-03 0.806391 0.221E-02 0.024361 0.455E-04 1775.7392 + 132 -247.553387 0.280E-03 0.806406 0.220E-02 0.024363 0.452E-04 1777.3971 + 133 -247.553416 0.280E-03 0.806658 0.219E-02 0.024366 0.450E-04 1782.1232 + 134 -247.553380 0.280E-03 0.806309 0.220E-02 0.024363 0.447E-04 1790.1168 + 135 -247.553264 0.286E-03 0.805570 0.223E-02 0.024346 0.463E-04 1795.0243 + 136 -247.553258 0.284E-03 0.805487 0.221E-02 0.024345 0.459E-04 1807.4126 + 137 -247.553238 0.283E-03 0.805368 0.220E-02 0.024342 0.457E-04 1823.0277 + 138 -247.553218 0.282E-03 0.805292 0.219E-02 0.024336 0.458E-04 1837.7581 + 139 -247.553228 0.280E-03 0.805327 0.217E-02 0.024339 0.455E-04 1843.0390 + 140 -247.553271 0.281E-03 0.805614 0.217E-02 0.024345 0.456E-04 1848.2529 + 141 -247.553285 0.280E-03 0.805710 0.216E-02 0.024347 0.454E-04 1853.5752 + 142 -247.553270 0.278E-03 0.805667 0.215E-02 0.024343 0.453E-04 1865.6688 + 143 -247.553246 0.277E-03 0.805512 0.214E-02 0.024339 0.451E-04 1880.9669 + 144 -247.553230 0.276E-03 0.805342 0.213E-02 0.024338 0.448E-04 1892.5949 + 146 -247.553200 0.276E-03 0.805069 0.214E-02 0.024335 0.445E-04 1899.6351 + 147 -247.553191 0.274E-03 0.805040 0.212E-02 0.024332 0.443E-04 1914.4518 + 148 -247.553184 0.273E-03 0.805029 0.211E-02 0.024331 0.440E-04 1920.4456 + 149 -247.553153 0.272E-03 0.804779 0.211E-02 0.024327 0.439E-04 1932.3260 + 150 -247.553135 0.268E-03 0.804975 0.208E-02 0.024314 0.438E-04 1935.4118 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.431423965980387E-002 + ------- + +.. >>>>> [ RES MEM : 5.172142 GB ] [ VIRT MEM : 17.221375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2718.528331 s ] [ CPU TIME: 339097.952532 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.123291 GB ] [ VIRT MEM : 17.167656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2718.619447 s ] [ CPU TIME: 339109.617025 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8418557824788548 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.41791622 +# PT2 -0.13521917 0.00026772 +# rPT2 -0.13200946 0.00026136 +# +# E+PT2 -247.55313539 0.00026772 +# E+rPT2 -247.54992568 0.00026136 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.819456845543181E-003 + E = -247.417916223654 + Variance = 0.804975402728944 +/- 2.077875257655198E-003 + PT norm = 0.155930239722139 +/- 1.405472529603195E-004 + PT2 = -0.135219167981971 +/- 2.677173520933605E-004 + rPT2 = -0.132009458373711 +/- 2.613625211168352E-004 + E+PT2 = -247.553135391636 +/- 2.677173520933605E-004 + E+rPT2 = -247.549925682028 +/- 2.613625211168352E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.673667040232 + Vee = 287.672365323603 + Vecp = 0.000000000000000E+000 + T = 247.061407923133 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1376 -247.63748249 + -0.1526 -247.59375049 + -0.1884 -247.58633023 + -0.2424 -247.58493117 + -0.3049 -247.58414229 + -0.3692 -247.58309665 + -0.4275 -247.58302529 + =========== =================== + +* Number of unique alpha determinants 228179 +* Number of unique beta determinants 228035 + +.. >>>>> [ RES MEM : 4.252106 GB ] [ VIRT MEM : 16.645893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2732.789077 s ] [ CPU TIME: 340794.982548 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.869715079665184 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4179162237 0.002819 0.173E-02 + 1 -247.4253652318 0.003083 0.116E-03 + 2 -247.4255994156 0.003259 0.162E-04 + 3 -247.4256557458 0.003359 0.256E-05 + 4 -247.4256619850 0.003383 0.322E-06 + 5 -247.4256627814 0.003386 0.544E-07 + 6 -247.4256629249 0.003388 0.815E-08 + 7 -247.4256629459 0.003390 0.102E-08 + 8 -247.4256629482 0.003390 0.998E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.892128 GB ] [ VIRT MEM : 20.299503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2833.083133 s ] [ CPU TIME: 352190.940381 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.392082 GB ] [ VIRT MEM : 16.776051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2833.317348 s ] [ CPU TIME: 352208.764212 s ] <<<<< .. + +* Energy of state 1 -247.4256629482209 +* S^2 of state 1 0.3389906273222739E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.375694 GB ] [ VIRT MEM : 16.776051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2847.886503 s ] [ CPU TIME: 352452.255804 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.398811 GB ] [ VIRT MEM : 16.787708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2848.756514 s ] [ CPU TIME: 352535.538296 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -247.4256629482209 + +.. >>>>> [ RES MEM : 4.769684 GB ] [ VIRT MEM : 17.115845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2849.759683 s ] [ CPU TIME: 352661.031200 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.769741 GB ] [ VIRT MEM : 17.115845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2849.886452 s ] [ CPU TIME: 352673.419974 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* Number of tasks 4165378 +* Number of fragmented tasks 62438 +* Number of threads for PT2 128 +* Memory (Gb) 50.31461481917650 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.554485 0.185E-02 0.784345 0.954E-02 0.022605 0.477E-03 264.6547 + 4 -247.554290 0.123E-02 0.782092 0.683E-02 0.022595 0.315E-03 335.8612 + 5 -247.554694 0.103E-02 0.786959 0.733E-02 0.022608 0.239E-03 409.0854 + 6 -247.554459 0.864E-03 0.785494 0.610E-02 0.022554 0.201E-03 477.3780 + 7 -247.554075 0.827E-03 0.781618 0.652E-02 0.022512 0.174E-03 545.9417 + 8 -247.554447 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196 -247.555180 0.262E-03 0.785310 0.192E-02 0.022796 0.430E-04 6529.7918 + 197 -247.555146 0.263E-03 0.785067 0.193E-02 0.022791 0.431E-04 6555.1438 + 198 -247.555156 0.262E-03 0.785219 0.192E-02 0.022790 0.429E-04 6578.5842 + 199 -247.555125 0.262E-03 0.784970 0.192E-02 0.022788 0.423E-04 6584.3457 + 200 -247.555121 0.261E-03 0.784877 0.192E-02 0.022789 0.421E-04 6593.1402 + 201 -247.555126 0.260E-03 0.784933 0.191E-02 0.022789 0.419E-04 6615.3443 + 202 -247.555125 0.258E-03 0.785006 0.190E-02 0.022786 0.418E-04 6625.9929 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.278616477006644E-002 + ------- + +.. >>>>> [ RES MEM : 5.114304 GB ] [ VIRT MEM : 16.885090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9498.545178 s ] [ CPU TIME: 1199501.325008 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.114304 GB ] [ VIRT MEM : 16.885090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9498.631532 s ] [ CPU TIME: 1199506.940866 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8487822189267700 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.42566295 +# PT2 -0.12946197 0.00025827 +# rPT2 -0.12657775 0.00025251 +# +# E+PT2 -247.55512492 0.00025827 +# E+rPT2 -247.55224070 0.00025251 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.389906273222739E-003 + E = -247.425662948221 + Variance = 0.785006243889482 +/- 1.900226248877299E-003 + PT norm = 0.150950868729088 +/- 1.383212377513277E-004 + PT2 = -0.129461971069550 +/- 2.582659851541090E-004 + rPT2 = -0.126577749610697 +/- 2.525122005460154E-004 + E+PT2 = -247.555124919290 +/- 2.582659851541090E-004 + E+rPT2 = -247.552240697832 +/- 2.525122005460154E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.695181083261 + Vee = 287.664464842349 + Vecp = 0.000000000000000E+000 + T = 247.083075722850 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1320 -247.60618864 + -0.1376 -247.62169614 + -0.1526 -247.59887927 + -0.1884 -247.58909480 + -0.2424 -247.58655070 + -0.3049 -247.58533941 + -0.3692 -247.58414864 + =========== =================== + +* Number of unique alpha determinants 370081 +* Number of unique beta determinants 369980 + +.. >>>>> [ RES MEM : 5.543488 GB ] [ VIRT MEM : 17.698872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9535.365317 s ] [ CPU TIME: 1203700.765162 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.286424316465855 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4256629482 0.003390 0.164E-02 + 1 -247.4329341659 0.003718 0.182E-03 + 2 -247.4331246803 0.003790 0.141E-04 + 3 -247.4331783143 0.003912 0.276E-05 + 4 -247.4331855604 0.003938 0.388E-06 + 5 -247.4331864676 0.003945 0.516E-07 + 6 -247.4331865997 0.003953 0.855E-08 + 7 -247.4331866215 0.003957 0.121E-08 + 8 -247.4331866248 0.003959 0.148E-09 + 9 -247.4331866252 0.003959 0.153E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.134426 GB ] [ VIRT MEM : 25.120354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9841.173267 s ] [ CPU TIME: 1239571.351778 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.900005 GB ] [ VIRT MEM : 18.073463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9841.567904 s ] [ CPU TIME: 1239587.527592 s ] <<<<< .. + +* Energy of state 1 -247.4331866251555 +* S^2 of state 1 0.3959341051940026E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.459934 GB ] [ VIRT MEM : 17.600765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9868.208130 s ] [ CPU TIME: 1239961.434852 s ] <<<<< .. + +* Number of generators 5242859 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.363403 GB ] [ VIRT MEM : 17.331913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9869.939342 s ] [ CPU TIME: 1240101.375690 s ] <<<<< .. + +* Number of selectors 5242859 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -247.4331866251555 + +.. >>>>> [ RES MEM : 6.185356 GB ] [ VIRT MEM : 18.077854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9871.699081 s ] [ CPU TIME: 1240313.009155 s ] <<<<< .. + +* Number of generators 5242859 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.185356 GB ] [ VIRT MEM : 18.077854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9871.810101 s ] [ CPU TIME: 1240313.120050 s ] <<<<< .. + +* Number of selectors 5242859 +* pt2_n_tasks_max 525 +* Number of tasks 7811035 +* Number of fragmented tasks 65000 +* Number of threads for PT2 128 +* Memory (Gb) 65.75576877940446 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.556222 0.249E-02 0.762665 0.136E-01 0.021216 0.442E-03 776.7144 + 4 -247.556153 0.167E-02 0.763276 0.917E-02 0.021153 0.304E-03 982.4664 + 5 -247.555221 0.159E-02 0.755731 0.105E-01 0.021022 0.265E-03 1179.8107 + 6 -247.555721 0.138E-02 0.759997 0.957E-02 0.021070 0.219E-03 1388.2355 + 7 -247.555603 0.116E-02 0.756505 0.881E-02 0.021110 0.188E-03 1582.8672 + 8 -247.554764 0.133E-02 0.749357 0.106E-01 0.021010 0.193E-03 1786.4236 + 9 -247.554911 0.117E-02 0.749020 0.931E-02 0.021064 0.178E-03 1982.3886 + 10 -247.554145 0.131E-02 0.743578 0.100E-01 0.020951 0.197E-03 2070.3384 + 11 -247.554096 0.118E-02 0.742700 0.907E-02 0.020956 0.177E-03 2218.2819 + 12 -247.554422 0.117E-02 0.744210 0.850E-02 0.021022 0.186E-03 2408.9194 + 13 -247.554538 0.108E-02 0.745327 0.789E-02 0.021037 0.172E-03 2578.9802 + 14 -247.554701 0.101E-02 0.746036 0.733E-02 0.021073 0.163E-03 2772.8091 + 15 -247.554496 0.961E-03 0.744155 0.708E-02 0.021052 0.153E-03 2951.4644 + 16 -247.554220 0.940E-03 0.742172 0.691E-02 0.021011 0.149E-03 2975.6126 + 17 -247.554711 0.101E-02 0.744626 0.695E-02 0.021113 0.174E-03 3108.0477 + 18 -247.554883 0.970E-03 0.745480 0.660E-02 0.021147 0.167E-03 3298.8081 + 19 -247.554665 0.943E-03 0.743823 0.646E-02 0.021123 0.160E-03 3497.7568 + 20 -247.554513 0.907E-03 0.743250 0.615E-02 0.021088 0.156E-03 3698.0718 + 21 -247.554825 0.918E-03 0.745150 0.616E-02 0.021139 0.157E-03 3756.8519 + 22 -247.554829 0.874E-03 0.745808 0.585E-02 0.021119 0.152E-03 3934.1632 + 23 -247.554656 0.853E-03 0.744351 0.578E-02 0.021101 0.147E-03 4055.4709 + 24 -247.554697 0.818E-03 0.744713 0.554E-02 0.021102 0.140E-03 4213.3402 + 25 -247.554454 0.822E-03 0.743132 0.555E-02 0.021061 0.141E-03 4346.9721 + 26 -247.554556 0.796E-03 0.744266 0.545E-02 0.021067 0.135E-03 4434.5657 + 27 -247.554715 0.782E-03 0.745379 0.536E-02 0.021092 0.132E-03 4618.6242 + 28 -247.555007 0.809E-03 0.747399 0.555E-02 0.021136 0.135E-03 4808.4886 + 29 -247.554928 0.784E-03 0.747242 0.536E-02 0.021110 0.133E-03 4998.4106 + 30 -247.555158 0.792E-03 0.748813 0.541E-02 0.021142 0.132E-03 5182.5705 + 31 -247.555197 0.767E-03 0.749491 0.528E-02 0.021136 0.128E-03 5304.3931 + 32 -247.555401 0.770E-03 0.750873 0.529E-02 0.021167 0.128E-03 5491.3341 + 33 -247.555462 0.749E-03 0.751747 0.521E-02 0.021165 0.124E-03 5593.6038 + 34 -247.555419 0.728E-03 0.751167 0.508E-02 0.021166 0.120E-03 5796.7172 + 35 -247.555508 0.702E-03 0.751487 0.489E-02 0.021191 0.115E-03 5920.1789 + 36 -247.555521 0.682E-03 0.751801 0.476E-02 0.021186 0.112E-03 6061.3155 + 37 -247.555854 0.743E-03 0.753780 0.504E-02 0.021243 0.123E-03 6135.2327 + 38 -247.555779 0.727E-03 0.753046 0.496E-02 0.021238 0.120E-03 6201.9095 + 39 -247.555743 0.709E-03 0.752783 0.484E-02 0.021230 0.117E-03 6315.5136 + 40 -247.555674 0.694E-03 0.752331 0.474E-02 0.021219 0.115E-03 6450.7807 + 41 -247.555685 0.677E-03 0.752059 0.463E-02 0.021230 0.112E-03 6634.5553 + 42 -247.555890 0.692E-03 0.753290 0.468E-02 0.021264 0.115E-03 6810.8803 + 43 -247.555822 0.680E-03 0.753025 0.458E-02 0.021250 0.113E-03 6992.9074 + 44 -247.555924 0.672E-03 0.753632 0.451E-02 0.021269 0.112E-03 7033.9328 + 45 -247.555833 0.663E-03 0.753310 0.442E-02 0.021249 0.111E-03 7184.6304 + 46 -247.555965 0.662E-03 0.754368 0.446E-02 0.021263 0.110E-03 7219.2857 + 47 -247.556007 0.641E-03 0.755006 0.440E-02 0.021258 0.104E-03 7407.6525 + 48 -247.556034 0.628E-03 0.755065 0.430E-02 0.021265 0.102E-03 7520.3984 + 49 -247.556016 0.615E-03 0.755138 0.422E-02 0.021257 0.100E-03 7610.2428 + 50 -247.556064 0.604E-03 0.755352 0.414E-02 0.021270 0.991E-04 7769.9313 + 51 -247.556099 0.593E-03 0.755567 0.406E-02 0.021275 0.973E-04 7891.8891 + 52 -247.556165 0.585E-03 0.755964 0.400E-02 0.021285 0.959E-04 8031.4447 + 53 -247.556074 0.581E-03 0.755301 0.398E-02 0.021274 0.947E-04 8083.8734 + 54 -247.556050 0.571E-03 0.755064 0.391E-02 0.021273 0.930E-04 8221.2904 + 55 -247.556181 0.576E-03 0.756155 0.399E-02 0.021290 0.927E-04 8317.3809 + 56 -247.556268 0.572E-03 0.756990 0.401E-02 0.021296 0.912E-04 8370.6686 + 57 -247.556250 0.562E-03 0.756961 0.394E-02 0.021290 0.898E-04 8380.0031 + 58 -247.556151 0.549E-03 0.756294 0.379E-02 0.021275 0.896E-04 8534.3052 + 59 -247.556155 0.539E-03 0.756125 0.373E-02 0.021282 0.883E-04 8552.9475 + 60 -247.556051 0.540E-03 0.755421 0.374E-02 0.021268 0.879E-04 8631.0611 + 61 -247.556008 0.533E-03 0.755154 0.368E-02 0.021261 0.868E-04 8727.5320 + 62 -247.555959 0.527E-03 0.754732 0.365E-02 0.021257 0.854E-04 8821.7178 + 63 -247.556003 0.520E-03 0.754971 0.360E-02 0.021266 0.846E-04 8977.4947 + 64 -247.556041 0.513E-03 0.755171 0.355E-02 0.021273 0.836E-04 9011.7729 + 65 -247.556055 0.505E-03 0.755247 0.349E-02 0.021275 0.823E-04 9047.2079 + 66 -247.555963 0.506E-03 0.754646 0.349E-02 0.021260 0.824E-04 9056.3121 + 67 -247.555940 0.499E-03 0.754604 0.344E-02 0.021255 0.813E-04 9117.0463 + 68 -247.556045 0.503E-03 0.755163 0.343E-02 0.021275 0.826E-04 9223.9271 + 69 -247.555998 0.498E-03 0.755083 0.337E-02 0.021264 0.831E-04 9350.5567 + 70 -247.556089 0.500E-03 0.755747 0.338E-02 0.021278 0.832E-04 9377.0317 + 71 -247.556056 0.494E-03 0.755483 0.335E-02 0.021274 0.822E-04 9547.3480 + 72 -247.556081 0.487E-03 0.755719 0.331E-02 0.021276 0.811E-04 9579.9596 + 73 -247.556083 0.481E-03 0.755772 0.326E-02 0.021274 0.800E-04 9633.5463 + 74 -247.556059 0.475E-03 0.755709 0.322E-02 0.021266 0.792E-04 9795.7380 + 75 -247.556077 0.469E-03 0.755607 0.318E-02 0.021276 0.787E-04 9856.9059 + 76 -247.556107 0.463E-03 0.756117 0.318E-02 0.021273 0.777E-04 9916.8875 + 77 -247.556049 0.461E-03 0.755662 0.317E-02 0.021266 0.771E-04 10060.2717 + 78 -247.556026 0.455E-03 0.755630 0.313E-02 0.021260 0.763E-04 10194.3544 + 79 -247.556073 0.452E-03 0.756231 0.315E-02 0.021259 0.753E-04 10244.8585 + 80 -247.556124 0.458E-03 0.756398 0.314E-02 0.021271 0.760E-04 10398.5462 + 81 -247.556118 0.452E-03 0.756432 0.310E-02 0.021269 0.751E-04 10423.7524 + 82 -247.556174 0.450E-03 0.756860 0.310E-02 0.021276 0.745E-04 10520.1047 + 83 -247.556146 0.445E-03 0.756617 0.307E-02 0.021273 0.736E-04 10551.0224 + 84 -247.556166 0.441E-03 0.756538 0.303E-02 0.021282 0.734E-04 10677.1534 + 85 -247.556133 0.437E-03 0.756263 0.301E-02 0.021278 0.727E-04 10766.3193 + 86 -247.556114 0.432E-03 0.756023 0.298E-02 0.021278 0.718E-04 10891.0654 + 87 -247.556170 0.430E-03 0.756423 0.298E-02 0.021289 0.719E-04 11022.6166 + 88 -247.556156 0.426E-03 0.756327 0.294E-02 0.021288 0.711E-04 11034.0822 + 89 -247.556153 0.421E-03 0.756259 0.291E-02 0.021289 0.703E-04 11113.8154 + 90 -247.556166 0.416E-03 0.756458 0.289E-02 0.021289 0.695E-04 11142.9883 + 91 -247.556211 0.414E-03 0.757024 0.291E-02 0.021290 0.688E-04 11297.4590 + 92 -247.556223 0.410E-03 0.757138 0.288E-02 0.021292 0.680E-04 11344.8616 + 93 -247.556265 0.408E-03 0.757436 0.286E-02 0.021298 0.676E-04 11447.0978 + 94 -247.556226 0.410E-03 0.757233 0.286E-02 0.021289 0.685E-04 11470.4474 + 95 -247.556327 0.418E-03 0.757793 0.289E-02 0.021308 0.704E-04 11520.2903 + 96 -247.556334 0.414E-03 0.757896 0.286E-02 0.021306 0.696E-04 11604.4971 + 97 -247.556334 0.410E-03 0.758022 0.283E-02 0.021303 0.690E-04 11731.7918 + 98 -247.556313 0.406E-03 0.757933 0.280E-02 0.021298 0.685E-04 11783.7223 + 99 -247.556340 0.403E-03 0.757969 0.277E-02 0.021306 0.683E-04 11795.1029 + 100 -247.556335 0.399E-03 0.758078 0.275E-02 0.021302 0.678E-04 11865.6580 + 101 -247.556363 0.396E-03 0.758255 0.273E-02 0.021306 0.672E-04 11930.4667 + 102 -247.556342 0.392E-03 0.757993 0.271E-02 0.021306 0.666E-04 11934.3697 + 103 -247.556358 0.389E-03 0.758037 0.269E-02 0.021310 0.661E-04 12068.6243 + 104 -247.556352 0.385E-03 0.757916 0.266E-02 0.021311 0.654E-04 12219.4162 + 105 -247.556313 0.384E-03 0.757735 0.264E-02 0.021303 0.653E-04 12353.8487 + 106 -247.556307 0.380E-03 0.757711 0.262E-02 0.021302 0.647E-04 12369.0896 + 107 -247.556299 0.376E-03 0.757538 0.260E-02 0.021303 0.641E-04 12416.7016 + 108 -247.556325 0.374E-03 0.757715 0.258E-02 0.021307 0.636E-04 12428.9594 + 109 -247.556358 0.372E-03 0.758157 0.260E-02 0.021306 0.630E-04 12466.2911 + 110 -247.556368 0.369E-03 0.758272 0.258E-02 0.021306 0.625E-04 12563.7729 + 111 -247.556353 0.366E-03 0.758231 0.255E-02 0.021303 0.620E-04 12685.8306 + 112 -247.556332 0.363E-03 0.758033 0.254E-02 0.021302 0.613E-04 12729.3484 + 113 -247.556334 0.360E-03 0.757965 0.252E-02 0.021303 0.608E-04 12849.5751 + 114 -247.556398 0.362E-03 0.758237 0.251E-02 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0.021307 0.526E-04 15754.9207 + 154 -247.556316 0.314E-03 0.757543 0.217E-02 0.021310 0.524E-04 15878.2279 + 155 -247.556320 0.312E-03 0.757641 0.216E-02 0.021309 0.521E-04 15998.1536 + 156 -247.556324 0.310E-03 0.757654 0.215E-02 0.021310 0.517E-04 16082.6149 + 157 -247.556320 0.308E-03 0.757640 0.213E-02 0.021308 0.514E-04 16173.9799 + 158 -247.556411 0.309E-03 0.758420 0.216E-02 0.021316 0.511E-04 16202.1877 + 159 -247.556413 0.307E-03 0.758491 0.215E-02 0.021315 0.507E-04 16284.8477 + 160 -247.556431 0.306E-03 0.758637 0.214E-02 0.021316 0.504E-04 16357.4116 + 161 -247.556431 0.304E-03 0.758727 0.213E-02 0.021314 0.502E-04 16385.5021 + 162 -247.556429 0.302E-03 0.758882 0.212E-02 0.021310 0.500E-04 16415.4752 + 163 -247.556462 0.302E-03 0.758979 0.211E-02 0.021318 0.504E-04 16541.3262 + 164 -247.556452 0.300E-03 0.758941 0.210E-02 0.021317 0.501E-04 16544.2060 + 165 -247.556503 0.303E-03 0.759306 0.212E-02 0.021324 0.504E-04 16648.4401 + 166 -247.556470 0.303E-03 0.759045 0.212E-02 0.021320 0.502E-04 16664.4860 + 167 -247.556492 0.302E-03 0.759197 0.211E-02 0.021324 0.501E-04 16692.9807 + 168 -247.556478 0.300E-03 0.759104 0.210E-02 0.021321 0.498E-04 16748.2299 + 169 -247.556492 0.299E-03 0.759206 0.209E-02 0.021324 0.496E-04 16857.9110 + 170 -247.556517 0.298E-03 0.759280 0.208E-02 0.021330 0.497E-04 16979.5746 + 171 -247.556508 0.296E-03 0.759193 0.207E-02 0.021329 0.494E-04 17049.5444 + 172 -247.556514 0.295E-03 0.759235 0.206E-02 0.021330 0.491E-04 17165.3236 + 173 -247.556538 0.294E-03 0.759518 0.207E-02 0.021331 0.489E-04 17190.8548 + 174 -247.556574 0.287E-03 0.759759 0.203E-02 0.021336 0.479E-04 17287.3333 + 175 -247.556552 0.287E-03 0.759612 0.202E-02 0.021332 0.478E-04 17395.1797 + 176 -247.556539 0.285E-03 0.759530 0.201E-02 0.021330 0.475E-04 17440.7982 + 177 -247.556537 0.284E-03 0.759525 0.200E-02 0.021330 0.473E-04 17500.5144 + 178 -247.556540 0.282E-03 0.759525 0.199E-02 0.021330 0.470E-04 17508.0731 + 179 -247.556548 0.281E-03 0.759712 0.199E-02 0.021328 0.468E-04 17548.6733 + 180 -247.556576 0.280E-03 0.759894 0.198E-02 0.021333 0.467E-04 17573.0833 + 181 -247.556548 0.280E-03 0.759702 0.198E-02 0.021329 0.466E-04 17689.7614 + 182 -247.556551 0.279E-03 0.759686 0.197E-02 0.021331 0.464E-04 17807.2187 + 183 -247.556554 0.277E-03 0.759763 0.196E-02 0.021330 0.462E-04 17829.3644 + 184 -247.556562 0.276E-03 0.759808 0.195E-02 0.021333 0.460E-04 17841.4873 + 185 -247.556575 0.275E-03 0.759904 0.194E-02 0.021334 0.458E-04 17884.7211 + 186 -247.556575 0.273E-03 0.759889 0.193E-02 0.021335 0.455E-04 17934.1428 + 187 -247.556548 0.273E-03 0.759799 0.192E-02 0.021329 0.457E-04 17958.7906 + 188 -247.556562 0.272E-03 0.759877 0.192E-02 0.021332 0.456E-04 18016.6138 + 189 -247.556554 0.271E-03 0.759757 0.191E-02 0.021333 0.454E-04 18075.8185 + 190 -247.556583 0.271E-03 0.759978 0.191E-02 0.021336 0.453E-04 18176.6636 + 191 -247.556590 0.269E-03 0.760027 0.190E-02 0.021337 0.451E-04 18231.6202 + 192 -247.556555 0.270E-03 0.759743 0.191E-02 0.021334 0.450E-04 18293.3391 + 193 -247.556523 0.269E-03 0.759397 0.191E-02 0.021334 0.443E-04 18340.2267 + 194 -247.556538 0.268E-03 0.759374 0.190E-02 0.021340 0.445E-04 18452.0081 + 195 -247.556523 0.267E-03 0.759220 0.189E-02 0.021338 0.443E-04 18493.2485 + 196 -247.556538 0.266E-03 0.759286 0.188E-02 0.021342 0.442E-04 18536.2373 + 197 -247.556541 0.265E-03 0.759371 0.188E-02 0.021341 0.439E-04 18587.6951 + 198 -247.556523 0.264E-03 0.759193 0.188E-02 0.021339 0.438E-04 18681.6959 + 199 -247.556496 0.264E-03 0.759008 0.188E-02 0.021335 0.437E-04 18713.9642 + 201 -247.556527 0.263E-03 0.759235 0.186E-02 0.021340 0.436E-04 18746.6127 + 202 -247.556498 0.263E-03 0.759033 0.187E-02 0.021336 0.436E-04 18775.1307 + 203 -247.556492 0.262E-03 0.758955 0.186E-02 0.021336 0.434E-04 18866.8368 + 204 -247.556474 0.261E-03 0.758798 0.186E-02 0.021335 0.432E-04 18884.6531 + 205 -247.556478 0.260E-03 0.758906 0.185E-02 0.021333 0.430E-04 18934.7227 + 206 -247.556476 0.259E-03 0.758861 0.184E-02 0.021334 0.428E-04 18959.6094 + 207 -247.556475 0.257E-03 0.758865 0.183E-02 0.021333 0.426E-04 19067.6761 + 208 -247.556466 0.256E-03 0.758807 0.183E-02 0.021332 0.424E-04 19106.5894 + 209 -247.556459 0.255E-03 0.758771 0.181E-02 0.021330 0.423E-04 19112.6232 + 210 -247.556476 0.254E-03 0.758837 0.180E-02 0.021334 0.423E-04 19139.9104 + 211 -247.556483 0.253E-03 0.758801 0.179E-02 0.021337 0.422E-04 19152.7095 + 212 -247.556464 0.252E-03 0.758688 0.179E-02 0.021333 0.421E-04 19193.5620 + 213 -247.556448 0.252E-03 0.758538 0.179E-02 0.021332 0.419E-04 19241.8809 + 214 -247.556472 0.251E-03 0.758729 0.179E-02 0.021335 0.419E-04 19292.1959 + 215 -247.556446 0.252E-03 0.758555 0.179E-02 0.021331 0.419E-04 19394.7635 + 216 -247.556428 0.251E-03 0.758479 0.178E-02 0.021327 0.419E-04 19476.8772 + 217 -247.556435 0.250E-03 0.758525 0.177E-02 0.021328 0.417E-04 19509.7606 + 218 -247.556469 0.251E-03 0.758729 0.178E-02 0.021334 0.419E-04 19596.2110 + 219 -247.556445 0.251E-03 0.758599 0.177E-02 0.021330 0.419E-04 19614.5108 + 220 -247.556473 0.252E-03 0.758817 0.178E-02 0.021333 0.419E-04 19640.0025 + 221 -247.556451 0.251E-03 0.758644 0.178E-02 0.021330 0.418E-04 19710.4764 + 222 -247.556430 0.251E-03 0.758533 0.177E-02 0.021327 0.417E-04 19737.3220 + 223 -247.556404 0.251E-03 0.758338 0.178E-02 0.021323 0.418E-04 19756.7582 + 224 -247.556398 0.250E-03 0.758277 0.177E-02 0.021322 0.416E-04 19839.7452 + 226 -247.556417 0.249E-03 0.758318 0.176E-02 0.021327 0.413E-04 19917.4152 + 227 -247.556354 0.254E-03 0.757724 0.178E-02 0.021319 0.421E-04 19973.0437 + 228 -247.556356 0.253E-03 0.757714 0.177E-02 0.021320 0.420E-04 20062.9843 + 229 -247.556349 0.252E-03 0.757729 0.176E-02 0.021318 0.418E-04 20128.8242 + 230 -247.556319 0.253E-03 0.757575 0.176E-02 0.021313 0.420E-04 20166.0637 + 231 -247.556301 0.252E-03 0.757478 0.176E-02 0.021310 0.420E-04 20227.6130 + 232 -247.556293 0.251E-03 0.757403 0.175E-02 0.021309 0.418E-04 20295.9751 + 233 -247.556297 0.250E-03 0.757415 0.174E-02 0.021310 0.416E-04 20311.7134 + 234 -247.556276 0.250E-03 0.757309 0.174E-02 0.021305 0.417E-04 20363.3760 + 235 -247.556260 0.250E-03 0.757218 0.174E-02 0.021302 0.416E-04 20398.9263 + 236 -247.556278 0.249E-03 0.757404 0.174E-02 0.021304 0.414E-04 20416.1941 + 237 -247.556247 0.250E-03 0.757211 0.174E-02 0.021298 0.416E-04 20463.4818 + 238 -247.556264 0.250E-03 0.757330 0.174E-02 0.021300 0.415E-04 20470.9697 + 239 -247.556253 0.249E-03 0.757246 0.173E-02 0.021299 0.414E-04 20495.4040 + 240 -247.556271 0.248E-03 0.757391 0.173E-02 0.021301 0.412E-04 20518.3732 + 241 -247.556272 0.247E-03 0.757372 0.173E-02 0.021301 0.411E-04 20561.1253 + 242 -247.556263 0.247E-03 0.757369 0.172E-02 0.021299 0.410E-04 20599.6963 + 243 -247.556295 0.248E-03 0.757611 0.173E-02 0.021303 0.410E-04 20609.7277 + 244 -247.556306 0.247E-03 0.757825 0.173E-02 0.021302 0.409E-04 20707.0375 + 245 -247.556329 0.247E-03 0.758096 0.175E-02 0.021303 0.407E-04 20750.1727 + 246 -247.556334 0.246E-03 0.758103 0.174E-02 0.021304 0.405E-04 20757.4113 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.130382810825161E-002 + ------- + +.. >>>>> [ RES MEM : 8.193859 GB ] [ VIRT MEM : 19.768829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30670.195031 s ] [ CPU TIME: 3891111.668519 s ] <<<<< .. + +* Number of generators 5242859 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.214115 GB ] [ VIRT MEM : 19.790314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30670.311025 s ] [ CPU TIME: 3891111.784385 s ] <<<<< .. + +* Number of selectors 5242859 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8562108982466067 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.43318663 +# PT2 -0.12314755 0.00024608 +# rPT2 -0.12057876 0.00024095 +# +# E+PT2 -247.55633418 0.00024608 +# E+rPT2 -247.55376539 0.00024095 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.959341051940026E-003 + E = -247.433186625156 + Variance = 0.758102791366959 +/- 1.740998600236420E-003 + PT norm = 0.145958309486824 +/- 1.388960058558356E-004 + PT2 = -0.123147552159439 +/- 2.460799210692944E-004 + rPT2 = -0.120578762920671 +/- 2.409468311943030E-004 + E+PT2 = -247.556334177315 +/- 2.460799210692944E-004 + E+rPT2 = -247.553765388076 +/- 2.409468311943030E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.718969135761 + Vee = 287.658609536293 + Vecp = 0.000000000000000E+000 + T = 247.105195404471 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1266 -247.58441144 + -0.1320 -247.59425344 + -0.1376 -247.60741854 + -0.1526 -247.59840278 + -0.1884 -247.59020239 + -0.2424 -247.58738689 + -0.3049 -247.58602333 + =========== =================== + +* Number of unique alpha determinants 603901 +* Number of unique beta determinants 603523 + +.. >>>>> [ RES MEM : 8.068089 GB ] [ VIRT MEM : 20.904549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30801.262791 s ] [ CPU TIME: 3905959.278522 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.85748007148504 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4331866252 0.003959 0.168E-02 + 1 -247.4409248065 0.004475 0.109E-03 + 2 -247.4410674718 0.004536 0.929E-05 + 3 -247.4410952438 0.004634 0.154E-05 + 4 -247.4410993962 0.004662 0.213E-06 + 5 -247.4411000093 0.004657 0.336E-07 + 6 -247.4411000893 0.004655 0.499E-08 + 7 -247.4411001015 0.004656 0.753E-09 + 8 -247.4411001035 0.004656 0.143E-09 + 9 -247.4411001039 0.004657 0.253E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.477207 GB ] [ VIRT MEM : 34.912369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31926.307987 s ] [ CPU TIME: 4034986.657205 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.930275 GB ] [ VIRT MEM : 20.732662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31927.339064 s ] [ CPU TIME: 4034996.662370 s ] <<<<< .. + +* Energy of state 1 -247.4411001039016 +* S^2 of state 1 0.4656881530749907E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.921711 GB ] [ VIRT MEM : 20.732662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31981.220545 s ] [ CPU TIME: 4035581.817819 s ] <<<<< .. + +* Number of generators 10485739 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.301468 GB ] [ VIRT MEM : 18.910576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31984.646442 s ] [ CPU TIME: 4035798.231381 s ] <<<<< .. + +* Number of selectors 10485739 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.4411001039016 + +.. >>>>> [ RES MEM : 8.247829 GB ] [ VIRT MEM : 19.890892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31989.420738 s ] [ CPU TIME: 4036310.484348 s ] <<<<< .. + +* Number of generators 10485739 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.169697 GB ] [ VIRT MEM : 19.812759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31989.653350 s ] [ CPU TIME: 4036310.716832 s ] <<<<< .. + +* Number of selectors 10485739 +* pt2_n_tasks_max 870 +* Number of tasks 14259022 +* Number of fragmented tasks 66549 +* Number of threads for PT2 128 +* Memory (Gb) 65.56907811958342 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.560191 0.271E-02 0.743098 0.276E-01 0.020281 0.113E-03 409.5067 + 4 -247.559631 0.192E-02 0.740642 0.187E-01 0.020166 0.147E-03 459.7530 + 5 -247.558185 0.209E-02 0.732637 0.164E-01 0.019895 0.303E-03 523.8969 + 6 -247.557449 0.185E-02 0.727576 0.143E-01 0.019780 0.272E-03 573.0793 + 7 -247.558511 0.191E-02 0.735938 0.148E-01 0.019916 0.269E-03 633.9510 + 8 -247.558188 0.168E-02 0.735230 0.128E-01 0.019842 0.244E-03 684.7792 + 9 -247.558317 0.148E-02 0.737163 0.114E-01 0.019828 0.214E-03 743.2073 + 10 -247.558646 0.136E-02 0.740115 0.106E-01 0.019859 0.194E-03 755.8015 + 11 -247.559165 0.136E-02 0.744231 0.105E-01 0.019932 0.195E-03 789.0878 + 12 -247.558716 0.132E-02 0.741048 0.101E-01 0.019865 0.190E-03 841.7225 + 13 -247.558580 0.122E-02 0.738802 0.957E-02 0.019874 0.175E-03 884.2509 + 14 -247.558152 0.121E-02 0.735579 0.943E-02 0.019816 0.172E-03 940.6378 + 15 -247.558242 0.113E-02 0.735883 0.877E-02 0.019842 0.162E-03 993.5623 + 16 -247.557842 0.113E-02 0.733355 0.859E-02 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0.246E-03 0.738560 0.174E-02 0.020011 0.404E-04 5634.4279 + 264 -247.559016 0.245E-03 0.738669 0.173E-02 0.020010 0.403E-04 5645.1348 + 265 -247.559000 0.245E-03 0.738569 0.173E-02 0.020007 0.402E-04 5662.1372 + 266 -247.558981 0.245E-03 0.738448 0.173E-02 0.020004 0.402E-04 5673.0704 + 267 -247.558985 0.244E-03 0.738465 0.172E-02 0.020005 0.401E-04 5681.5536 + 268 -247.559018 0.245E-03 0.738665 0.173E-02 0.020011 0.404E-04 5697.5071 + 269 -247.559006 0.245E-03 0.738538 0.172E-02 0.020010 0.402E-04 5714.4445 + 271 -247.559004 0.243E-03 0.738515 0.171E-02 0.020009 0.399E-04 5725.7455 + 272 -247.558996 0.242E-03 0.738452 0.171E-02 0.020008 0.398E-04 5744.9691 + 273 -247.558977 0.242E-03 0.738326 0.170E-02 0.020005 0.398E-04 5751.1835 + 275 -247.559006 0.243E-03 0.738567 0.171E-02 0.020009 0.397E-04 5768.5408 + 277 -247.559002 0.241E-03 0.738543 0.170E-02 0.020008 0.394E-04 5798.8178 + 278 -247.558987 0.241E-03 0.738455 0.170E-02 0.020005 0.394E-04 5827.4991 + 281 -247.558990 0.240E-03 0.738450 0.168E-02 0.020007 0.392E-04 5831.2678 + 282 -247.558987 0.239E-03 0.738430 0.168E-02 0.020006 0.391E-04 5838.4122 + 283 -247.558980 0.238E-03 0.738358 0.167E-02 0.020006 0.389E-04 5864.8120 + 286 -247.559003 0.237E-03 0.738411 0.166E-02 0.020013 0.389E-04 5869.0021 + 287 -247.559005 0.236E-03 0.738405 0.166E-02 0.020013 0.388E-04 5878.5453 + 288 -247.559007 0.235E-03 0.738439 0.165E-02 0.020013 0.387E-04 5893.8942 + 289 -247.558981 0.236E-03 0.738263 0.165E-02 0.020009 0.387E-04 5916.1675 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.000366085884481E-002 + ------- + +.. >>>>> [ RES MEM : 9.593521 GB ] [ VIRT MEM : 21.085331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37951.397577 s ] [ CPU TIME: 4715497.627895 s ] <<<<< .. + +* Number of generators 10485739 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.593521 GB ] [ VIRT MEM : 21.085331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37951.656644 s ] [ CPU TIME: 4715497.886836 s ] <<<<< .. + +* Number of selectors 10485739 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.44110010 +# PT2 -0.11784258 0.00023598 +# rPT2 -0.11553152 0.00023135 +# +# E+PT2 -247.55894268 0.00023598 +# E+rPT2 -247.55663163 0.00023135 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.656881530749907E-003 + E = -247.441100103902 + Variance = 0.737983766634196 +/- 1.658030298489606E-003 + PT norm = 0.141434298735649 +/- 1.367469911732970E-004 + PT2 = -0.117842578441454 +/- 2.359766757614362E-004 + rPT2 = -0.115531524996911 +/- 2.313488517901431E-004 + E+PT2 = -247.558942682343 +/- 2.359766757614362E-004 + E+rPT2 = -247.556631628898 +/- 2.313488517901431E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.743107541992 + Vee = 287.652125835702 + Vecp = 0.000000000000000E+000 + T = 247.127904032547 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1206 -247.62224002 + -0.1266 -247.60173008 + -0.1320 -247.60120619 + -0.1376 -247.60779174 + -0.1526 -247.60066334 + -0.1884 -247.59217375 + -0.2424 -247.58869570 + =========== =================== + +Wall time: 10:32:48 + diff --git a/output/pyridine.locfci.out b/output/pyridine.locfci.out new file mode 100644 index 0000000..ab05904 --- /dev/null +++ b/output/pyridine.locfci.out @@ -0,0 +1,7677 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyridine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 24:10:01 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridine + + +Task server running : tcp://10.131.6.32:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000254 s ] [ CPU TIME: 0.030717 s ] <<<<< .. + +* mo_num 109 + MO map initialized: 17973010 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055364 s ] [ CPU TIME: 0.694237 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067505 s ] [ CPU TIME: 2.232731 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075577 s ] [ CPU TIME: 3.258648 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016636 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084321 s ] [ CPU TIME: 4.368848 s ] <<<<< .. + + AO map initialized : 22247785 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088647 s ] [ CPU TIME: 4.911952 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089415 s ] [ CPU TIME: 5.010000 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090147 s ] [ CPU TIME: 5.101641 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094681 s ] [ CPU TIME: 5.618432 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098080 s ] [ CPU TIME: 6.022867 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102017 s ] [ CPU TIME: 6.474547 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103179 s ] [ CPU TIME: 6.621555 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.106421 s ] [ CPU TIME: 7.026989 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.178040 s ] [ CPU TIME: 12.275094 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180583 s ] [ CPU TIME: 12.601606 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183938 s ] [ CPU TIME: 13.029039 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020012 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186983 s ] [ CPU TIME: 13.416333 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020027 GB ] [ VIRT MEM : 8.769909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190007 s ] [ CPU TIME: 13.801084 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 363.657431000000 s + wall time : 3.38239598274231 s ( x 107.514741873943 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.180721 GB ] [ VIRT MEM : 8.973686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.468296 s ] [ CPU TIME: 368.078841 s ] <<<<< .. + + Read mo_coef + Buffers : 44.88361 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.299217 GB ] [ VIRT MEM : 12.869564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.625537 s ] [ CPU TIME: 385.041813 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.299217 GB ] [ VIRT MEM : 12.869564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.633665 s ] [ CPU TIME: 386.077357 s ] <<<<< .. + + 70.43478 % in 3.24143910408020 s 146.305351257324 MB + Molecular integrals provided: + Size of MO map 146.404953002930 MB + Number of MO integrals: 9451338 + cpu time : 393.066327000000 s + wall time : 3.72187185287476 s ( x 105.609849704094 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.497978 GB ] [ VIRT MEM : 9.406906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.190948 s ] [ CPU TIME: 761.382390 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.498047 GB ] [ VIRT MEM : 9.406906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.192436 s ] [ CPU TIME: 761.571844 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.498047 GB ] [ VIRT MEM : 9.406906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.203699 s ] [ CPU TIME: 763.003254 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.498047 GB ] [ VIRT MEM : 9.406906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.209212 s ] [ CPU TIME: 763.701299 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.501007 GB ] [ VIRT MEM : 9.409893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.212963 s ] [ CPU TIME: 764.183273 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.501751 GB ] [ VIRT MEM : 9.413803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.215365 s ] [ CPU TIME: 764.489526 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.501751 GB ] [ VIRT MEM : 9.413803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.216295 s ] [ CPU TIME: 764.607230 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.665119 GB ] [ VIRT MEM : 11.542717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.472218 s ] [ CPU TIME: 796.437261 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.665119 GB ] [ VIRT MEM : 11.542717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.472952 s ] [ CPU TIME: 796.519854 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.665119 GB ] [ VIRT MEM : 11.542717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.483035 s ] [ CPU TIME: 797.608995 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674320 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.606984 s ] [ CPU TIME: 813.182798 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674461 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.685343 s ] [ CPU TIME: 823.214534 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674461 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.686438 s ] [ CPU TIME: 823.354007 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.675850 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.767166 s ] [ CPU TIME: 833.684600 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.675850 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.777931 s ] [ CPU TIME: 835.053233 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.675850 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.778211 s ] [ CPU TIME: 835.089371 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.675850 GB ] [ VIRT MEM : 11.602825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.793449 s ] [ CPU TIME: 837.024570 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681190 GB ] [ VIRT MEM : 11.605812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.853309 s ] [ CPU TIME: 844.629392 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.605946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.920975 s ] [ CPU TIME: 853.211947 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.932417 s ] [ CPU TIME: 854.666195 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.936540 s ] [ CPU TIME: 855.190313 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.940342 s ] [ CPU TIME: 855.672740 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.952375 s ] [ CPU TIME: 857.201961 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.956344 s ] [ CPU TIME: 857.706263 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.975422 s ] [ CPU TIME: 860.129484 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.976147 s ] [ CPU TIME: 860.220081 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.007388 s ] [ CPU TIME: 864.189079 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.681469 GB ] [ VIRT MEM : 11.608932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.008092 s ] [ CPU TIME: 864.278891 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.726372 GB ] [ VIRT MEM : 11.691044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.019421 s ] [ CPU TIME: 865.625584 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.726372 GB ] [ VIRT MEM : 11.691044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.037897 s ] [ CPU TIME: 867.972125 s ] <<<<< .. + +* Energy of state 1 -246.7129128322286 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.193304 s ] [ CPU TIME: 887.716143 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.193951 s ] [ CPU TIME: 887.800563 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.194747 s ] [ CPU TIME: 887.900752 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.195564 s ] [ CPU TIME: 888.004425 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.726532 GB ] [ VIRT MEM : 11.691235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.196216 s ] [ CPU TIME: 888.087385 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.726749 GB ] [ VIRT MEM : 11.691326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.197166 s ] [ CPU TIME: 888.208115 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7129128322286 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 103 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.733116 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.296246 s ] [ CPU TIME: 898.998107 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.733414 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.462088 s ] [ CPU TIME: 914.290153 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.733414 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.462596 s ] [ CPU TIME: 914.290405 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.733414 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.463100 s ] [ CPU TIME: 914.290642 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.733414 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.463578 s ] [ CPU TIME: 914.290865 s ] <<<<< .. + + Overlap of perturbed states: + 0.202791111736346 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3844461202319193E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.71291283 +# PT2 -0.71351891 0.00000000 +# rPT2 -0.59321931 0.00000000 +# +# E+PT2 -247.42643174 0.00000000 +# E+rPT2 -247.30613214 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.712912832229 + Variance = 2.60689807022631 +/- 0.000000000000000E+000 + PT norm = 0.450323341318598 +/- 0.000000000000000E+000 + PT2 = -0.713518912733930 +/- 0.000000000000000E+000 + rPT2 = -0.593219309464214 +/- 0.000000000000000E+000 + E+PT2 = -247.426431744963 +/- 0.000000000000000E+000 + E+rPT2 = -247.306132141693 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.733704 GB ] [ VIRT MEM : 11.691833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.830899 s ] [ CPU TIME: 914.661094 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 = 206.521977569841 + Ven = -988.649464617837 + Vee = 288.756072579202 + Vecp = 0.000000000000000E+000 + T = 246.658501636565 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.747009 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.900446 s ] [ CPU TIME: 923.358449 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.747013 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.904505 s ] [ CPU TIME: 923.871713 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.747013 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.914933 s ] [ CPU TIME: 925.190125 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.747013 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.026807 s ] [ CPU TIME: 939.379081 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.748169 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.056039 s ] [ CPU TIME: 943.094184 s ] <<<<< .. + +* Energy of state 1 -246.7441160041537 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.748398 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.230797 s ] [ CPU TIME: 965.297966 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.748398 GB ] [ VIRT MEM : 11.738754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.231565 s ] [ CPU TIME: 965.396256 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7441160041537 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.188420854382355 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4862072682201622E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.74411600 +# PT2 -0.67277588 0.00000000 +# rPT2 -0.56610912 0.00000000 +# +# E+PT2 -247.41689188 0.00000000 +# E+rPT2 -247.31022512 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.744116004154 + Variance = 2.50086596345313 +/- 0.000000000000000E+000 + PT norm = 0.434074710599864 +/- 0.000000000000000E+000 + PT2 = -0.672775880504152 +/- 0.000000000000000E+000 + rPT2 = -0.566109117004520 +/- 0.000000000000000E+000 + E+PT2 = -247.416891884658 +/- 0.000000000000000E+000 + E+rPT2 = -247.310225121158 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.693915730634 + Vee = 288.711829644957 + Vecp = 0.000000000000000E+000 + T = 246.715992511682 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5932 -247.39569382 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.760685 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.750703 s ] [ CPU TIME: 1001.082226 s ] <<<<< .. + +* Energy of state 1 -246.7783861819077 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.760769 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.943454 s ] [ CPU TIME: 1025.567277 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.760769 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.943881 s ] [ CPU TIME: 1025.624287 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7783861819077 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.175802735253466 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1048674816059735 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.77838618 +# PT2 -0.63431967 0.00000000 +# rPT2 -0.53947797 0.00000000 +# +# E+PT2 -247.41270585 0.00000000 +# E+rPT2 -247.31786415 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.778386181908 + Variance = 2.39030295294001 +/- 0.000000000000000E+000 + PT norm = 0.419288367658186 +/- 0.000000000000000E+000 + PT2 = -0.634319667798005 +/- 0.000000000000000E+000 + rPT2 = -0.539477965801181 +/- 0.000000000000000E+000 + E+PT2 = -247.412705849706 +/- 0.000000000000000E+000 + E+rPT2 = -247.317864147709 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.737353002344 + Vee = 288.665255874295 + Vecp = 0.000000000000000E+000 + T = 246.771733376300 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5661 -247.47261099 + -0.5932 -247.43491218 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.761513 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.551664 s ] [ CPU TIME: 1077.409978 s ] <<<<< .. + +* Energy of state 1 -246.8068507494758 +* S^2 of state 1 0.000000000000000 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.761585 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.087425 s ] [ CPU TIME: 1107.903797 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.761585 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.088427 s ] [ CPU TIME: 1108.033295 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8068507494758 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.165943088220621 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1504095466379853 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.80685075 +# PT2 -0.60369844 0.00000000 +# rPT2 -0.51777694 0.00000000 +# +# E+PT2 -247.41054919 0.00000000 +# E+rPT2 -247.32462769 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.806850749476 + Variance = 2.29895683236347 +/- 0.000000000000000E+000 + PT norm = 0.407361127527677 +/- 0.000000000000000E+000 + PT2 = -0.603698444604168 +/- 0.000000000000000E+000 + rPT2 = -0.517776940146787 +/- 0.000000000000000E+000 + E+PT2 = -247.410549194080 +/- 0.000000000000000E+000 + E+rPT2 = -247.324627689623 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.734393042201 + Vee = 288.608111946188 + Vecp = 0.000000000000000E+000 + T = 246.797452776696 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5395 -247.48600283 + -0.5661 -247.47859657 + -0.5932 -247.45218729 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.766434 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.659966 s ] [ CPU TIME: 1156.667355 s ] <<<<< .. + +* Energy of state 1 -246.8376580962361 +* S^2 of state 1 0.6046770958527963E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.766506 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.782920 s ] [ CPU TIME: 1172.258358 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 35 + +.. >>>>> [ RES MEM : 1.766506 GB ] [ VIRT MEM : 11.741024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.783399 s ] [ CPU TIME: 1172.320609 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8376580962361 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.155532549602752 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1975888130053289 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.83765810 +# PT2 -0.57472295 0.00000000 +# rPT2 -0.49736631 0.00000000 +# +# E+PT2 -247.41238105 0.00000000 +# E+rPT2 -247.33502440 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 6.046770958527963E-003 + E = -246.837658096236 + Variance = 2.22511025910043 +/- 0.000000000000000E+000 + PT norm = 0.394376152426528 +/- 0.000000000000000E+000 + PT2 = -0.574722954661457 +/- 0.000000000000000E+000 + rPT2 = -0.497366305136999 +/- 0.000000000000000E+000 + E+PT2 = -247.412381050898 +/- 0.000000000000000E+000 + E+rPT2 = -247.335024401373 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.716299552574 + Vee = 288.537482916771 + Vecp = 0.000000000000000E+000 + T = 246.819180969726 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5178 -247.58837145 + -0.5395 -247.53648250 + -0.5661 -247.50927009 + -0.5932 -247.47995912 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.768173 GB ] [ VIRT MEM : 11.899269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.344685 s ] [ CPU TIME: 1217.381989 s ] <<<<< .. + +* Energy of state 1 -246.8776660709322 +* S^2 of state 1 0.8655470658196511E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.768223 GB ] [ VIRT MEM : 11.899269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.530505 s ] [ CPU TIME: 1240.931289 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 46 +* Number of unique alpha determinants 45 + +.. >>>>> [ RES MEM : 1.768223 GB ] [ VIRT MEM : 11.899269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.530989 s ] [ CPU TIME: 1240.995721 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8776660709322 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.141485141758818 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2574731622352020 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.87766607 +# PT2 -0.53487710 0.00000000 +# rPT2 -0.46858000 0.00000000 +# +# E+PT2 -247.41254318 0.00000000 +# E+rPT2 -247.34624607 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.655470658196511E-003 + E = -246.877666070932 + Variance = 2.12502581517600 +/- 0.000000000000000E+000 + PT norm = 0.376145107317400 +/- 0.000000000000000E+000 + PT2 = -0.534877104213012 +/- 0.000000000000000E+000 + rPT2 = -0.468579996923013 +/- 0.000000000000000E+000 + E+PT2 = -247.412543175145 +/- 0.000000000000000E+000 + E+rPT2 = -247.346246067855 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.736913785325 + Vee = 288.476823333858 + Vecp = 0.000000000000000E+000 + T = 246.860446810693 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4974 -247.52891098 + -0.5178 -247.55101438 + -0.5395 -247.53815671 + -0.5661 -247.52128313 + -0.5932 -247.49804447 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.772572 GB ] [ VIRT MEM : 12.077217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.226819 s ] [ CPU TIME: 1311.377923 s ] <<<<< .. + +* Energy of state 1 -246.9173312498083 +* S^2 of state 1 0.9299607519365274E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.772587 GB ] [ VIRT MEM : 12.077217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.510562 s ] [ CPU TIME: 1347.303164 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 92 +* Number of unique alpha determinants 92 + +.. >>>>> [ RES MEM : 1.772587 GB ] [ VIRT MEM : 12.077217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.511126 s ] [ CPU TIME: 1347.375573 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9173312498083 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.127991016370726 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3157980432317177 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.91733125 +# PT2 -0.49402262 0.00000000 +# rPT2 -0.43796681 0.00000000 +# +# E+PT2 -247.41135387 0.00000000 +# E+rPT2 -247.35529806 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 9.299607519365274E-003 + E = -246.917331249808 + Variance = 2.00842687408678 +/- 0.000000000000000E+000 + PT norm = 0.357758321176079 +/- 0.000000000000000E+000 + PT2 = -0.494022622647803 +/- 0.000000000000000E+000 + rPT2 = -0.437966806009949 +/- 0.000000000000000E+000 + E+PT2 = -247.411353872456 +/- 0.000000000000000E+000 + E+rPT2 = -247.355298055818 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.751656675586 + Vee = 288.417851222910 + Vecp = 0.000000000000000E+000 + T = 246.894496633027 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4686 -247.48480008 + -0.4974 -247.50502059 + -0.5178 -247.52344547 + -0.5395 -247.52317769 + -0.5661 -247.51642248 + -0.5932 -247.50172030 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.782578 GB ] [ VIRT MEM : 12.290684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.999516 s ] [ CPU TIME: 1544.149186 s ] <<<<< .. + +* Energy of state 1 -246.9651562202120 +* S^2 of state 1 0.1723739983775929E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.782677 GB ] [ VIRT MEM : 12.290684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.566789 s ] [ CPU TIME: 1605.289202 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 142 +* Number of unique alpha determinants 142 + +.. >>>>> [ RES MEM : 1.782677 GB ] [ VIRT MEM : 12.290684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.567455 s ] [ CPU TIME: 1605.376035 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9651562202120 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.113075573251906 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3843556728392261 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.96515622 +# PT2 -0.44566831 0.00000000 +# rPT2 -0.40039358 0.00000000 +# +# E+PT2 -247.41082453 0.00000000 +# E+rPT2 -247.36554980 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.723739983775929E-002 + E = -246.965156220212 + Variance = 1.86159038951852 +/- 0.000000000000000E+000 + PT norm = 0.336267115924091 +/- 0.000000000000000E+000 + PT2 = -0.445668314728306 +/- 0.000000000000000E+000 + rPT2 = -0.400393581027264 +/- 0.000000000000000E+000 + E+PT2 = -247.410824534940 +/- 0.000000000000000E+000 + E+rPT2 = -247.365549801239 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.758275498765 + Vee = 288.344322648204 + Vecp = 0.000000000000000E+000 + T = 246.926819060508 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4380 -247.47479603 + -0.4686 -247.47886365 + -0.4974 -247.49103004 + -0.5178 -247.50452493 + -0.5395 -247.50813358 + -0.5661 -247.50685013 + -0.5932 -247.49870456 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.802582 GB ] [ VIRT MEM : 12.824078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.613944 s ] [ CPU TIME: 1855.356747 s ] <<<<< .. + +* Energy of state 1 -247.0217915394553 +* S^2 of state 1 0.1318478200175691E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.802711 GB ] [ VIRT MEM : 12.824078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.901675 s ] [ CPU TIME: 1891.612131 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 231 +* Number of unique alpha determinants 231 + +.. >>>>> [ RES MEM : 1.802711 GB ] [ VIRT MEM : 12.824078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.902449 s ] [ CPU TIME: 1891.712882 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0217915394553 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 9.634750753999172E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4620350427353639 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.02179154 +# PT2 -0.39138947 0.00000000 +# rPT2 -0.35699399 0.00000000 +# +# E+PT2 -247.41318101 0.00000000 +# E+rPT2 -247.37878553 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.318478200175691E-002 + E = -247.021791539455 + Variance = 1.70133062306583 +/- 0.000000000000000E+000 + PT norm = 0.310398948999496 +/- 0.000000000000000E+000 + PT2 = -0.391389466981831 +/- 0.000000000000000E+000 + rPT2 = -0.356993986204282 +/- 0.000000000000000E+000 + E+PT2 = -247.413181006437 +/- 0.000000000000000E+000 + E+rPT2 = -247.378785525660 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.759839251392 + Vee = 288.261160452689 + Vecp = 0.000000000000000E+000 + T = 246.954909689406 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4004 -247.48765922 + -0.4380 -247.48227418 + -0.4686 -247.48207100 + -0.4974 -247.48803972 + -0.5178 -247.49660021 + -0.5395 -247.50008755 + -0.5661 -247.50052182 + =========== =================== + +* Number of unique alpha determinants 348 +* Number of unique beta determinants 349 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.576024 s ] [ CPU TIME: 2228.017563 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.587589 s ] [ CPU TIME: 2229.486499 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.588316 s ] [ CPU TIME: 2229.578524 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.589033 s ] [ CPU TIME: 2229.671534 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.611009 s ] [ CPU TIME: 2232.461173 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.811081 GB ] [ VIRT MEM : 12.870964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.611273 s ] [ CPU TIME: 2232.495111 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3768347203731537E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.0217915395 0.013185 0.160E-01 + 1 -247.0823546389 0.016557 0.222E-03 + 2 -247.0831628506 0.016622 0.101E-04 + 3 -247.0832011035 0.016683 0.802E-06 + 4 -247.0832028281 0.016685 0.570E-07 + 5 -247.0832029914 0.016689 0.282E-08 + 6 -247.0832030038 0.016688 0.153E-09 + 7 -247.0832030044 0.016687 0.738E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.812668 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.653878 s ] [ CPU TIME: 2237.921073 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.812668 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.654170 s ] [ CPU TIME: 2237.957863 s ] <<<<< .. + +* Energy of state 1 -247.0832030044353 +* S^2 of state 1 0.1668746508114439E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.812675 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.263955 s ] [ CPU TIME: 2302.724977 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.812675 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.270347 s ] [ CPU TIME: 2303.538669 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0832030044353 + +.. >>>>> [ RES MEM : 1.812714 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.273565 s ] [ CPU TIME: 2303.952510 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + +.. >>>>> [ RES MEM : 1.812714 GB ] [ VIRT MEM : 12.872021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.279542 s ] [ CPU TIME: 2304.714491 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3595216423273086E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.420600 0.262E-04 1.537473 0.133E-02 0.079877 0.213E-04 1.4439 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.990944066141739E-002 + ------- + +.. >>>>> [ RES MEM : 1.829819 GB ] [ VIRT MEM : 12.887661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.240337 s ] [ CPU TIME: 2542.101873 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.829819 GB ] [ VIRT MEM : 12.887661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.246971 s ] [ CPU TIME: 2542.957495 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5406660674671844 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.08320300 +# PT2 -0.33764177 0.00009269 +# rPT2 -0.31265748 0.00008583 +# +# E+PT2 -247.42084477 0.00009269 +# E+rPT2 -247.39586049 0.00008583 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.668746508114439E-002 + E = -247.083203004435 + Variance = 1.53952875457880 +/- 8.198543190637938E-004 + PT norm = 0.282682579338412 +/- 3.346708162077175E-005 + PT2 = -0.337641767860985 +/- 9.268936893348431E-005 + rPT2 = -0.312657483255437 +/- 8.583068676269226E-005 + E+PT2 = -247.420844772296 +/- 9.268936893348431E-005 + E+rPT2 = -247.395860487691 +/- 8.583068676269226E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.772493068032 + Vee = 288.179927422661 + Vecp = 0.000000000000000E+000 + T = 246.987385071095 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3570 -247.51627176 + -0.4004 -247.50334098 + -0.4380 -247.49548913 + -0.4686 -247.49229872 + -0.4974 -247.49400070 + -0.5178 -247.49862384 + -0.5395 -247.50066844 + =========== =================== + +* Number of unique alpha determinants 643 +* Number of unique beta determinants 643 + +.. >>>>> [ RES MEM : 1.832172 GB ] [ VIRT MEM : 12.887661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.309419 s ] [ CPU TIME: 2550.908471 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7104441523551941E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.0832030044 0.016687 0.163E-01 + 1 -247.1447168418 0.020740 0.199E-03 + 2 -247.1455155998 0.021219 0.954E-05 + 3 -247.1455541544 0.021210 0.953E-06 + 4 -247.1455574031 0.021172 0.188E-06 + 5 -247.1455578008 0.021176 0.867E-08 + 6 -247.1455578376 0.021178 0.627E-09 + 7 -247.1455578401 0.021178 0.394E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.835011 GB ] [ VIRT MEM : 12.888885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.337502 s ] [ CPU TIME: 2554.499465 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.835011 GB ] [ VIRT MEM : 12.888885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.337762 s ] [ CPU TIME: 2554.535761 s ] <<<<< .. + +* Energy of state 1 -247.1455578401305 +* S^2 of state 1 0.2117752380183176E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.835457 GB ] [ VIRT MEM : 12.888885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.577008 s ] [ CPU TIME: 2584.118845 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.835457 GB ] [ VIRT MEM : 12.888885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.582423 s ] [ CPU TIME: 2584.810616 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.1455578401305 + +.. >>>>> [ RES MEM : 1.833611 GB ] [ VIRT MEM : 12.884975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.584673 s ] [ CPU TIME: 2585.098638 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + +.. >>>>> [ RES MEM : 1.833611 GB ] [ VIRT MEM : 12.884975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.589079 s ] [ CPU TIME: 2585.659040 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.6050624400377273E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.430788 0.545E-04 1.380413 0.112E-02 0.064220 0.232E-05 2.6424 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.424302004725239E-002 + ------- + +.. >>>>> [ RES MEM : 1.880177 GB ] [ VIRT MEM : 12.939728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.819990 s ] [ CPU TIME: 2974.938250 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.880177 GB ] [ VIRT MEM : 12.939728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.824794 s ] [ CPU TIME: 2975.552808 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6160899196995663 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.14555784 +# PT2 -0.28541144 0.00012217 +# rPT2 -0.26818258 0.00011480 +# +# E+PT2 -247.43096928 0.00012217 +# E+rPT2 -247.41374042 0.00011480 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.117752380183176E-002 + E = -247.145557840131 + Variance = 1.38162256904931 +/- 1.074219158162255E-003 + PT norm = 0.253462068261214 +/- 3.000217764810185E-005 + PT2 = -0.285411438917977 +/- 1.221739408043186E-004 + rPT2 = -0.268182580051410 +/- 1.147989119993421E-004 + E+PT2 = -247.430969279048 +/- 1.221739408043186E-004 + E+rPT2 = -247.413740420182 +/- 1.147989119993421E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.786473549320 + Vee = 288.098782393072 + Vecp = 0.000000000000000E+000 + T = 247.020155746277 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3127 -247.52155598 + -0.3570 -247.51916952 + -0.4004 -247.51116614 + -0.4380 -247.50450077 + -0.4686 -247.50078243 + -0.4974 -247.50057809 + -0.5178 -247.50292273 + =========== =================== + +* Number of unique alpha determinants 1134 +* Number of unique beta determinants 1134 + +.. >>>>> [ RES MEM : 1.884048 GB ] [ VIRT MEM : 12.939728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.205213 s ] [ CPU TIME: 3016.491042 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1326748356223106E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.1455578401 0.021178 0.156E-01 + 1 -247.2081671524 0.018273 0.321E-03 + 2 -247.2094488216 0.018919 0.286E-04 + 3 -247.2095181960 0.018878 0.536E-05 + 4 -247.2095254630 0.018939 0.146E-06 + 5 -247.2095260409 0.018946 0.120E-07 + 6 -247.2095260955 0.018940 0.141E-08 + 7 -247.2095261016 0.018938 0.127E-09 + 8 -247.2095261022 0.018938 0.118E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.888432 GB ] [ VIRT MEM : 12.939728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.261224 s ] [ CPU TIME: 3023.639911 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.886902 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.261733 s ] [ CPU TIME: 3023.710816 s ] <<<<< .. + +* Energy of state 1 -247.2095261021859 +* S^2 of state 1 0.1893811850710898E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.887024 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.000188 s ] [ CPU TIME: 3093.562666 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 83 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.887024 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.004786 s ] [ CPU TIME: 3094.150777 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.2095261021859 + +.. >>>>> [ RES MEM : 1.887653 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.007691 s ] [ CPU TIME: 3094.522809 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 83 + +.. >>>>> [ RES MEM : 1.887653 GB ] [ VIRT MEM : 12.935818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.010672 s ] [ CPU TIME: 3094.903528 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1096139565110207 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.447505 0.784E-03 1.234913 0.550E-02 0.050555 0.126E-03 4.7497 + 28 -247.447245 0.977E-04 1.232990 0.749E-03 0.050519 0.150E-04 6.0151 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.051879540409406E-002 + ------- + +.. >>>>> [ RES MEM : 2.001862 GB ] [ VIRT MEM : 13.053265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.700046 s ] [ CPU TIME: 3947.572760 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 83 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.001862 GB ] [ VIRT MEM : 13.053265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.703694 s ] [ CPU TIME: 3948.040765 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6859912228591770 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.20952610 +# PT2 -0.23771360 0.00009805 +# rPT2 -0.22628210 0.00009334 +# +# E+PT2 -247.44723971 0.00009805 +# E+rPT2 -247.43580821 0.00009334 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.893811850710898E-002 + E = -247.209526102186 + Variance = 1.23295343677922 +/- 8.246169205909907E-004 + PT norm = 0.224763865877267 +/- 3.090162372226203E-005 + PT2 = -0.237713603082514 +/- 9.805137495761117E-005 + rPT2 = -0.226282103778138 +/- 9.333614532798016E-005 + E+PT2 = -247.447239705268 +/- 9.805137495761117E-005 + E+rPT2 = -247.435808205964 +/- 9.333614532798016E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.794276206329 + Vee = 288.014355074066 + Vecp = 0.000000000000000E+000 + T = 247.048417460235 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2682 -247.55498454 + -0.3127 -247.53939853 + -0.3570 -247.53186335 + -0.4004 -247.52350177 + -0.4380 -247.51660483 + -0.4686 -247.51217937 + -0.4974 -247.51055140 + =========== =================== + +* Number of unique alpha determinants 2063 +* Number of unique beta determinants 2062 + +.. >>>>> [ RES MEM : 2.004414 GB ] [ VIRT MEM : 13.053265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.853784 s ] [ CPU TIME: 3967.120859 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2531537413597107E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.2095261022 0.018938 0.153E-01 + 1 -247.2706209858 0.014652 0.364E-03 + 2 -247.2721241244 0.015415 0.242E-04 + 3 -247.2722253432 0.015590 0.246E-05 + 4 -247.2722351361 0.015690 0.208E-06 + 5 -247.2722359785 0.015715 0.155E-07 + 6 -247.2722360428 0.015718 0.133E-08 + 7 -247.2722360485 0.015717 0.134E-09 + 8 -247.2722360491 0.015717 0.159E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.013264 GB ] [ VIRT MEM : 13.063053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.949251 s ] [ CPU TIME: 3979.330111 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.010242 GB ] [ VIRT MEM : 13.058159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.950070 s ] [ CPU TIME: 3979.438511 s ] <<<<< .. + +* Energy of state 1 -247.2722360491349 +* S^2 of state 1 0.1571685593298407E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.010700 GB ] [ VIRT MEM : 13.058159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.149246 s ] [ CPU TIME: 4001.258973 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.010700 GB ] [ VIRT MEM : 13.058159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.153434 s ] [ CPU TIME: 4001.795157 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -247.2722360491349 + +.. >>>>> [ RES MEM : 2.009617 GB ] [ VIRT MEM : 13.054249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.159045 s ] [ CPU TIME: 4002.513466 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 99 + +.. >>>>> [ RES MEM : 2.009617 GB ] [ VIRT MEM : 13.054249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.160381 s ] [ CPU TIME: 4002.684570 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10575 +* Number of fragmented tasks 335 +* Number of threads for PT2 128 +* Memory (Gb) 0.2078952819108963 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.466060 0.573E-03 1.105179 0.496E-02 0.037717 0.664E-04 4.9442 + 15 -247.465372 0.260E-03 1.098244 0.244E-02 0.037648 0.298E-04 6.0117 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.766122362851019E-002 + ------- + +.. >>>>> [ RES MEM : 2.247440 GB ] [ VIRT MEM : 13.280319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.827496 s ] [ CPU TIME: 4852.736510 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.247440 GB ] [ VIRT MEM : 13.280319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.828816 s ] [ CPU TIME: 4852.907759 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7494286214213768 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.27223605 +# PT2 -0.19326446 0.00025771 +# rPT2 -0.18625006 0.00024835 +# +# E+PT2 -247.46550051 0.00025771 +# E+rPT2 -247.45848611 0.00024835 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.571685593298407E-002 + E = -247.272236049135 + Variance = 1.09940553462463 +/- 2.423124682502949E-003 + PT norm = 0.194064998463170 +/- 7.461531770927178E-005 + PT2 = -0.193264461150382 +/- 2.577056487160124E-004 + rPT2 = -0.186250056135443 +/- 2.483523936789922E-004 + E+PT2 = -247.465500510285 +/- 2.577056487160124E-004 + E+rPT2 = -247.458486105270 +/- 2.483523936789922E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.792747079149 + Vee = 287.932395281847 + Vecp = 0.000000000000000E+000 + T = 247.066138178326 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2263 -247.56399557 + -0.2682 -247.55989649 + -0.3127 -247.54955972 + -0.3570 -247.54211690 + -0.4004 -247.53433866 + -0.4380 -247.52772010 + -0.4686 -247.52309744 + =========== =================== + +* Number of unique alpha determinants 3960 +* Number of unique beta determinants 3961 + +.. >>>>> [ RES MEM : 2.248566 GB ] [ VIRT MEM : 13.276409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.995508 s ] [ CPU TIME: 4874.100950 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4962111264467239E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.2722360491 0.015717 0.121E-01 + 1 -247.3232706074 0.009686 0.368E-03 + 2 -247.3245751706 0.009924 0.603E-04 + 3 -247.3246881168 0.009908 0.113E-04 + 4 -247.3247090555 0.009976 0.107E-05 + 5 -247.3247131550 0.010024 0.108E-06 + 6 -247.3247136499 0.010045 0.110E-07 + 7 -247.3247137000 0.010051 0.107E-08 + 8 -247.3247137047 0.010052 0.113E-09 + 9 -247.3247137052 0.010053 0.143E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.266224 GB ] [ VIRT MEM : 13.302795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.318864 s ] [ CPU TIME: 4915.382236 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.256153 GB ] [ VIRT MEM : 13.287155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.320727 s ] [ CPU TIME: 4915.623889 s ] <<<<< .. + +* Energy of state 1 -247.3247137052290 +* S^2 of state 1 0.1005291289287919E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.257389 GB ] [ VIRT MEM : 13.287155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.000493 s ] [ CPU TIME: 4976.775463 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.257389 GB ] [ VIRT MEM : 13.287155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.006606 s ] [ CPU TIME: 4977.558741 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -247.3247137052290 + +.. >>>>> [ RES MEM : 2.249760 GB ] [ VIRT MEM : 13.277466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.013151 s ] [ CPU TIME: 4978.393154 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.246037 GB ] [ VIRT MEM : 13.273731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.014765 s ] [ CPU TIME: 4978.603519 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21212 +* Number of fragmented tasks 366 +* Number of threads for PT2 128 +* Memory (Gb) 0.4043906912207603 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.481230 0.101E-02 0.977966 0.611E-02 0.027627 0.190E-03 6.7752 + 17 -247.481371 0.217E-03 0.980286 0.184E-02 0.027615 0.298E-04 8.0796 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.760356537495664E-002 + ------- + +.. >>>>> [ RES MEM : 2.649723 GB ] [ VIRT MEM : 13.677319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.307358 s ] [ CPU TIME: 6163.875144 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.649723 GB ] [ VIRT MEM : 13.677319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.308660 s ] [ CPU TIME: 6164.044334 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8000209456906836 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.32471371 +# PT2 -0.15656804 0.00021431 +# rPT2 -0.15236230 0.00020855 +# +# E+PT2 -247.48128175 0.00021431 +# E+rPT2 -247.47707601 0.00020855 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.005291289287919E-002 + E = -247.324713705229 + Variance = 0.979623443129321 +/- 2.075596762502162E-003 + PT norm = 0.166143207429484 +/- 8.206710296936430E-005 + PT2 = -0.156568044459864 +/- 2.143093048152364E-004 + rPT2 = -0.152362301704096 +/- 2.085525119183858E-004 + E+PT2 = -247.481281749689 +/- 2.143093048152364E-004 + E+rPT2 = -247.477076006933 +/- 2.085525119183858E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.860533921810 + Vee = 287.908266188934 + Vecp = 0.000000000000000E+000 + T = 247.105576457806 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1863 -247.56065783 + -0.2263 -247.56229248 + -0.2682 -247.56055411 + -0.3127 -247.55384357 + -0.3570 -247.54786081 + -0.4004 -247.54132378 + -0.4380 -247.53549515 + =========== =================== + +* Number of unique alpha determinants 7659 +* Number of unique beta determinants 7659 + +.. >>>>> [ RES MEM : 2.653057 GB ] [ VIRT MEM : 13.677319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.429725 s ] [ CPU TIME: 6179.483607 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9771819412708282E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3247137052 0.010053 0.819E-02 + 1 -247.3612912588 0.006520 0.285E-03 + 2 -247.3621946906 0.006543 0.563E-04 + 3 -247.3622835307 0.006460 0.735E-05 + 4 -247.3623005181 0.006426 0.724E-06 + 5 -247.3623036785 0.006397 0.106E-06 + 6 -247.3623041849 0.006385 0.167E-07 + 7 -247.3623042656 0.006381 0.245E-08 + 8 -247.3623042769 0.006380 0.338E-09 + 9 -247.3623042785 0.006379 0.514E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.685886 GB ] [ VIRT MEM : 13.731041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.041640 s ] [ CPU TIME: 6257.789761 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.665722 GB ] [ VIRT MEM : 13.698807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.044625 s ] [ CPU TIME: 6258.174626 s ] <<<<< .. + +* Energy of state 1 -247.3623042785153 +* S^2 of state 1 0.6379234143984066E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.645317 GB ] [ VIRT MEM : 13.678200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.606437 s ] [ CPU TIME: 6320.135544 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.645737 GB ] [ VIRT MEM : 13.678200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.615994 s ] [ CPU TIME: 6321.359048 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -247.3623042785153 + +.. >>>>> [ RES MEM : 2.646458 GB ] [ VIRT MEM : 13.678200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.623882 s ] [ CPU TIME: 6322.368247 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.646458 GB ] [ VIRT MEM : 13.678200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.625278 s ] [ CPU TIME: 6322.548670 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 48296 +* Number of fragmented tasks 6115 +* Number of threads for PT2 128 +* Memory (Gb) 0.7973814502358436 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.494557 0.622E-03 0.893611 0.683E-02 0.021269 0.518E-04 9.3428 + 15 -247.494227 0.488E-03 0.892473 0.426E-02 0.021200 0.622E-04 10.6271 + 19 -247.493997 0.411E-03 0.890647 0.362E-02 0.021170 0.527E-04 11.7566 + 22 -247.493866 0.319E-03 0.889108 0.291E-02 0.021159 0.399E-04 12.9708 + 25 -247.494024 0.345E-03 0.890416 0.341E-02 0.021179 0.377E-04 14.0808 + 28 -247.494376 0.341E-03 0.893351 0.321E-02 0.021223 0.399E-04 15.5012 + 30 -247.494576 0.352E-03 0.894852 0.320E-02 0.021250 0.426E-04 16.5962 + 33 -247.494633 0.347E-03 0.895531 0.308E-02 0.021254 0.426E-04 17.7414 + 36 -247.494619 0.305E-03 0.895430 0.274E-02 0.021251 0.372E-04 18.7621 + 41 -247.494665 0.279E-03 0.895821 0.251E-02 0.021258 0.339E-04 20.2293 + 44 -247.494578 0.247E-03 0.895498 0.221E-02 0.021240 0.310E-04 21.3905 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.124261854148718E-002 + ------- + +.. >>>>> [ RES MEM : 3.301338 GB ] [ VIRT MEM : 14.309772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.827735 s ] [ CPU TIME: 9157.391520 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.301338 GB ] [ VIRT MEM : 14.309772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.829676 s ] [ CPU TIME: 9157.641917 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8332085899326529 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.36230428 +# PT2 -0.13229195 0.00021221 +# rPT2 -0.12954017 0.00020780 +# +# E+PT2 -247.49459623 0.00021221 +# E+rPT2 -247.49184445 0.00020780 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.379234143984066E-003 + E = -247.362304278515 + Variance = 0.895621109256427 +/- 1.897875348075546E-003 + PT norm = 0.145748476978276 +/- 9.357498710497933E-005 + PT2 = -0.132291946679278 +/- 2.122119282836585E-004 + rPT2 = -0.129540174173512 +/- 2.077977597397318E-004 + E+PT2 = -247.494596225195 +/- 2.122119282836585E-004 + E+rPT2 = -247.491844452689 +/- 2.077977597397318E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.862970104358 + Vee = 287.858529003418 + Vecp = 0.000000000000000E+000 + T = 247.120159252583 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1524 -247.57567130 + -0.1863 -247.56712068 + -0.2263 -247.56550141 + -0.2682 -247.56332846 + -0.3127 -247.55784140 + -0.3570 -247.55262921 + -0.4004 -247.54690466 + =========== =================== + +* Number of unique alpha determinants 14825 +* Number of unique beta determinants 14822 + +.. >>>>> [ RES MEM : 3.307713 GB ] [ VIRT MEM : 14.309772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.133121 s ] [ CPU TIME: 9196.368368 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1927051022648811 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3623042785 0.006379 0.549E-02 + 1 -247.3888849035 0.004166 0.276E-03 + 2 -247.3896071074 0.004230 0.571E-04 + 3 -247.3896903232 0.004201 0.448E-05 + 4 -247.3897033415 0.004172 0.436E-06 + 5 -247.3897054475 0.004150 0.779E-07 + 6 -247.3897058453 0.004141 0.150E-07 + 7 -247.3897059207 0.004137 0.244E-08 + 8 -247.3897059320 0.004136 0.372E-09 + 9 -247.3897059337 0.004136 0.545E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.410336 GB ] [ VIRT MEM : 14.415974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.897776 s ] [ CPU TIME: 9421.722592 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.370056 GB ] [ VIRT MEM : 14.351513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.902742 s ] [ CPU TIME: 9422.359897 s ] <<<<< .. + +* Energy of state 1 -247.3897059336827 +* S^2 of state 1 0.4135816617642804E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.326897 GB ] [ VIRT MEM : 14.308540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.535505 s ] [ CPU TIME: 9485.689847 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.327000 GB ] [ VIRT MEM : 14.308540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.554734 s ] [ CPU TIME: 9488.152227 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -247.3897059336827 + +.. >>>>> [ RES MEM : 3.340233 GB ] [ VIRT MEM : 14.322063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.571995 s ] [ CPU TIME: 9490.360247 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.340233 GB ] [ VIRT MEM : 14.322063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.573501 s ] [ CPU TIME: 9490.554715 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 99752 +* Number of fragmented tasks 7596 +* Number of threads for PT2 128 +* Memory (Gb) 1.583362968266010 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.504114 0.143E-02 0.819332 0.640E-02 0.017034 0.273E-03 9.1959 + 5 -247.504168 0.744E-03 0.819136 0.477E-02 0.017051 0.127E-03 10.3976 + 6 -247.504526 0.707E-03 0.822422 0.516E-02 0.017090 0.110E-03 12.0056 + 7 -247.504550 0.617E-03 0.823223 0.442E-02 0.017082 0.982E-04 13.2730 + 8 -247.504365 0.565E-03 0.822266 0.393E-02 0.017048 0.914E-04 14.7299 + 9 -247.504230 0.550E-03 0.820584 0.410E-02 0.017039 0.850E-04 15.8903 + 11 -247.504389 0.481E-03 0.821924 0.417E-02 0.017059 0.678E-04 16.9701 + 12 -247.504072 0.608E-03 0.819512 0.499E-02 0.017015 0.851E-04 18.1705 + 14 -247.503968 0.522E-03 0.818758 0.427E-02 0.017001 0.730E-04 19.6385 + 15 -247.504048 0.492E-03 0.819210 0.400E-02 0.017015 0.693E-04 20.7514 + 18 -247.504028 0.441E-03 0.818017 0.365E-02 0.017028 0.624E-04 22.0027 + 19 -247.504100 0.410E-03 0.819004 0.321E-02 0.017031 0.601E-04 23.1631 + 21 -247.504239 0.386E-03 0.820164 0.293E-02 0.017048 0.593E-04 24.3729 + 23 -247.504423 0.360E-03 0.821874 0.275E-02 0.017069 0.539E-04 25.7094 + 25 -247.504576 0.350E-03 0.823069 0.267E-02 0.017090 0.525E-04 26.7251 + 27 -247.504810 0.385E-03 0.825485 0.313E-02 0.017111 0.541E-04 28.1920 + 28 -247.504783 0.372E-03 0.825508 0.302E-02 0.017105 0.525E-04 29.5793 + 30 -247.504758 0.368E-03 0.825459 0.299E-02 0.017100 0.515E-04 31.1366 + 32 -247.504739 0.329E-03 0.825299 0.267E-02 0.017098 0.469E-04 32.5887 + 34 -247.504605 0.329E-03 0.824485 0.265E-02 0.017076 0.466E-04 34.1233 + 37 -247.504495 0.301E-03 0.823681 0.243E-02 0.017061 0.428E-04 35.4449 + 40 -247.504372 0.290E-03 0.822923 0.236E-02 0.017041 0.408E-04 36.7406 + 41 -247.504392 0.280E-03 0.822860 0.227E-02 0.017048 0.395E-04 37.7418 + 43 -247.504392 0.267E-03 0.822977 0.217E-02 0.017046 0.377E-04 39.2741 + 46 -247.504353 0.267E-03 0.822543 0.217E-02 0.017042 0.376E-04 40.5907 + 49 -247.504554 0.247E-03 0.824316 0.204E-02 0.017066 0.348E-04 42.0296 + 51 -247.504597 0.196E-03 0.824482 0.172E-02 0.017075 0.265E-04 43.0939 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.708815621613287E-002 + ------- + +.. >>>>> [ RES MEM : 4.759335 GB ] [ VIRT MEM : 15.731670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.091557 s ] [ CPU TIME: 15173.041329 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.759335 GB ] [ VIRT MEM : 15.731670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.093666 s ] [ CPU TIME: 15173.313199 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8564556206566820 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.38970593 +# PT2 -0.11498351 0.00019233 +# rPT2 -0.11305166 0.00018910 +# +# E+PT2 -247.50468944 0.00019233 +# E+rPT2 -247.50275760 0.00018910 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.135816617642804E-003 + E = -247.389705933683 + Variance = 0.825137463666321 +/- 1.643081056469531E-003 + PT norm = 0.130721674622585 +/- 9.834516589554456E-005 + PT2 = -0.114983505907938 +/- 1.923316830670252E-004 + rPT2 = -0.113051661456476 +/- 1.891003074724177E-004 + E+PT2 = -247.504689439591 +/- 1.923316830670252E-004 + E+rPT2 = -247.502757595139 +/- 1.891003074724177E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.862478903883 + Vee = 287.808596454681 + Vecp = 0.000000000000000E+000 + T = 247.142198945678 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1295 -247.57758235 + -0.1524 -247.57651666 + -0.1863 -247.57035542 + -0.2263 -247.56799966 + -0.2682 -247.56567768 + -0.3127 -247.56091309 + -0.3570 -247.55625945 + =========== =================== + +* Number of unique alpha determinants 27700 +* Number of unique beta determinants 27704 + +.. >>>>> [ RES MEM : 4.716839 GB ] [ VIRT MEM : 15.688065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.888813 s ] [ CPU TIME: 15274.941836 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3750522173941135 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3897059337 0.004136 0.367E-02 + 1 -247.4095650586 0.003059 0.258E-03 + 2 -247.4100980919 0.003148 0.489E-04 + 3 -247.4101778959 0.003161 0.303E-05 + 4 -247.4101887808 0.003151 0.281E-06 + 5 -247.4101902423 0.003148 0.483E-07 + 6 -247.4101904996 0.003147 0.106E-07 + 7 -247.4101905563 0.003146 0.217E-08 + 8 -247.4101905671 0.003145 0.398E-09 + 9 -247.4101905690 0.003145 0.691E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.807972 GB ] [ VIRT MEM : 15.846245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.328598 s ] [ CPU TIME: 16099.740120 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.649300 GB ] [ VIRT MEM : 15.631390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.345617 s ] [ CPU TIME: 16101.932477 s ] <<<<< .. + +* Energy of state 1 -247.4101905690365 +* S^2 of state 1 0.3145095605400779E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.647953 GB ] [ VIRT MEM : 15.631390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.456804 s ] [ CPU TIME: 16194.385078 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.648415 GB ] [ VIRT MEM : 15.631390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.492251 s ] [ CPU TIME: 16198.922613 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -247.4101905690365 + +.. >>>>> [ RES MEM : 4.666031 GB ] [ VIRT MEM : 15.652882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.526098 s ] [ CPU TIME: 16203.251839 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.666065 GB ] [ VIRT MEM : 15.652882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.528751 s ] [ CPU TIME: 16203.593404 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 196175 +* Number of fragmented tasks 8798 +* Number of threads for PT2 128 +* Memory (Gb) 3.155326004326343 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.514039 0.123E-02 0.778562 0.517E-02 0.014561 0.256E-03 16.9267 + 4 -247.513012 0.139E-02 0.768411 0.116E-01 0.014449 0.210E-03 21.0265 + 5 -247.512752 0.123E-02 0.767968 0.955E-02 0.014394 0.193E-03 24.5049 + 6 -247.512661 0.998E-03 0.766496 0.785E-02 0.014392 0.155E-03 28.0769 + 7 -247.512179 0.920E-03 0.762274 0.771E-02 0.014335 0.133E-03 30.9350 + 8 -247.512313 0.804E-03 0.762764 0.666E-02 0.014363 0.118E-03 34.1137 + 9 -247.512368 0.675E-03 0.763356 0.555E-02 0.014366 0.102E-03 36.6729 + 11 -247.512046 0.604E-03 0.759740 0.528E-02 0.014339 0.829E-04 38.8186 + 12 -247.512436 0.680E-03 0.762353 0.551E-02 0.014401 0.987E-04 40.7090 + 13 -247.512610 0.649E-03 0.763919 0.530E-02 0.014422 0.933E-04 42.0787 + 14 -247.512845 0.646E-03 0.765743 0.524E-02 0.014452 0.913E-04 44.2298 + 15 -247.512828 0.582E-03 0.765640 0.475E-02 0.014447 0.823E-04 45.7441 + 17 -247.513079 0.576E-03 0.767719 0.471E-02 0.014478 0.796E-04 47.1151 + 18 -247.512922 0.554E-03 0.766831 0.447E-02 0.014452 0.784E-04 49.4211 + 19 -247.512873 0.501E-03 0.766325 0.407E-02 0.014448 0.704E-04 51.9878 + 20 -247.512989 0.490E-03 0.767109 0.394E-02 0.014464 0.689E-04 54.0036 + 22 -247.512716 0.463E-03 0.765322 0.374E-02 0.014422 0.639E-04 55.7046 + 24 -247.512533 0.442E-03 0.763612 0.362E-02 0.014402 0.603E-04 58.1993 + 26 -247.512343 0.461E-03 0.761745 0.362E-02 0.014384 0.641E-04 60.2044 + 27 -247.512419 0.450E-03 0.762414 0.355E-02 0.014393 0.623E-04 62.3152 + 28 -247.512604 0.432E-03 0.764130 0.338E-02 0.014414 0.604E-04 64.4261 + 29 -247.512561 0.419E-03 0.763480 0.332E-02 0.014413 0.583E-04 66.6163 + 30 -247.512643 0.413E-03 0.764006 0.325E-02 0.014426 0.578E-04 68.4871 + 32 -247.512738 0.384E-03 0.764893 0.304E-02 0.014437 0.541E-04 71.2418 + 33 -247.512833 0.384E-03 0.765618 0.304E-02 0.014450 0.539E-04 72.3763 + 34 -247.512895 0.378E-03 0.766225 0.301E-02 0.014457 0.528E-04 74.3417 + 35 -247.512954 0.371E-03 0.766537 0.294E-02 0.014466 0.521E-04 75.5987 + 37 -247.512906 0.318E-03 0.765845 0.255E-02 0.014466 0.460E-04 77.0657 + 39 -247.512884 0.322E-03 0.765212 0.256E-02 0.014470 0.466E-04 78.7384 + 41 -247.512941 0.306E-03 0.765698 0.247E-02 0.014478 0.439E-04 81.1940 + 42 -247.512993 0.303E-03 0.766218 0.247E-02 0.014483 0.431E-04 82.8264 + 43 -247.512966 0.293E-03 0.766127 0.244E-02 0.014478 0.411E-04 84.4249 + 45 -247.513034 0.285E-03 0.766532 0.235E-02 0.014489 0.408E-04 86.0989 + 47 -247.513127 0.298E-03 0.767392 0.249E-02 0.014499 0.407E-04 87.9893 + 49 -247.513153 0.288E-03 0.767870 0.249E-02 0.014497 0.375E-04 89.8691 + 51 -247.513074 0.248E-03 0.767113 0.209E-02 0.014489 0.337E-04 91.6099 + 53 -247.513017 0.238E-03 0.766721 0.211E-02 0.014480 0.304E-04 93.1311 + 54 -247.513038 0.234E-03 0.767083 0.210E-02 0.014480 0.298E-04 94.3784 + 58 -247.512921 0.247E-03 0.766051 0.216E-02 0.014467 0.316E-04 96.6688 + 61 -247.512946 0.215E-03 0.766369 0.193E-02 0.014469 0.272E-04 98.1491 + 63 -247.513062 0.209E-03 0.767269 0.188E-02 0.014484 0.261E-04 100.1858 + 68 -247.513198 0.203E-03 0.768685 0.188E-02 0.014498 0.244E-04 101.7631 + 69 -247.513203 0.200E-03 0.768743 0.185E-02 0.014498 0.241E-04 103.0246 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.449617418892559E-002 + ------- + +.. >>>>> [ RES MEM : 6.809818 GB ] [ VIRT MEM : 17.911472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.326308 s ] [ CPU TIME: 29446.133929 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.809818 GB ] [ VIRT MEM : 17.911472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.335556 s ] [ CPU TIME: 29447.317339 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8725445069343964 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.41019057 +# PT2 -0.10299351 0.00019781 +# rPT2 -0.10152183 0.00019499 +# +# E+PT2 -247.51318408 0.00019781 +# E+rPT2 -247.51171240 0.00019499 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.145095605400779E-003 + E = -247.410190569037 + Variance = 0.768560584959240 +/- 1.836027769491303E-003 + PT norm = 0.120400058924095 +/- 9.891402744751755E-005 + PT2 = -0.102993507858721 +/- 1.978140009884776E-004 + rPT2 = -0.101521829730962 +/- 1.949874292494271E-004 + E+PT2 = -247.513184076895 +/- 1.978140009884776E-004 + E+rPT2 = -247.511712398767 +/- 1.949874292494271E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.842545182687 + Vee = 287.756199622920 + Vecp = 0.000000000000000E+000 + T = 247.154177420889 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1131 -247.59056074 + -0.1295 -247.58307002 + -0.1524 -247.57973157 + -0.1863 -247.57375036 + -0.2263 -247.57077739 + -0.2682 -247.56821549 + -0.3127 -247.56380995 + =========== =================== + +* Number of unique alpha determinants 48622 +* Number of unique beta determinants 48624 + +.. >>>>> [ RES MEM : 5.126095 GB ] [ VIRT MEM : 16.079773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238.379915 s ] [ CPU TIME: 29708.889398 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7143521048128605 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4101905690 0.003145 0.265E-02 + 1 -247.4262568979 0.002608 0.263E-03 + 2 -247.4266964303 0.002709 0.376E-04 + 3 -247.4267724491 0.002748 0.269E-05 + 4 -247.4267840323 0.002753 0.356E-06 + 5 -247.4267860054 0.002758 0.745E-07 + 6 -247.4267864205 0.002760 0.174E-07 + 7 -247.4267865185 0.002760 0.352E-08 + 8 -247.4267865365 0.002759 0.620E-09 + 9 -247.4267865397 0.002759 0.108E-09 + 10 -247.4267865402 0.002759 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.059433 GB ] [ VIRT MEM : 16.116047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.796030 s ] [ CPU TIME: 32066.841031 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.727409 GB ] [ VIRT MEM : 15.686348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.825202 s ] [ CPU TIME: 32070.573102 s ] <<<<< .. + +* Energy of state 1 -247.4267865402033 +* S^2 of state 1 0.2759014226001357E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.719505 GB ] [ VIRT MEM : 15.682926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.718146 s ] [ CPU TIME: 32155.933516 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.697426 GB ] [ VIRT MEM : 15.658482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.804803 s ] [ CPU TIME: 32167.026275 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -247.4267865402033 + +.. >>>>> [ RES MEM : 4.736340 GB ] [ VIRT MEM : 15.698532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.890183 s ] [ CPU TIME: 32177.951764 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.736340 GB ] [ VIRT MEM : 15.698532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.895173 s ] [ CPU TIME: 32178.590361 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 379244 +* Number of fragmented tasks 9650 +* Number of threads for PT2 128 +* Memory (Gb) 6.299252076447010 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.521310 0.207E-02 0.725281 0.197E-01 0.012831 0.230E-03 40.5362 + 4 -247.521374 0.139E-02 0.726432 0.132E-01 0.012831 0.154E-03 49.6095 + 5 -247.521070 0.110E-02 0.723594 0.104E-01 0.012802 0.120E-03 57.6623 + 6 -247.521343 0.893E-03 0.727814 0.933E-02 0.012805 0.913E-04 66.0274 + 7 -247.520523 0.107E-02 0.721836 0.958E-02 0.012686 0.134E-03 73.3178 + 8 -247.520764 0.954E-03 0.724046 0.855E-02 0.012714 0.119E-03 80.8180 + 9 -247.520160 0.103E-02 0.717731 0.986E-02 0.012659 0.117E-03 87.1138 + 10 -247.519576 0.109E-02 0.711347 0.109E-01 0.012610 0.116E-03 88.8458 + 11 -247.519286 0.103E-02 0.708749 0.103E-01 0.012574 0.110E-03 91.7285 + 12 -247.519276 0.939E-03 0.708092 0.938E-02 0.012582 0.100E-03 96.1428 + 13 -247.519152 0.857E-03 0.706752 0.858E-02 0.012568 0.920E-04 98.2545 + 14 -247.519497 0.867E-03 0.709604 0.845E-02 0.012611 0.955E-04 103.8807 + 15 -247.519695 0.833E-03 0.711340 0.808E-02 0.012633 0.917E-04 106.7795 + 17 -247.519600 0.805E-03 0.709986 0.782E-02 0.012630 0.870E-04 109.1374 + 18 -247.519644 0.760E-03 0.710715 0.740E-02 0.012631 0.819E-04 113.5693 + 19 -247.519672 0.719E-03 0.710718 0.700E-02 0.012637 0.776E-04 118.7396 + 20 -247.519363 0.739E-03 0.708450 0.704E-02 0.012594 0.819E-04 124.6960 + 22 -247.519383 0.669E-03 0.708631 0.638E-02 0.012597 0.743E-04 128.5521 + 23 -247.519320 0.661E-03 0.707735 0.617E-02 0.012594 0.753E-04 130.6273 + 24 -247.519319 0.633E-03 0.708207 0.592E-02 0.012588 0.724E-04 134.0046 + 25 -247.519502 0.634E-03 0.709949 0.595E-02 0.012607 0.722E-04 136.0274 + 26 -247.519636 0.614E-03 0.711444 0.585E-02 0.012617 0.685E-04 137.2453 + 27 -247.519720 0.596E-03 0.712073 0.566E-02 0.012628 0.669E-04 142.5594 + 28 -247.519746 0.575E-03 0.712213 0.546E-02 0.012631 0.645E-04 147.9681 + 29 -247.519882 0.571E-03 0.713267 0.537E-02 0.012649 0.648E-04 153.6129 + 30 -247.519915 0.553E-03 0.713601 0.520E-02 0.012652 0.627E-04 156.4028 + 31 -247.519991 0.540E-03 0.714307 0.508E-02 0.012659 0.610E-04 158.7184 + 32 -247.519999 0.548E-03 0.714474 0.506E-02 0.012657 0.628E-04 162.8629 + 33 -247.520042 0.533E-03 0.714724 0.491E-02 0.012663 0.611E-04 164.6540 + 34 -247.520116 0.527E-03 0.715473 0.479E-02 0.012668 0.613E-04 170.0990 + 35 -247.520149 0.512E-03 0.715667 0.466E-02 0.012674 0.597E-04 171.5306 + 36 -247.519984 0.482E-03 0.714153 0.438E-02 0.012655 0.566E-04 173.3035 + 37 -247.519976 0.469E-03 0.713826 0.428E-02 0.012659 0.552E-04 174.7874 + 38 -247.520009 0.458E-03 0.713965 0.416E-02 0.012665 0.541E-04 175.9397 + 39 -247.520114 0.446E-03 0.714968 0.408E-02 0.012676 0.523E-04 177.5425 + 40 -247.520152 0.436E-03 0.715104 0.398E-02 0.012684 0.515E-04 179.1323 + 41 -247.520189 0.427E-03 0.715622 0.391E-02 0.012687 0.503E-04 182.2395 + 42 -247.520130 0.404E-03 0.715037 0.376E-02 0.012682 0.466E-04 185.7875 + 43 -247.520029 0.407E-03 0.714064 0.380E-02 0.012671 0.468E-04 189.3694 + 45 -247.520164 0.376E-03 0.715517 0.351E-02 0.012683 0.430E-04 192.3973 + 47 -247.520218 0.361E-03 0.716153 0.339E-02 0.012686 0.412E-04 196.2130 + 48 -247.520271 0.362E-03 0.716549 0.331E-02 0.012693 0.432E-04 197.5791 + 50 -247.520338 0.320E-03 0.717120 0.299E-02 0.012701 0.380E-04 200.2202 + 51 -247.520292 0.317E-03 0.716739 0.296E-02 0.012695 0.378E-04 202.3303 + 52 -247.520352 0.317E-03 0.717384 0.297E-02 0.012701 0.376E-04 204.0920 + 54 -247.520314 0.311E-03 0.717029 0.292E-02 0.012697 0.369E-04 206.8080 + 55 -247.520370 0.310E-03 0.717690 0.294E-02 0.012702 0.365E-04 208.4577 + 56 -247.520305 0.287E-03 0.717021 0.275E-02 0.012696 0.340E-04 209.5987 + 58 -247.520236 0.282E-03 0.716613 0.267E-02 0.012684 0.338E-04 211.4166 + 60 -247.520198 0.260E-03 0.716205 0.250E-02 0.012681 0.308E-04 212.5657 + 61 -247.520129 0.265E-03 0.715675 0.251E-02 0.012672 0.317E-04 214.1760 + 62 -247.520214 0.266E-03 0.716296 0.251E-02 0.012684 0.316E-04 215.7042 + 63 -247.520217 0.262E-03 0.716194 0.247E-02 0.012686 0.312E-04 217.1351 + 65 -247.520195 0.246E-03 0.715854 0.236E-02 0.012686 0.294E-04 218.3158 + 67 -247.520178 0.242E-03 0.715553 0.231E-02 0.012686 0.292E-04 219.6617 + 68 -247.520184 0.239E-03 0.715600 0.228E-02 0.012687 0.288E-04 221.2228 + 69 -247.520160 0.236E-03 0.715478 0.225E-02 0.012683 0.286E-04 222.5285 + 71 -247.520198 0.238E-03 0.715752 0.228E-02 0.012688 0.282E-04 224.5878 + 74 -247.520233 0.239E-03 0.716213 0.231E-02 0.012689 0.281E-04 227.1065 + 75 -247.520237 0.236E-03 0.716219 0.228E-02 0.012690 0.277E-04 228.2090 + 76 -247.520244 0.233E-03 0.716304 0.225E-02 0.012691 0.274E-04 229.7736 + 77 -247.520254 0.230E-03 0.716447 0.222E-02 0.012691 0.270E-04 231.2449 + 78 -247.520258 0.225E-03 0.716430 0.220E-02 0.012693 0.258E-04 232.4087 + 80 -247.520275 0.220E-03 0.716570 0.215E-02 0.012695 0.253E-04 234.6579 + 82 -247.520225 0.219E-03 0.716133 0.212E-02 0.012689 0.253E-04 236.9864 + 84 -247.520170 0.212E-03 0.715606 0.206E-02 0.012683 0.244E-04 238.3581 + 85 -247.520182 0.210E-03 0.715785 0.205E-02 0.012684 0.241E-04 239.7722 + 86 -247.520191 0.208E-03 0.715871 0.202E-02 0.012685 0.239E-04 241.1989 + 87 -247.520199 0.206E-03 0.715894 0.200E-02 0.012687 0.236E-04 242.9147 + 89 -247.520226 0.218E-03 0.716343 0.215E-02 0.012687 0.246E-04 244.1875 + 91 -247.520198 0.214E-03 0.716043 0.212E-02 0.012685 0.242E-04 246.0892 + 92 -247.520173 0.214E-03 0.715760 0.208E-02 0.012682 0.246E-04 247.3291 + 93 -247.520188 0.212E-03 0.715970 0.207E-02 0.012683 0.243E-04 248.9217 + 96 -247.520192 0.209E-03 0.715937 0.203E-02 0.012684 0.241E-04 250.9676 + 98 -247.520181 0.208E-03 0.715829 0.203E-02 0.012683 0.238E-04 252.7212 + 100 -247.520275 0.207E-03 0.716816 0.207E-02 0.012692 0.229E-04 254.6899 + 103 -247.520253 0.205E-03 0.716661 0.203E-02 0.012689 0.228E-04 256.2305 + 104 -247.520222 0.205E-03 0.716350 0.204E-02 0.012686 0.228E-04 257.6671 + 105 -247.520237 0.204E-03 0.716505 0.203E-02 0.012688 0.226E-04 259.0976 + 109 -247.520220 0.191E-03 0.716487 0.194E-02 0.012684 0.206E-04 260.9191 + 110 -247.520203 0.190E-03 0.716357 0.193E-02 0.012681 0.206E-04 262.1664 + 111 -247.520217 0.189E-03 0.716460 0.191E-02 0.012683 0.204E-04 263.8364 + 113 -247.520166 0.190E-03 0.715944 0.192E-02 0.012678 0.204E-04 265.6445 + 114 -247.520173 0.187E-03 0.716052 0.190E-02 0.012678 0.199E-04 266.8797 + 115 -247.520156 0.186E-03 0.715893 0.189E-02 0.012676 0.198E-04 268.1495 + 117 -247.520163 0.186E-03 0.716001 0.189E-02 0.012677 0.197E-04 269.1705 + 119 -247.520142 0.184E-03 0.715837 0.187E-02 0.012674 0.196E-04 270.1914 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.267376403855925E-002 + ------- + +.. >>>>> [ RES MEM : 8.087395 GB ] [ VIRT MEM : 19.553516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 530.570523 s ] [ CPU TIME: 66809.178771 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.087395 GB ] [ VIRT MEM : 19.553516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 530.605553 s ] [ CPU TIME: 66813.661233 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8853097395492966 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.42678654 +# PT2 -0.09335507 0.00018443 +# rPT2 -0.09218672 0.00018212 +# +# E+PT2 -247.52014161 0.00018443 +# E+rPT2 -247.51897326 0.00018212 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.759014226001357E-003 + E = -247.426786540203 + Variance = 0.715837069580888 +/- 1.873943340256405E-003 + PT norm = 0.112577813260692 +/- 8.694599984764011E-005 + PT2 = -9.335507107458457E-002 +/- 1.844271745897922E-004 + rPT2 = -9.218671835861833E-002 +/- 1.821190408392666E-004 + E+PT2 = -247.520141611278 +/- 1.844271745897922E-004 + E+rPT2 = -247.518973258562 +/- 1.821190408392666E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.832076371929 + Vee = 287.712238221886 + Vecp = 0.000000000000000E+000 + T = 247.171074039998 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1015 -247.59067619 + -0.1131 -247.59061429 + -0.1295 -247.58562304 + -0.1524 -247.58208178 + -0.1863 -247.57643610 + -0.2263 -247.57316966 + -0.2682 -247.57046733 + =========== =================== + +* Number of unique alpha determinants 83158 +* Number of unique beta determinants 83162 + +.. >>>>> [ RES MEM : 4.704258 GB ] [ VIRT MEM : 15.631287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.934080 s ] [ CPU TIME: 67361.781593 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.354624163359404 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4267865402 0.002759 0.214E-02 + 1 -247.4408458360 0.002563 0.250E-03 + 2 -247.4412214911 0.002675 0.281E-04 + 3 -247.4412899725 0.002724 0.254E-05 + 4 -247.4413028212 0.002732 0.468E-06 + 5 -247.4413056648 0.002737 0.116E-06 + 6 -247.4413063309 0.002740 0.262E-07 + 7 -247.4413064787 0.002741 0.509E-08 + 8 -247.4413065051 0.002740 0.937E-09 + 9 -247.4413065100 0.002740 0.171E-09 + 10 -247.4413065109 0.002740 0.332E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.446869 GB ] [ VIRT MEM : 16.571362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.252699 s ] [ CPU TIME: 72509.126059 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.782772 GB ] [ VIRT MEM : 15.711975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 575.314902 s ] [ CPU TIME: 72517.088456 s ] <<<<< .. + +* Energy of state 1 -247.4413065108678 +* S^2 of state 1 0.2739882368439256E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.767761 GB ] [ VIRT MEM : 15.707966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.375867 s ] [ CPU TIME: 72623.827800 s ] <<<<< .. + +* Number of generators 655349 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.640919 GB ] [ VIRT MEM : 15.569450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.597560 s ] [ CPU TIME: 72652.202023 s ] <<<<< .. + +* Number of selectors 655349 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -247.4413065108678 + +.. >>>>> [ RES MEM : 4.723206 GB ] [ VIRT MEM : 15.654823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.781970 s ] [ CPU TIME: 72675.804202 s ] <<<<< .. + +* Number of generators 655349 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.723206 GB ] [ VIRT MEM : 15.654823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 579.790831 s ] [ CPU TIME: 72676.938469 s ] <<<<< .. + +* Number of selectors 655349 +* pt2_n_tasks_max 66 +* Number of tasks 754271 +* Number of fragmented tasks 10312 +* Number of threads for PT2 128 +* Memory (Gb) 12.58717015843838 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.526233 0.167E-02 0.660073 0.144E-01 0.011293 0.212E-03 102.2184 + 4 -247.528257 0.249E-02 0.681601 0.255E-01 0.011485 0.255E-03 123.6266 + 5 -247.527354 0.211E-02 0.674057 0.209E-01 0.011368 0.230E-03 143.3330 + 6 -247.527545 0.171E-02 0.677372 0.172E-01 0.011368 0.185E-03 164.1246 + 7 -247.527554 0.144E-02 0.676795 0.144E-01 0.011381 0.158E-03 179.0264 + 8 -247.527706 0.122E-02 0.678757 0.127E-01 0.011393 0.125E-03 197.4189 + 9 -247.527675 0.105E-02 0.678125 0.109E-01 0.011390 0.108E-03 217.1788 + 10 -247.528071 0.102E-02 0.682278 0.106E-01 0.011427 0.103E-03 221.1041 + 11 -247.528173 0.924E-03 0.682304 0.955E-02 0.011455 0.976E-04 227.1188 + 12 -247.527791 0.885E-03 0.678377 0.937E-02 0.011417 0.891E-04 241.5413 + 13 -247.527740 0.821E-03 0.677415 0.871E-02 0.011416 0.828E-04 246.7962 + 14 -247.527784 0.755E-03 0.677276 0.797E-02 0.011429 0.778E-04 260.0486 + 15 -247.527723 0.705E-03 0.677226 0.741E-02 0.011416 0.735E-04 271.0707 + 17 -247.527623 0.643E-03 0.676060 0.695E-02 0.011407 0.637E-04 276.8153 + 18 -247.527498 0.618E-03 0.674677 0.669E-02 0.011395 0.612E-04 288.0710 + 19 -247.527382 0.599E-03 0.674609 0.637E-02 0.011369 0.606E-04 303.2350 + 20 -247.527144 0.617E-03 0.672511 0.641E-02 0.011341 0.642E-04 317.4603 + 21 -247.527123 0.587E-03 0.672370 0.609E-02 0.011337 0.612E-04 319.8626 + 22 -247.527071 0.538E-03 0.671544 0.567E-02 0.011335 0.557E-04 326.1863 + 23 -247.526922 0.536E-03 0.670201 0.559E-02 0.011319 0.556E-04 330.7458 + 24 -247.526845 0.518E-03 0.669216 0.544E-02 0.011314 0.534E-04 339.9308 + 25 -247.526934 0.486E-03 0.670163 0.504E-02 0.011322 0.510E-04 345.4697 + 26 -247.526815 0.482E-03 0.668903 0.501E-02 0.011310 0.505E-04 348.7140 + 27 -247.526665 0.488E-03 0.667480 0.503E-02 0.011295 0.510E-04 362.2464 + 28 -247.526627 0.472E-03 0.667121 0.486E-02 0.011291 0.493E-04 374.9040 + 29 -247.526667 0.457E-03 0.667308 0.469E-02 0.011298 0.480E-04 386.7076 + 30 -247.526551 0.456E-03 0.666402 0.462E-02 0.011284 0.485E-04 398.0106 + 31 -247.526414 0.462E-03 0.665065 0.466E-02 0.011269 0.493E-04 403.9068 + 32 -247.526526 0.471E-03 0.666357 0.483E-02 0.011278 0.488E-04 413.4467 + 33 -247.526447 0.463E-03 0.665671 0.473E-02 0.011269 0.483E-04 417.2480 + 34 -247.526307 0.459E-03 0.664368 0.464E-02 0.011254 0.486E-04 430.5225 + 35 -247.526279 0.446E-03 0.663830 0.454E-02 0.011254 0.471E-04 437.1143 + 36 -247.526274 0.431E-03 0.663820 0.440E-02 0.011253 0.456E-04 440.3884 + 37 -247.526242 0.421E-03 0.663297 0.432E-02 0.011252 0.443E-04 443.8839 + 38 -247.526294 0.413E-03 0.663968 0.425E-02 0.011256 0.433E-04 445.9221 + 39 -247.526409 0.387E-03 0.664927 0.397E-02 0.011271 0.413E-04 451.0014 + 40 -247.526335 0.385E-03 0.664173 0.394E-02 0.011263 0.409E-04 455.5304 + 41 -247.526432 0.388E-03 0.665058 0.395E-02 0.011275 0.415E-04 463.8456 + 42 -247.526416 0.374E-03 0.665099 0.389E-02 0.011270 0.392E-04 472.9692 + 43 -247.526362 0.369E-03 0.664667 0.382E-02 0.011263 0.390E-04 483.2089 + 44 -247.526338 0.361E-03 0.664333 0.374E-02 0.011262 0.381E-04 486.1034 + 45 -247.526316 0.359E-03 0.663811 0.376E-02 0.011264 0.376E-04 490.0463 + 46 -247.526359 0.354E-03 0.664176 0.370E-02 0.011269 0.370E-04 492.5705 + 47 -247.526311 0.350E-03 0.663763 0.364E-02 0.011264 0.366E-04 503.1347 + 48 -247.526273 0.345E-03 0.663349 0.354E-02 0.011261 0.369E-04 506.9513 + 49 -247.526243 0.339E-03 0.663124 0.348E-02 0.011257 0.363E-04 510.8045 + 50 -247.526209 0.318E-03 0.662667 0.323E-02 0.011256 0.350E-04 515.4538 + 51 -247.526156 0.316E-03 0.662247 0.320E-02 0.011248 0.351E-04 521.8871 + 52 -247.526121 0.312E-03 0.661958 0.315E-02 0.011244 0.347E-04 524.3954 + 53 -247.526098 0.308E-03 0.661684 0.315E-02 0.011243 0.339E-04 527.0188 + 54 -247.526075 0.304E-03 0.661493 0.310E-02 0.011239 0.334E-04 532.4514 + 55 -247.526156 0.309E-03 0.662177 0.312E-02 0.011249 0.342E-04 537.0775 + 56 -247.526079 0.301E-03 0.661396 0.304E-02 0.011243 0.335E-04 538.9423 + 58 -247.526103 0.297E-03 0.661614 0.302E-02 0.011246 0.330E-04 545.4437 + 60 -247.526011 0.295E-03 0.660755 0.299E-02 0.011236 0.324E-04 551.0473 + 61 -247.526009 0.290E-03 0.660837 0.294E-02 0.011234 0.319E-04 552.9593 + 62 -247.525983 0.286E-03 0.660646 0.290E-02 0.011231 0.316E-04 558.3150 + 63 -247.525918 0.289E-03 0.660054 0.292E-02 0.011223 0.320E-04 562.3542 + 64 -247.525910 0.278E-03 0.660043 0.282E-02 0.011221 0.307E-04 565.2713 + 67 -247.525869 0.274E-03 0.659614 0.277E-02 0.011217 0.302E-04 569.9451 + 68 -247.525873 0.270E-03 0.659716 0.273E-02 0.011217 0.297E-04 572.1026 + 69 -247.525927 0.271E-03 0.660360 0.276E-02 0.011220 0.295E-04 577.1165 + 71 -247.525919 0.277E-03 0.660300 0.282E-02 0.011220 0.301E-04 582.5740 + 73 -247.525978 0.273E-03 0.660767 0.277E-02 0.011228 0.298E-04 585.1527 + 74 -247.526030 0.275E-03 0.661206 0.277E-02 0.011234 0.301E-04 590.8752 + 75 -247.525987 0.274E-03 0.660915 0.274E-02 0.011228 0.303E-04 593.2441 + 76 -247.526007 0.271E-03 0.660954 0.271E-02 0.011232 0.302E-04 597.2356 + 77 -247.525976 0.268E-03 0.660891 0.269E-02 0.011225 0.294E-04 600.6662 + 78 -247.525960 0.265E-03 0.660779 0.266E-02 0.011223 0.291E-04 604.8695 + 80 -247.525986 0.259E-03 0.661036 0.260E-02 0.011226 0.284E-04 610.1337 + 81 -247.525987 0.256E-03 0.661093 0.257E-02 0.011226 0.281E-04 612.5058 + 82 -247.526005 0.254E-03 0.661247 0.255E-02 0.011228 0.278E-04 616.3831 + 84 -247.526049 0.254E-03 0.661910 0.256E-02 0.011230 0.278E-04 620.8992 + 85 -247.526102 0.266E-03 0.662534 0.266E-02 0.011234 0.291E-04 624.0080 + 86 -247.526087 0.263E-03 0.662343 0.264E-02 0.011233 0.288E-04 627.6812 + 87 -247.526091 0.260E-03 0.662402 0.261E-02 0.011233 0.284E-04 631.8612 + 89 -247.526039 0.257E-03 0.661819 0.258E-02 0.011229 0.280E-04 635.1324 + 90 -247.526022 0.255E-03 0.661622 0.256E-02 0.011227 0.277E-04 636.7794 + 91 -247.526050 0.253E-03 0.661972 0.256E-02 0.011230 0.275E-04 641.8225 + 92 -247.526091 0.249E-03 0.662330 0.251E-02 0.011234 0.271E-04 645.1881 + 93 -247.526141 0.251E-03 0.662754 0.252E-02 0.011240 0.275E-04 648.3206 + 95 -247.526187 0.251E-03 0.663286 0.252E-02 0.011244 0.273E-04 650.2179 + 96 -247.526228 0.251E-03 0.663636 0.252E-02 0.011249 0.275E-04 655.4567 + 97 -247.526216 0.249E-03 0.663424 0.250E-02 0.011249 0.272E-04 657.6332 + 98 -247.526285 0.256E-03 0.664227 0.260E-02 0.011255 0.275E-04 660.6779 + 100 -247.526252 0.247E-03 0.663983 0.250E-02 0.011250 0.269E-04 662.6369 + 101 -247.526271 0.245E-03 0.664169 0.248E-02 0.011252 0.267E-04 665.7086 + 103 -247.526249 0.242E-03 0.663894 0.246E-02 0.011251 0.262E-04 669.3191 + 104 -247.526282 0.242E-03 0.664220 0.246E-02 0.011254 0.261E-04 675.8982 + 105 -247.526272 0.240E-03 0.664128 0.243E-02 0.011253 0.259E-04 679.3751 + 107 -247.526277 0.236E-03 0.664302 0.240E-02 0.011252 0.253E-04 682.0056 + 109 -247.526273 0.232E-03 0.664291 0.237E-02 0.011251 0.248E-04 684.5914 + 110 -247.526275 0.230E-03 0.664335 0.235E-02 0.011251 0.246E-04 687.3605 + 111 -247.526258 0.228E-03 0.664108 0.234E-02 0.011250 0.244E-04 691.0977 + 112 -247.526273 0.227E-03 0.664291 0.233E-02 0.011251 0.242E-04 692.6348 + 113 -247.526251 0.226E-03 0.664079 0.232E-02 0.011249 0.241E-04 696.5886 + 114 -247.526286 0.227E-03 0.664437 0.232E-02 0.011252 0.241E-04 700.5044 + 115 -247.526307 0.222E-03 0.664730 0.228E-02 0.011253 0.236E-04 703.8548 + 118 -247.526323 0.217E-03 0.664819 0.222E-02 0.011255 0.230E-04 705.7805 + 119 -247.526295 0.217E-03 0.664522 0.222E-02 0.011252 0.230E-04 708.8286 + 120 -247.526332 0.218E-03 0.664900 0.224E-02 0.011256 0.231E-04 713.3444 + 122 -247.526334 0.215E-03 0.664892 0.220E-02 0.011257 0.228E-04 716.3792 + 123 -247.526353 0.214E-03 0.665081 0.219E-02 0.011259 0.227E-04 720.8444 + 124 -247.526344 0.212E-03 0.665026 0.218E-02 0.011257 0.225E-04 725.0976 + 125 -247.526325 0.211E-03 0.664863 0.216E-02 0.011255 0.225E-04 729.5388 + 126 -247.526333 0.206E-03 0.664999 0.213E-02 0.011254 0.214E-04 736.0235 + 128 -247.526298 0.204E-03 0.664628 0.212E-02 0.011250 0.212E-04 739.9498 + 131 -247.526272 0.201E-03 0.664409 0.208E-02 0.011247 0.209E-04 743.1596 + 132 -247.526253 0.201E-03 0.664236 0.208E-02 0.011245 0.209E-04 744.9793 + 134 -247.526337 0.207E-03 0.665054 0.212E-02 0.011254 0.217E-04 749.5196 + 136 -247.526328 0.205E-03 0.665012 0.210E-02 0.011252 0.215E-04 754.3076 + 137 -247.526346 0.204E-03 0.665214 0.209E-02 0.011254 0.214E-04 757.7317 + 138 -247.526345 0.203E-03 0.665155 0.208E-02 0.011254 0.213E-04 761.0112 + 140 -247.526325 0.201E-03 0.665004 0.205E-02 0.011252 0.211E-04 762.4784 + 141 -247.526312 0.193E-03 0.664889 0.200E-02 0.011250 0.200E-04 765.2997 + 142 -247.526289 0.193E-03 0.664673 0.200E-02 0.011248 0.201E-04 769.0830 + 143 -247.526282 0.192E-03 0.664572 0.199E-02 0.011247 0.199E-04 772.0905 + 144 -247.526288 0.191E-03 0.664637 0.198E-02 0.011248 0.198E-04 774.2083 + 146 -247.526280 0.189E-03 0.664584 0.196E-02 0.011247 0.196E-04 776.5507 + 147 -247.526291 0.188E-03 0.664713 0.195E-02 0.011248 0.195E-04 781.0466 + 148 -247.526308 0.186E-03 0.664839 0.194E-02 0.011250 0.191E-04 782.2473 + 149 -247.526305 0.185E-03 0.664805 0.193E-02 0.011249 0.189E-04 784.2575 + 150 -247.526297 0.184E-03 0.664743 0.191E-02 0.011248 0.188E-04 785.5666 + 151 -247.526302 0.183E-03 0.664757 0.190E-02 0.011249 0.187E-04 787.9260 + 152 -247.526286 0.182E-03 0.664602 0.189E-02 0.011247 0.187E-04 792.8198 + 153 -247.526286 0.181E-03 0.664593 0.188E-02 0.011248 0.186E-04 796.6360 + 154 -247.526284 0.180E-03 0.664540 0.187E-02 0.011248 0.185E-04 799.3367 + 155 -247.526300 0.179E-03 0.664671 0.186E-02 0.011250 0.184E-04 803.0644 + 156 -247.526276 0.182E-03 0.664550 0.189E-02 0.011246 0.186E-04 805.4250 + 157 -247.526274 0.181E-03 0.664535 0.188E-02 0.011246 0.184E-04 809.9907 + 159 -247.526262 0.179E-03 0.664396 0.186E-02 0.011244 0.182E-04 812.3331 + 160 -247.526251 0.178E-03 0.664284 0.185E-02 0.011243 0.181E-04 817.1817 + 163 -247.526231 0.176E-03 0.664062 0.183E-02 0.011242 0.179E-04 821.6201 + 165 -247.526228 0.174E-03 0.664054 0.181E-02 0.011241 0.177E-04 824.7676 + 167 -247.526189 0.170E-03 0.663681 0.177E-02 0.011237 0.173E-04 826.3095 + 168 -247.526191 0.169E-03 0.663681 0.176E-02 0.011237 0.172E-04 828.9716 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.123719018289454E-002 + ------- + +.. >>>>> [ RES MEM : 4.213680 GB ] [ VIRT MEM : 15.172554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1414.413239 s ] [ CPU TIME: 178685.308365 s ] <<<<< .. + +* Number of generators 655349 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.213680 GB ] [ VIRT MEM : 15.172554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1414.440217 s ] [ CPU TIME: 178688.762450 s ] <<<<< .. + +* Number of selectors 655349 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8963772469080008 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.44130651 +# PT2 -0.08488419 0.00016901 +# rPT2 -0.08394093 0.00016713 +# +# E+PT2 -247.52619070 0.00016901 +# E+rPT2 -247.52524744 0.00016713 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.739882368439256E-003 + E = -247.441306510868 + Variance = 0.663680580243837 +/- 1.759809826727818E-003 + PT norm = 0.106005613921596 +/- 8.104341181738505E-005 + PT2 = -8.488419097311554E-002 +/- 1.690108912697454E-004 + rPT2 = -8.394093076992472E-002 +/- 1.671327883413561E-004 + E+PT2 = -247.526190701841 +/- 1.690108912697454E-004 + E+rPT2 = -247.525247441638 +/- 1.671327883413561E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.832265352433 + Vee = 287.677290477981 + Vecp = 0.000000000000000E+000 + T = 247.191690793743 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0922 -247.58911772 + -0.1015 -247.58991197 + -0.1131 -247.59020482 + -0.1295 -247.58681753 + -0.1524 -247.58362863 + -0.1863 -247.57846158 + -0.2263 -247.57512112 + =========== =================== + +* Number of unique alpha determinants 136706 +* Number of unique beta determinants 136703 + +.. >>>>> [ RES MEM : 3.097099 GB ] [ VIRT MEM : 14.358059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1425.280028 s ] [ CPU TIME: 180055.498610 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.553641837090254 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4413065109 0.002740 0.187E-02 + 1 -247.4543678033 0.002720 0.250E-03 + 2 -247.4547161879 0.002849 0.240E-04 + 3 -247.4547827803 0.002915 0.266E-05 + 4 -247.4547977710 0.002932 0.629E-06 + 5 -247.4548018808 0.002940 0.175E-06 + 6 -247.4548029039 0.002943 0.394E-07 + 7 -247.4548031276 0.002943 0.793E-08 + 8 -247.4548031695 0.002943 0.156E-08 + 9 -247.4548031780 0.002942 0.312E-09 + 10 -247.4548031796 0.002942 0.657E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.643108 GB ] [ VIRT MEM : 16.309135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1523.623855 s ] [ CPU TIME: 192557.765829 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.314949 GB ] [ VIRT MEM : 14.590374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1523.766191 s ] [ CPU TIME: 192575.982309 s ] <<<<< .. + +* Energy of state 1 -247.4548031796456 +* S^2 of state 1 0.2942258396744880E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.997269 GB ] [ VIRT MEM : 14.257305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1531.936401 s ] [ CPU TIME: 192723.350408 s ] <<<<< .. + +* Number of generators 1310707 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.020752 GB ] [ VIRT MEM : 14.268055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1532.374419 s ] [ CPU TIME: 192779.413126 s ] <<<<< .. + +* Number of selectors 1310707 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -247.4548031796456 + +.. >>>>> [ RES MEM : 3.216297 GB ] [ VIRT MEM : 14.478992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1532.792016 s ] [ CPU TIME: 192832.861610 s ] <<<<< .. + +* Number of generators 1310707 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.226112 GB ] [ VIRT MEM : 14.489738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1532.813938 s ] [ CPU TIME: 192835.667679 s ] <<<<< .. + +* Number of selectors 1310707 +* pt2_n_tasks_max 132 +* Number of tasks 1475496 +* Number of fragmented tasks 10925 +* Number of threads for PT2 128 +* Memory (Gb) 25.16300701308996 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.532246 0.126E-02 0.615407 0.124E-01 0.010060 0.186E-03 512.3368 + 4 -247.531368 0.127E-02 0.608839 0.109E-01 0.009936 0.185E-03 622.8725 + 5 -247.530339 0.146E-02 0.596768 0.153E-01 0.009858 0.162E-03 724.0352 + 6 -247.531518 0.171E-02 0.608883 0.178E-01 0.009974 0.179E-03 825.1137 + 7 -247.532131 0.156E-02 0.615403 0.163E-01 0.010033 0.159E-03 914.6106 + 8 -247.532063 0.136E-02 0.615472 0.140E-01 0.010015 0.144E-03 1014.3749 + 9 -247.532013 0.119E-02 0.614832 0.122E-01 0.010009 0.127E-03 1101.0887 + 10 -247.532039 0.101E-02 0.614869 0.105E-01 0.010012 0.104E-03 1119.1787 + 11 -247.532412 0.967E-03 0.619002 0.103E-01 0.010047 0.962E-04 1144.8555 + 12 -247.532310 0.860E-03 0.616633 0.954E-02 0.010056 0.825E-04 1199.4335 + 13 -247.532665 0.868E-03 0.620232 0.949E-02 0.010091 0.840E-04 1223.7410 + 14 -247.532545 0.812E-03 0.618699 0.891E-02 0.010085 0.779E-04 1292.7907 + 15 -247.532494 0.756E-03 0.617561 0.837E-02 0.010090 0.726E-04 1346.1653 + 16 -247.532400 0.712E-03 0.616616 0.786E-02 0.010079 0.684E-04 1350.3009 + 17 -247.532166 0.709E-03 0.614236 0.776E-02 0.010056 0.684E-04 1369.1234 + 18 -247.532192 0.669E-03 0.614437 0.730E-02 0.010060 0.652E-04 1421.8814 + 19 -247.531930 0.685E-03 0.612123 0.728E-02 0.010029 0.693E-04 1496.6161 + 20 -247.531919 0.650E-03 0.612780 0.694E-02 0.010018 0.666E-04 1569.7735 + 21 -247.531763 0.621E-03 0.610973 0.654E-02 0.010006 0.641E-04 1580.6794 + 22 -247.531776 0.592E-03 0.611177 0.623E-02 0.010005 0.611E-04 1603.2172 + 23 -247.531738 0.567E-03 0.611416 0.596E-02 0.009994 0.594E-04 1624.8664 + 24 -247.532017 0.586E-03 0.614434 0.621E-02 0.010020 0.600E-04 1663.4004 + 25 -247.531880 0.579E-03 0.612880 0.616E-02 0.010009 0.587E-04 1681.8867 + 26 -247.531902 0.557E-03 0.612914 0.591E-02 0.010012 0.565E-04 1696.2595 + 27 -247.531724 0.563E-03 0.611015 0.592E-02 0.009995 0.580E-04 1764.0484 + 28 -247.531597 0.558E-03 0.610077 0.578E-02 0.009976 0.589E-04 1826.7383 + 29 -247.531740 0.557E-03 0.611329 0.571E-02 0.009993 0.594E-04 1880.9594 + 30 -247.531765 0.539E-03 0.611672 0.553E-02 0.009995 0.574E-04 1929.0367 + 31 -247.531888 0.535E-03 0.612786 0.546E-02 0.010008 0.572E-04 1946.1507 + 32 -247.532042 0.542E-03 0.614132 0.550E-02 0.010027 0.580E-04 1997.4306 + 33 -247.532138 0.534E-03 0.615288 0.546E-02 0.010034 0.565E-04 2013.8876 + 34 -247.532271 0.528E-03 0.616612 0.542E-02 0.010047 0.554E-04 2077.3676 + 35 -247.532105 0.539E-03 0.614848 0.555E-02 0.010032 0.558E-04 2100.8507 + 36 -247.532140 0.525E-03 0.615436 0.543E-02 0.010032 0.543E-04 2120.3453 + 37 -247.532161 0.503E-03 0.615529 0.523E-02 0.010036 0.519E-04 2137.3097 + 38 -247.532134 0.490E-03 0.615086 0.511E-02 0.010036 0.505E-04 2148.7699 + 39 -247.532313 0.510E-03 0.616726 0.524E-02 0.010056 0.530E-04 2169.1929 + 40 -247.532315 0.486E-03 0.616597 0.503E-02 0.010058 0.500E-04 2194.6735 + 41 -247.532351 0.476E-03 0.617123 0.493E-02 0.010060 0.487E-04 2235.8199 + 42 -247.532391 0.466E-03 0.617441 0.483E-02 0.010065 0.478E-04 2271.0997 + 43 -247.532313 0.460E-03 0.616660 0.478E-02 0.010056 0.467E-04 2315.4346 + 44 -247.532340 0.450E-03 0.616837 0.467E-02 0.010060 0.458E-04 2325.8603 + 45 -247.532384 0.429E-03 0.617402 0.450E-02 0.010063 0.432E-04 2344.0312 + 46 -247.532405 0.420E-03 0.617602 0.441E-02 0.010065 0.423E-04 2351.9733 + 47 -247.532453 0.414E-03 0.618185 0.435E-02 0.010068 0.416E-04 2389.4089 + 48 -247.532535 0.404E-03 0.618995 0.427E-02 0.010078 0.404E-04 2405.3404 + 49 -247.532440 0.407E-03 0.617935 0.431E-02 0.010070 0.404E-04 2426.2312 + 50 -247.532451 0.400E-03 0.618022 0.434E-02 0.010072 0.384E-04 2445.2944 + 51 -247.532548 0.404E-03 0.619017 0.437E-02 0.010082 0.391E-04 2467.2747 + 52 -247.532536 0.387E-03 0.619281 0.417E-02 0.010076 0.380E-04 2484.0705 + 53 -247.532485 0.383E-03 0.618728 0.413E-02 0.010071 0.376E-04 2495.6771 + 54 -247.532459 0.377E-03 0.618488 0.406E-02 0.010069 0.370E-04 2515.9812 + 55 -247.532420 0.372E-03 0.618011 0.401E-02 0.010066 0.364E-04 2531.8297 + 56 -247.532388 0.369E-03 0.617616 0.398E-02 0.010064 0.359E-04 2539.8507 + 57 -247.532476 0.373E-03 0.618510 0.401E-02 0.010073 0.364E-04 2544.8809 + 58 -247.532382 0.379E-03 0.617670 0.403E-02 0.010062 0.374E-04 2567.1580 + 59 -247.532434 0.371E-03 0.618260 0.395E-02 0.010067 0.367E-04 2571.7462 + 60 -247.532352 0.374E-03 0.617471 0.397E-02 0.010058 0.371E-04 2584.5853 + 61 -247.532358 0.368E-03 0.617628 0.390E-02 0.010057 0.365E-04 2598.4727 + 62 -247.532344 0.362E-03 0.617449 0.384E-02 0.010056 0.359E-04 2612.7554 + 63 -247.532298 0.359E-03 0.616979 0.381E-02 0.010051 0.357E-04 2631.9640 + 64 -247.532282 0.355E-03 0.616718 0.376E-02 0.010051 0.353E-04 2639.1674 + 65 -247.532262 0.350E-03 0.616540 0.371E-02 0.010048 0.349E-04 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283 -247.532631 0.162E-03 0.620424 0.174E-02 0.010083 0.156E-04 4219.3367 + 284 -247.532634 0.162E-03 0.620448 0.174E-02 0.010083 0.156E-04 4229.2444 + 286 -247.532634 0.161E-03 0.620480 0.173E-02 0.010083 0.155E-04 4235.3403 + 287 -247.532630 0.160E-03 0.620442 0.172E-02 0.010083 0.154E-04 4238.9489 + 288 -247.532628 0.160E-03 0.620442 0.172E-02 0.010082 0.155E-04 4246.9324 + 289 -247.532618 0.160E-03 0.620339 0.171E-02 0.010081 0.155E-04 4251.4333 + 290 -247.532615 0.159E-03 0.620323 0.171E-02 0.010081 0.155E-04 4256.1030 + 291 -247.532611 0.159E-03 0.620266 0.170E-02 0.010080 0.154E-04 4258.0527 + 292 -247.532597 0.159E-03 0.620119 0.170E-02 0.010079 0.154E-04 4263.4337 + 293 -247.532610 0.159E-03 0.620260 0.170E-02 0.010080 0.154E-04 4272.9909 + 294 -247.532612 0.158E-03 0.620292 0.170E-02 0.010080 0.153E-04 4281.0433 + 296 -247.532610 0.158E-03 0.620292 0.169E-02 0.010080 0.153E-04 4286.6560 + 297 -247.532613 0.157E-03 0.620324 0.168E-02 0.010080 0.152E-04 4292.4617 + 298 -247.532602 0.157E-03 0.620189 0.168E-02 0.010079 0.152E-04 4299.0412 + 299 -247.532596 0.156E-03 0.620135 0.168E-02 0.010079 0.151E-04 4305.5518 + 300 -247.532599 0.156E-03 0.620157 0.167E-02 0.010079 0.151E-04 4309.1840 + 302 -247.532604 0.156E-03 0.620227 0.167E-02 0.010079 0.150E-04 4315.9895 + 303 -247.532596 0.155E-03 0.620139 0.167E-02 0.010079 0.150E-04 4319.5573 + 304 -247.532592 0.155E-03 0.620110 0.166E-02 0.010078 0.150E-04 4320.6522 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.007806810151731E-002 + ------- + +.. >>>>> [ RES MEM : 4.409573 GB ] [ VIRT MEM : 15.498116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5859.114322 s ] [ CPU TIME: 743451.824097 s ] <<<<< .. + +* Number of generators 1310707 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.409573 GB ] [ VIRT MEM : 15.498116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5859.140234 s ] [ CPU TIME: 743455.138047 s ] <<<<< .. + +* Number of selectors 1310707 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9056942971108508 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.45480318 +# PT2 -0.07778915 0.00015472 +# rPT2 -0.07701301 0.00015317 +# +# E+PT2 -247.53259233 0.00015472 +# E+rPT2 -247.53181619 0.00015317 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.942258396744880E-003 + E = -247.454803179646 + Variance = 0.620109597251463 +/- 1.660295664902475E-003 + PT norm = 0.100389581638322 +/- 7.446931664390861E-005 + PT2 = -7.778914789753785E-002 +/- 1.547174711310383E-004 + rPT2 = -7.701300558257414E-002 +/- 1.531737753912785E-004 + E+PT2 = -247.532592327543 +/- 1.547174711310383E-004 + E+rPT2 = -247.531816185228 +/- 1.531737753912785E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.837571417593 + Vee = 287.646051319841 + Vecp = 0.000000000000000E+000 + T = 247.214739348265 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0839 -247.60483641 + -0.0922 -247.59653804 + -0.1015 -247.59393007 + -0.1131 -247.59265840 + -0.1295 -247.58922095 + -0.1524 -247.58584689 + -0.1863 -247.58078649 + =========== =================== + +* Number of unique alpha determinants 225185 +* Number of unique beta determinants 225194 + +.. >>>>> [ RES MEM : 3.846809 GB ] [ VIRT MEM : 15.537682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5885.768815 s ] [ CPU TIME: 746815.442459 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.854047011584044 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4548031796 0.002942 0.175E-02 + 1 -247.4675243959 0.002953 0.247E-03 + 2 -247.4678635092 0.003098 0.215E-04 + 3 -247.4679271401 0.003172 0.267E-05 + 4 -247.4679432930 0.003193 0.744E-06 + 5 -247.4679483417 0.003200 0.220E-06 + 6 -247.4679496703 0.003204 0.511E-07 + 7 -247.4679499718 0.003204 0.110E-07 + 8 -247.4679500320 0.003204 0.225E-08 + 9 -247.4679500444 0.003203 0.469E-09 + 10 -247.4679500470 0.003203 0.105E-09 + 11 -247.4679500476 0.003203 0.252E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.642330 GB ] [ VIRT MEM : 19.000908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6170.044776 s ] [ CPU TIME: 782756.248435 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.790722 GB ] [ VIRT MEM : 15.477455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6170.351794 s ] [ CPU TIME: 782775.486769 s ] <<<<< .. + +* Energy of state 1 -247.4679500476037 +* S^2 of state 1 0.3202822782011125E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.568928 GB ] [ VIRT MEM : 15.251831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6184.807031 s ] [ CPU TIME: 782993.953211 s ] <<<<< .. + +* Number of generators 2621409 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.524246 GB ] [ VIRT MEM : 14.939835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6185.546125 s ] [ CPU TIME: 783077.188877 s ] <<<<< .. + +* Number of selectors 2621409 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -247.4679500476037 + +.. >>>>> [ RES MEM : 3.915691 GB ] [ VIRT MEM : 15.353916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6186.325932 s ] [ CPU TIME: 783176.999091 s ] <<<<< .. + +* Number of generators 2621409 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.935226 GB ] [ VIRT MEM : 15.373451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6186.368911 s ] [ CPU TIME: 783182.500363 s ] <<<<< .. + +* Number of selectors 2621409 +* pt2_n_tasks_max 263 +* Number of tasks 2907424 +* Number of fragmented tasks 11493 +* Number of threads for PT2 128 +* Memory (Gb) 50.31461392130703 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.537635 0.238E-02 0.567254 0.260E-01 0.008856 0.218E-03 1547.2294 + 4 -247.536639 0.191E-02 0.555134 0.216E-01 0.008777 0.169E-03 1878.1963 + 5 -247.537390 0.165E-02 0.562580 0.181E-01 0.008845 0.147E-03 2187.8553 + 6 -247.537937 0.144E-02 0.566657 0.152E-01 0.008922 0.142E-03 2501.4829 + 7 -247.538125 0.119E-02 0.568867 0.128E-01 0.008939 0.114E-03 2742.9401 + 8 -247.537919 0.105E-02 0.566485 0.113E-01 0.008916 0.101E-03 3043.7270 + 9 -247.537477 0.104E-02 0.562460 0.110E-01 0.008864 0.103E-03 3313.8400 + 10 -247.537160 0.983E-03 0.559992 0.102E-01 0.008822 0.102E-03 3374.3134 + 11 -247.537222 0.880E-03 0.560682 0.917E-02 0.008830 0.902E-04 3433.2364 + 12 -247.537274 0.803E-03 0.561512 0.839E-02 0.008835 0.823E-04 3599.6452 + 13 -247.537197 0.744E-03 0.560926 0.770E-02 0.008822 0.781E-04 3662.4805 + 14 -247.537183 0.688E-03 0.560296 0.715E-02 0.008830 0.726E-04 3843.5238 + 15 -247.537424 0.689E-03 0.561784 0.683E-02 0.008867 0.779E-04 3937.1491 + 16 -247.537226 0.675E-03 0.559935 0.665E-02 0.008845 0.763E-04 3966.5826 + 17 -247.537337 0.643E-03 0.560852 0.631E-02 0.008861 0.734E-04 4014.0795 + 18 -247.537013 0.681E-03 0.557864 0.665E-02 0.008823 0.771E-04 4135.7304 + 19 -247.537159 0.661E-03 0.559514 0.650E-02 0.008834 0.737E-04 4351.9129 + 20 -247.537307 0.644E-03 0.561266 0.641E-02 0.008845 0.707E-04 4558.2436 + 21 -247.537344 0.628E-03 0.562140 0.624E-02 0.008843 0.691E-04 4585.5925 + 22 -247.537142 0.632E-03 0.560029 0.632E-02 0.008822 0.692E-04 4667.1574 + 23 -247.537112 0.604E-03 0.559869 0.603E-02 0.008817 0.663E-04 4720.1064 + 24 -247.537259 0.577E-03 0.560973 0.575E-02 0.008836 0.632E-04 4823.4389 + 25 -247.537160 0.562E-03 0.559863 0.562E-02 0.008826 0.614E-04 4877.7300 + 26 -247.537181 0.541E-03 0.560292 0.542E-02 0.008826 0.590E-04 4919.4984 + 27 -247.537113 0.526E-03 0.559587 0.523E-02 0.008818 0.581E-04 5114.4565 + 28 -247.537223 0.519E-03 0.560405 0.511E-02 0.008835 0.586E-04 5299.3579 + 29 -247.537351 0.517E-03 0.561998 0.518E-02 0.008846 0.575E-04 5472.5954 + 30 -247.537284 0.504E-03 0.561182 0.507E-02 0.008841 0.558E-04 5625.4250 + 31 -247.537432 0.509E-03 0.562915 0.521E-02 0.008854 0.554E-04 5668.6644 + 32 -247.537432 0.500E-03 0.562841 0.513E-02 0.008853 0.543E-04 5818.2434 + 33 -247.537400 0.486E-03 0.562117 0.502E-02 0.008856 0.527E-04 5868.2925 + 34 -247.537420 0.469E-03 0.562242 0.482E-02 0.008859 0.515E-04 6051.9814 + 35 -247.537382 0.457E-03 0.561765 0.470E-02 0.008857 0.501E-04 6119.8917 + 36 -247.537522 0.474E-03 0.562983 0.479E-02 0.008874 0.526E-04 6176.7861 + 37 -247.537489 0.462E-03 0.562576 0.468E-02 0.008872 0.512E-04 6216.2257 + 38 -247.537483 0.449E-03 0.562361 0.456E-02 0.008875 0.499E-04 6258.5531 + 39 -247.537621 0.444E-03 0.564083 0.460E-02 0.008886 0.488E-04 6309.8540 + 40 -247.537736 0.448E-03 0.565329 0.466E-02 0.008896 0.488E-04 6374.9211 + 41 -247.537878 0.460E-03 0.566824 0.478E-02 0.008909 0.493E-04 6482.1655 + 42 -247.537814 0.453E-03 0.566035 0.473E-02 0.008904 0.485E-04 6578.8775 + 43 -247.537832 0.446E-03 0.566150 0.463E-02 0.008906 0.483E-04 6716.7612 + 44 -247.537773 0.440E-03 0.565560 0.456E-02 0.008900 0.475E-04 6748.7367 + 45 -247.537773 0.430E-03 0.565518 0.446E-02 0.008900 0.464E-04 6795.7471 + 46 -247.537824 0.423E-03 0.566177 0.441E-02 0.008904 0.455E-04 6819.1232 + 47 -247.537866 0.416E-03 0.566771 0.435E-02 0.008906 0.446E-04 6924.7855 + 48 -247.537882 0.407E-03 0.566853 0.426E-02 0.008909 0.437E-04 6966.8561 + 49 -247.537894 0.400E-03 0.567372 0.418E-02 0.008904 0.429E-04 7009.9079 + 50 -247.537880 0.392E-03 0.567157 0.410E-02 0.008904 0.420E-04 7064.4434 + 51 -247.537869 0.384E-03 0.566962 0.403E-02 0.008904 0.412E-04 7126.1741 + 52 -247.537794 0.374E-03 0.566112 0.390E-02 0.008898 0.404E-04 7166.7446 + 53 -247.537776 0.367E-03 0.565960 0.383E-02 0.008895 0.397E-04 7193.5026 + 54 -247.537917 0.387E-03 0.567125 0.393E-02 0.008913 0.429E-04 7246.0374 + 55 -247.537835 0.396E-03 0.566341 0.400E-02 0.008904 0.437E-04 7288.5943 + 56 -247.537881 0.391E-03 0.566912 0.397E-02 0.008907 0.430E-04 7316.5136 + 57 -247.537935 0.388E-03 0.567303 0.392E-02 0.008914 0.428E-04 7330.8878 + 58 -247.537949 0.376E-03 0.567328 0.382E-02 0.008917 0.412E-04 7385.6058 + 59 -247.537999 0.373E-03 0.567907 0.380E-02 0.008921 0.407E-04 7399.5847 + 60 -247.538093 0.379E-03 0.568680 0.382E-02 0.008933 0.419E-04 7440.3306 + 61 -247.538091 0.373E-03 0.568649 0.375E-02 0.008932 0.412E-04 7473.8396 + 62 -247.538026 0.372E-03 0.567722 0.381E-02 0.008930 0.406E-04 7514.3323 + 63 -247.537962 0.372E-03 0.567056 0.381E-02 0.008923 0.405E-04 7572.5901 + 64 -247.538001 0.368E-03 0.567261 0.376E-02 0.008929 0.403E-04 7595.1342 + 65 -247.537980 0.363E-03 0.567258 0.370E-02 0.008925 0.398E-04 7621.2341 + 66 -247.538050 0.364E-03 0.568018 0.372E-02 0.008931 0.397E-04 7634.4642 + 67 -247.538092 0.361E-03 0.568619 0.371E-02 0.008933 0.392E-04 7674.3722 + 68 -247.538042 0.359E-03 0.568154 0.369E-02 0.008927 0.391E-04 7719.3014 + 69 -247.538002 0.356E-03 0.567739 0.368E-02 0.008923 0.384E-04 7767.6515 + 70 -247.537996 0.351E-03 0.567456 0.364E-02 0.008926 0.379E-04 7773.5633 + 71 -247.537966 0.347E-03 0.567122 0.360E-02 0.008923 0.375E-04 7814.3029 + 72 -247.537950 0.343E-03 0.566902 0.356E-02 0.008922 0.370E-04 7818.4112 + 73 -247.537990 0.340E-03 0.567418 0.355E-02 0.008925 0.367E-04 7832.5993 + 74 -247.537928 0.341E-03 0.566816 0.355E-02 0.008918 0.369E-04 7878.5488 + 75 -247.537906 0.338E-03 0.566440 0.352E-02 0.008918 0.364E-04 7895.1919 + 76 -247.537924 0.332E-03 0.566627 0.348E-02 0.008919 0.352E-04 7919.1185 + 77 -247.537932 0.327E-03 0.566600 0.343E-02 0.008921 0.348E-04 7961.5378 + 78 -247.537933 0.323E-03 0.566557 0.339E-02 0.008922 0.344E-04 7995.4275 + 79 -247.537915 0.320E-03 0.566440 0.335E-02 0.008920 0.341E-04 8000.9366 + 80 -247.537989 0.324E-03 0.567185 0.339E-02 0.008927 0.345E-04 8042.3590 + 81 -247.537932 0.325E-03 0.566579 0.340E-02 0.008921 0.345E-04 8059.7341 + 82 -247.537879 0.326E-03 0.566130 0.339E-02 0.008915 0.347E-04 8097.6377 + 83 -247.537902 0.323E-03 0.566466 0.337E-02 0.008917 0.344E-04 8103.2086 + 84 -247.537938 0.322E-03 0.566918 0.336E-02 0.008919 0.340E-04 8138.5882 + 85 -247.538014 0.327E-03 0.567681 0.341E-02 0.008927 0.345E-04 8160.3866 + 86 -247.537978 0.325E-03 0.567180 0.341E-02 0.008925 0.341E-04 8194.9322 + 87 -247.537939 0.324E-03 0.566822 0.339E-02 0.008920 0.341E-04 8233.7898 + 88 -247.537941 0.320E-03 0.566829 0.335E-02 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0.172E-02 0.008942 0.152E-04 11919.0452 + 301 -247.538224 0.158E-03 0.570035 0.172E-02 0.008942 0.151E-04 11924.4857 + 302 -247.538226 0.158E-03 0.570050 0.171E-02 0.008943 0.151E-04 11938.0685 + 303 -247.538217 0.157E-03 0.569960 0.171E-02 0.008942 0.151E-04 11943.5203 + 304 -247.538226 0.157E-03 0.570034 0.170E-02 0.008943 0.151E-04 11948.1632 + 305 -247.538222 0.157E-03 0.570003 0.170E-02 0.008942 0.150E-04 11958.6684 + 306 -247.538225 0.156E-03 0.570029 0.169E-02 0.008943 0.150E-04 11980.0255 + 307 -247.538225 0.156E-03 0.570028 0.169E-02 0.008943 0.149E-04 12001.9546 + 308 -247.538240 0.156E-03 0.570199 0.169E-02 0.008944 0.149E-04 12012.9507 + 309 -247.538231 0.156E-03 0.570090 0.169E-02 0.008943 0.149E-04 12014.7512 + 310 -247.538267 0.157E-03 0.570443 0.171E-02 0.008947 0.150E-04 12040.1109 + 311 -247.538281 0.157E-03 0.570571 0.170E-02 0.008949 0.150E-04 12061.4064 + 312 -247.538288 0.157E-03 0.570659 0.170E-02 0.008949 0.150E-04 12075.3247 + 313 -247.538288 0.156E-03 0.570670 0.170E-02 0.008949 0.149E-04 12084.9970 + 314 -247.538286 0.156E-03 0.570621 0.169E-02 0.008949 0.149E-04 12089.0839 + 315 -247.538289 0.155E-03 0.570671 0.169E-02 0.008949 0.149E-04 12090.8205 + 316 -247.538290 0.155E-03 0.570666 0.168E-02 0.008950 0.148E-04 12117.5770 + 317 -247.538302 0.155E-03 0.570800 0.168E-02 0.008951 0.148E-04 12137.4398 + 318 -247.538309 0.154E-03 0.570887 0.168E-02 0.008951 0.148E-04 12141.3183 + 319 -247.538307 0.154E-03 0.570853 0.167E-02 0.008951 0.147E-04 12147.8926 + 320 -247.538312 0.154E-03 0.570918 0.167E-02 0.008952 0.147E-04 12164.0416 + 321 -247.538309 0.153E-03 0.570880 0.166E-02 0.008951 0.146E-04 12165.1079 + 322 -247.538306 0.153E-03 0.570868 0.166E-02 0.008951 0.146E-04 12188.7246 + 323 -247.538312 0.152E-03 0.570925 0.166E-02 0.008951 0.146E-04 12194.2149 + 324 -247.538302 0.152E-03 0.570821 0.165E-02 0.008950 0.145E-04 12199.8379 + 325 -247.538291 0.151E-03 0.570744 0.164E-02 0.008949 0.144E-04 12212.6934 + 327 -247.538317 0.151E-03 0.571021 0.165E-02 0.008951 0.145E-04 12216.2121 + 328 -247.538316 0.151E-03 0.571020 0.164E-02 0.008951 0.144E-04 12241.8960 + 329 -247.538326 0.151E-03 0.571137 0.164E-02 0.008952 0.144E-04 12267.4844 + 330 -247.538323 0.150E-03 0.571088 0.164E-02 0.008952 0.144E-04 12269.6066 + 331 -247.538316 0.150E-03 0.571016 0.163E-02 0.008951 0.143E-04 12297.0053 + 335 -247.538321 0.148E-03 0.571054 0.161E-02 0.008952 0.142E-04 12310.1731 + 336 -247.538317 0.148E-03 0.571005 0.161E-02 0.008952 0.141E-04 12313.8268 + 337 -247.538311 0.148E-03 0.570945 0.160E-02 0.008951 0.141E-04 12317.9599 + 338 -247.538311 0.147E-03 0.570940 0.160E-02 0.008951 0.141E-04 12323.8288 + 339 -247.538303 0.147E-03 0.570853 0.160E-02 0.008950 0.140E-04 12327.8396 + 340 -247.538297 0.147E-03 0.570777 0.159E-02 0.008950 0.140E-04 12338.2324 + 342 -247.538290 0.146E-03 0.570703 0.159E-02 0.008949 0.139E-04 12366.7156 + 343 -247.538285 0.146E-03 0.570638 0.158E-02 0.008949 0.139E-04 12376.3916 + 344 -247.538285 0.145E-03 0.570619 0.158E-02 0.008949 0.139E-04 12381.0863 + 345 -247.538284 0.145E-03 0.570619 0.157E-02 0.008949 0.138E-04 12383.7338 + 346 -247.538274 0.145E-03 0.570511 0.157E-02 0.008948 0.138E-04 12407.1864 + 347 -247.538308 0.144E-03 0.570810 0.157E-02 0.008952 0.138E-04 12419.6784 + 348 -247.538309 0.144E-03 0.570815 0.156E-02 0.008952 0.137E-04 12422.8230 + 349 -247.538305 0.143E-03 0.570752 0.156E-02 0.008952 0.137E-04 12427.8495 + 350 -247.538298 0.143E-03 0.570687 0.156E-02 0.008951 0.137E-04 12449.0714 + 351 -247.538300 0.143E-03 0.570741 0.155E-02 0.008951 0.136E-04 12457.3846 + 352 -247.538314 0.143E-03 0.570917 0.156E-02 0.008952 0.136E-04 12474.0042 + 353 -247.538315 0.143E-03 0.570931 0.155E-02 0.008952 0.136E-04 12476.1316 + 355 -247.538317 0.142E-03 0.570944 0.154E-02 0.008952 0.135E-04 12480.1397 + 356 -247.538319 0.141E-03 0.570973 0.154E-02 0.008952 0.135E-04 12489.1906 + 357 -247.538332 0.142E-03 0.571123 0.154E-02 0.008953 0.135E-04 12508.3956 + 358 -247.538324 0.141E-03 0.571043 0.154E-02 0.008952 0.135E-04 12516.0417 + 359 -247.538314 0.141E-03 0.570928 0.154E-02 0.008952 0.135E-04 12531.9931 + 360 -247.538311 0.141E-03 0.570909 0.154E-02 0.008951 0.134E-04 12546.2976 + 361 -247.538310 0.141E-03 0.570880 0.153E-02 0.008951 0.134E-04 12570.3896 + 362 -247.538305 0.140E-03 0.570816 0.153E-02 0.008951 0.133E-04 12576.7629 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.950977895157012E-003 + ------- + +.. >>>>> [ RES MEM : 4.968544 GB ] [ VIRT MEM : 16.204601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18775.453607 s ] [ CPU TIME: 2390030.515596 s ] <<<<< .. + +* Number of generators 2621409 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.969414 GB ] [ VIRT MEM : 16.204601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18775.513212 s ] [ CPU TIME: 2390038.141880 s ] <<<<< .. + +* Number of selectors 2621409 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9152202814798998 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.46795005 +# PT2 -0.07035517 0.00014026 +# rPT2 -0.06973101 0.00013902 +# +# E+PT2 -247.53830522 0.00014026 +# E+rPT2 -247.53768106 0.00013902 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.202822782011125E-003 + E = -247.467950047604 + Variance = 0.570816257067708 +/- 1.529836537911546E-003 + PT norm = 9.460960783745492E-002 +/- 7.054877245976094E-005 + PT2 = -7.035516975033254E-002 +/- 1.402620453623178E-004 + rPT2 = -6.973100902989891E-002 +/- 1.390177009936878E-004 + E+PT2 = -247.538305217354 +/- 1.402620453623178E-004 + E+rPT2 = -247.537681056634 +/- 1.390177009936878E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.850686145248 + Vee = 287.619822920990 + Vecp = 0.000000000000000E+000 + T = 247.240935606814 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0770 -247.59384195 + -0.0839 -247.59881876 + -0.0922 -247.59645415 + -0.1015 -247.59476730 + -0.1131 -247.59359019 + -0.1295 -247.59064850 + -0.1524 -247.58746432 + =========== =================== + +* Number of unique alpha determinants 372668 +* Number of unique beta determinants 372672 + +.. >>>>> [ RES MEM : 5.005032 GB ] [ VIRT MEM : 17.043823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18865.784778 s ] [ CPU TIME: 2401222.478353 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.300024304538965 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4679500476 0.003203 0.168E-02 + 1 -247.4805339942 0.003163 0.246E-03 + 2 -247.4808752105 0.003319 0.209E-04 + 3 -247.4809379184 0.003397 0.270E-05 + 4 -247.4809548313 0.003420 0.850E-06 + 5 -247.4809608745 0.003426 0.277E-06 + 6 -247.4809626247 0.003430 0.667E-07 + 7 -247.4809630337 0.003431 0.151E-07 + 8 -247.4809631191 0.003431 0.341E-08 + 9 -247.4809631383 0.003431 0.772E-09 + 10 -247.4809631427 0.003431 0.181E-09 + 11 -247.4809631437 0.003431 0.436E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.106834 GB ] [ VIRT MEM : 24.512615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19844.903102 s ] [ CPU TIME: 2523210.761824 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.403664 GB ] [ VIRT MEM : 17.465725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19845.424915 s ] [ CPU TIME: 2523225.534679 s ] <<<<< .. + +* Energy of state 1 -247.4809631437280 +* S^2 of state 1 0.3431016961897510E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.958118 GB ] [ VIRT MEM : 16.993027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19871.808719 s ] [ CPU TIME: 2523546.348626 s ] <<<<< .. + +* Number of generators 5242855 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.918610 GB ] [ VIRT MEM : 16.496456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19873.339955 s ] [ CPU TIME: 2523681.982314 s ] <<<<< .. + +* Number of selectors 5242855 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -247.4809631437280 + +.. >>>>> [ RES MEM : 5.700897 GB ] [ VIRT MEM : 17.326550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19875.179683 s ] [ CPU TIME: 2523908.535372 s ] <<<<< .. + +* Number of generators 5242855 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.739925 GB ] [ VIRT MEM : 17.365616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19875.259437 s ] [ CPU TIME: 2523913.336819 s ] <<<<< .. + +* Number of selectors 5242855 +* pt2_n_tasks_max 525 +* Number of tasks 5728082 +* Number of fragmented tasks 12064 +* Number of threads for PT2 128 +* Memory (Gb) 65.75576864127069 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.540526 0.200E-02 0.483455 0.221E-01 0.007553 0.176E-03 4790.8094 + 4 -247.541465 0.168E-02 0.494826 0.192E-01 0.007632 0.145E-03 5847.7686 + 5 -247.541375 0.127E-02 0.493410 0.146E-01 0.007626 0.110E-03 6827.5400 + 6 -247.542051 0.126E-02 0.500591 0.140E-01 0.007682 0.108E-03 7805.3549 + 7 -247.542491 0.117E-02 0.505450 0.129E-01 0.007719 0.104E-03 8582.2068 + 8 -247.542138 0.107E-02 0.502020 0.116E-01 0.007686 0.961E-04 9531.9456 + 9 -247.542532 0.101E-02 0.505698 0.107E-01 0.007725 0.921E-04 10358.7715 + 10 -247.542875 0.961E-03 0.508585 0.993E-02 0.007766 0.917E-04 10584.6848 + 11 -247.542885 0.868E-03 0.508858 0.899E-02 0.007766 0.824E-04 10766.8465 + 12 -247.542968 0.793E-03 0.509653 0.826E-02 0.007779 0.757E-04 11430.3617 + 13 -247.543339 0.821E-03 0.513131 0.838E-02 0.007821 0.816E-04 11590.3583 + 14 -247.543683 0.836E-03 0.517419 0.889E-02 0.007843 0.786E-04 12060.2882 + 15 -247.543637 0.779E-03 0.516847 0.829E-02 0.007839 0.732E-04 12469.7665 + 16 -247.543732 0.734E-03 0.518059 0.784E-02 0.007844 0.686E-04 12520.0780 + 17 -247.543256 0.841E-03 0.513581 0.865E-02 0.007791 0.842E-04 12651.5154 + 18 -247.543472 0.825E-03 0.515663 0.843E-02 0.007813 0.830E-04 12978.4905 + 19 -247.543210 0.824E-03 0.513498 0.826E-02 0.007782 0.843E-04 13667.3514 + 20 -247.543158 0.783E-03 0.512651 0.788E-02 0.007783 0.799E-04 14326.9748 + 21 -247.543025 0.764E-03 0.511290 0.772E-02 0.007768 0.777E-04 14401.3423 + 22 -247.543171 0.743E-03 0.512661 0.749E-02 0.007784 0.758E-04 14680.5731 + 23 -247.543113 0.712E-03 0.512221 0.717E-02 0.007778 0.726E-04 14851.4146 + 24 -247.543220 0.686E-03 0.513183 0.687E-02 0.007790 0.706E-04 15171.1595 + 25 -247.543306 0.663E-03 0.514322 0.669E-02 0.007796 0.680E-04 15304.0671 + 26 -247.543381 0.642E-03 0.514972 0.646E-02 0.007806 0.660E-04 15415.3051 + 27 -247.543451 0.614E-03 0.515275 0.616E-02 0.007819 0.641E-04 16026.0546 + 28 -247.543573 0.604E-03 0.517317 0.628E-02 0.007821 0.618E-04 16566.9069 + 29 -247.543607 0.584E-03 0.518009 0.610E-02 0.007822 0.597E-04 17078.9446 + 30 -247.543749 0.582E-03 0.519269 0.602E-02 0.007839 0.599E-04 17544.0541 + 31 -247.543697 0.565E-03 0.518629 0.586E-02 0.007835 0.580E-04 17672.9584 + 32 -247.543877 0.566E-03 0.520816 0.595E-02 0.007847 0.571E-04 18117.9536 + 33 -247.543607 0.612E-03 0.518319 0.629E-02 0.007816 0.637E-04 18327.4596 + 34 -247.543753 0.616E-03 0.519774 0.628E-02 0.007832 0.647E-04 18869.4698 + 35 -247.543786 0.599E-03 0.520398 0.613E-02 0.007831 0.628E-04 19041.9516 + 36 -247.543845 0.588E-03 0.521055 0.604E-02 0.007837 0.614E-04 19198.1056 + 37 -247.543824 0.572E-03 0.520693 0.589E-02 0.007838 0.597E-04 19320.1626 + 38 -247.543850 0.558E-03 0.521211 0.575E-02 0.007839 0.581E-04 19422.1777 + 39 -247.543883 0.541E-03 0.521570 0.559E-02 0.007843 0.563E-04 19553.3494 + 40 -247.543960 0.533E-03 0.522270 0.550E-02 0.007854 0.559E-04 19742.6596 + 41 -247.543871 0.528E-03 0.521317 0.545E-02 0.007844 0.553E-04 20027.2956 + 42 -247.543907 0.516E-03 0.521682 0.533E-02 0.007848 0.541E-04 20308.6659 + 43 -247.543853 0.507E-03 0.520983 0.525E-02 0.007845 0.529E-04 20742.7405 + 44 -247.543860 0.499E-03 0.521045 0.517E-02 0.007847 0.520E-04 20834.0363 + 45 -247.543963 0.499E-03 0.522106 0.516E-02 0.007856 0.516E-04 20962.5687 + 46 -247.543999 0.489E-03 0.522298 0.505E-02 0.007862 0.508E-04 21035.6164 + 47 -247.543931 0.478E-03 0.521593 0.493E-02 0.007856 0.498E-04 21349.5534 + 48 -247.543984 0.471E-03 0.522004 0.484E-02 0.007862 0.491E-04 21466.5893 + 49 -247.543954 0.463E-03 0.521729 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42755.5486 + 638 -247.543740 0.137E-03 0.517816 0.149E-02 0.007858 0.129E-04 42789.5447 + 639 -247.543745 0.137E-03 0.517873 0.149E-02 0.007858 0.129E-04 42820.5773 + 640 -247.543748 0.136E-03 0.517907 0.148E-02 0.007858 0.128E-04 42846.4356 + 641 -247.543749 0.136E-03 0.517920 0.148E-02 0.007858 0.128E-04 42854.3409 + 642 -247.543746 0.136E-03 0.517883 0.148E-02 0.007858 0.128E-04 42869.1905 + 643 -247.543754 0.136E-03 0.517983 0.148E-02 0.007859 0.128E-04 42873.9365 + 644 -247.543755 0.135E-03 0.517997 0.148E-02 0.007859 0.128E-04 42876.3964 + 645 -247.543754 0.135E-03 0.517982 0.148E-02 0.007859 0.127E-04 42933.9270 + 648 -247.543758 0.135E-03 0.518042 0.147E-02 0.007859 0.127E-04 42940.0020 + 649 -247.543753 0.135E-03 0.518000 0.147E-02 0.007859 0.127E-04 42943.4651 + 650 -247.543754 0.134E-03 0.518009 0.147E-02 0.007859 0.127E-04 42948.4278 + 651 -247.543747 0.134E-03 0.517922 0.147E-02 0.007858 0.127E-04 42968.5696 + 652 -247.543739 0.134E-03 0.517842 0.147E-02 0.007857 0.126E-04 42970.4912 + 653 -247.543754 0.135E-03 0.518001 0.147E-02 0.007859 0.127E-04 42993.2338 + 656 -247.543766 0.135E-03 0.518133 0.147E-02 0.007860 0.127E-04 43023.4108 + 657 -247.543768 0.134E-03 0.518154 0.147E-02 0.007860 0.126E-04 43050.5417 + 658 -247.543768 0.134E-03 0.518173 0.147E-02 0.007860 0.126E-04 43063.1670 + 659 -247.543769 0.134E-03 0.518191 0.146E-02 0.007860 0.126E-04 43067.1132 + 660 -247.543769 0.134E-03 0.518199 0.146E-02 0.007860 0.126E-04 43077.9181 + 661 -247.543772 0.134E-03 0.518225 0.146E-02 0.007860 0.126E-04 43108.7445 + 662 -247.543770 0.133E-03 0.518189 0.146E-02 0.007860 0.125E-04 43122.5739 + 663 -247.543764 0.133E-03 0.518143 0.146E-02 0.007859 0.125E-04 43140.5813 + 664 -247.543759 0.133E-03 0.518078 0.146E-02 0.007859 0.125E-04 43161.0485 + 665 -247.543761 0.133E-03 0.518110 0.145E-02 0.007859 0.125E-04 43168.1005 + 666 -247.543771 0.133E-03 0.518210 0.145E-02 0.007860 0.125E-04 43188.1682 + 667 -247.543774 0.133E-03 0.518244 0.145E-02 0.007860 0.125E-04 43191.6062 + 668 -247.543771 0.133E-03 0.518202 0.145E-02 0.007860 0.125E-04 43198.4036 + 669 -247.543770 0.133E-03 0.518186 0.145E-02 0.007860 0.125E-04 43235.1416 + 670 -247.543779 0.133E-03 0.518279 0.145E-02 0.007861 0.125E-04 43244.0818 + 671 -247.543775 0.133E-03 0.518244 0.145E-02 0.007860 0.125E-04 43245.5892 + 672 -247.543769 0.133E-03 0.518187 0.145E-02 0.007860 0.125E-04 43274.9045 + 673 -247.543772 0.132E-03 0.518208 0.145E-02 0.007860 0.125E-04 43281.7324 + 674 -247.543770 0.132E-03 0.518175 0.144E-02 0.007860 0.124E-04 43286.4681 + 675 -247.543773 0.132E-03 0.518210 0.144E-02 0.007860 0.124E-04 43303.5826 + 677 -247.543776 0.132E-03 0.518228 0.144E-02 0.007861 0.124E-04 43312.2382 + 678 -247.543775 0.131E-03 0.518218 0.144E-02 0.007861 0.124E-04 43323.4436 + 679 -247.543781 0.131E-03 0.518309 0.144E-02 0.007861 0.124E-04 43361.8137 + 681 -247.543776 0.131E-03 0.518277 0.143E-02 0.007860 0.123E-04 43375.9363 + 682 -247.543781 0.131E-03 0.518337 0.143E-02 0.007861 0.123E-04 43401.2137 + 683 -247.543791 0.131E-03 0.518450 0.143E-02 0.007862 0.123E-04 43422.0002 + 684 -247.543789 0.131E-03 0.518426 0.143E-02 0.007861 0.123E-04 43453.7502 + 685 -247.543788 0.131E-03 0.518419 0.143E-02 0.007861 0.123E-04 43476.0735 + 686 -247.543785 0.131E-03 0.518388 0.143E-02 0.007861 0.123E-04 43488.3148 + 687 -247.543787 0.130E-03 0.518408 0.143E-02 0.007861 0.123E-04 43504.7999 + 689 -247.543797 0.130E-03 0.518512 0.142E-02 0.007862 0.123E-04 43510.4075 + 690 -247.543793 0.130E-03 0.518479 0.142E-02 0.007862 0.123E-04 43515.9684 + 691 -247.543794 0.130E-03 0.518491 0.142E-02 0.007862 0.122E-04 43520.0628 + 692 -247.543799 0.130E-03 0.518542 0.142E-02 0.007862 0.122E-04 43533.9568 + 693 -247.543803 0.130E-03 0.518581 0.142E-02 0.007863 0.122E-04 43545.6220 + 694 -247.543797 0.130E-03 0.518514 0.142E-02 0.007862 0.122E-04 43563.6286 + 695 -247.543797 0.130E-03 0.518513 0.142E-02 0.007862 0.122E-04 43569.8860 + 696 -247.543792 0.129E-03 0.518463 0.141E-02 0.007862 0.122E-04 43573.6618 + 697 -247.543806 0.130E-03 0.518627 0.142E-02 0.007863 0.122E-04 43577.9958 + 698 -247.543800 0.130E-03 0.518562 0.142E-02 0.007862 0.122E-04 43604.1456 + 699 -247.543803 0.130E-03 0.518588 0.142E-02 0.007863 0.122E-04 43605.9823 + 700 -247.543813 0.130E-03 0.518693 0.142E-02 0.007864 0.122E-04 43621.6418 + 701 -247.543816 0.130E-03 0.518726 0.142E-02 0.007864 0.122E-04 43632.0802 + 702 -247.543808 0.130E-03 0.518640 0.142E-02 0.007863 0.122E-04 43649.9960 + 704 -247.543805 0.130E-03 0.518609 0.142E-02 0.007863 0.122E-04 43651.7999 + 705 -247.543807 0.129E-03 0.518639 0.142E-02 0.007863 0.122E-04 43656.5407 + 706 -247.543818 0.130E-03 0.518751 0.142E-02 0.007864 0.122E-04 43662.5836 + 707 -247.543830 0.130E-03 0.518859 0.142E-02 0.007865 0.123E-04 43685.7376 + 708 -247.543824 0.130E-03 0.518799 0.142E-02 0.007865 0.122E-04 43694.5529 + 709 -247.543821 0.130E-03 0.518771 0.142E-02 0.007864 0.122E-04 43716.5032 + 710 -247.543818 0.130E-03 0.518733 0.142E-02 0.007864 0.122E-04 43753.2074 + 711 -247.543823 0.130E-03 0.518790 0.142E-02 0.007865 0.122E-04 43764.4444 + 712 -247.543834 0.130E-03 0.518915 0.142E-02 0.007866 0.122E-04 43770.8340 + 713 -247.543832 0.130E-03 0.518902 0.142E-02 0.007865 0.122E-04 43806.5031 + 714 -247.543839 0.130E-03 0.518980 0.142E-02 0.007866 0.122E-04 43821.3588 + 715 -247.543836 0.130E-03 0.518954 0.142E-02 0.007866 0.122E-04 43827.0648 + 716 -247.543829 0.130E-03 0.518875 0.142E-02 0.007865 0.122E-04 43831.4149 + 717 -247.543823 0.130E-03 0.518813 0.141E-02 0.007864 0.122E-04 43857.1277 + 718 -247.543819 0.129E-03 0.518766 0.141E-02 0.007864 0.122E-04 43886.7598 + 719 -247.543814 0.129E-03 0.518716 0.141E-02 0.007864 0.122E-04 43912.8331 + 720 -247.543812 0.129E-03 0.518690 0.141E-02 0.007863 0.122E-04 43923.2630 + 721 -247.543824 0.130E-03 0.518823 0.142E-02 0.007865 0.122E-04 43931.4154 + 722 -247.543823 0.129E-03 0.518814 0.141E-02 0.007864 0.122E-04 43939.7816 + 723 -247.543824 0.129E-03 0.518818 0.141E-02 0.007865 0.122E-04 43944.7375 + 724 -247.543820 0.129E-03 0.518771 0.141E-02 0.007864 0.122E-04 43951.3655 + 725 -247.543817 0.129E-03 0.518731 0.141E-02 0.007864 0.122E-04 43968.5639 + 726 -247.543812 0.129E-03 0.518687 0.141E-02 0.007863 0.121E-04 43983.5894 + 727 -247.543818 0.129E-03 0.518756 0.141E-02 0.007864 0.121E-04 43995.5673 + 730 -247.543808 0.129E-03 0.518645 0.140E-02 0.007863 0.121E-04 43999.7290 + 731 -247.543804 0.128E-03 0.518603 0.140E-02 0.007863 0.121E-04 44004.2695 + 732 -247.543796 0.128E-03 0.518527 0.140E-02 0.007862 0.121E-04 44006.4544 + 733 -247.543798 0.128E-03 0.518551 0.140E-02 0.007862 0.121E-04 44009.0683 + 734 -247.543796 0.128E-03 0.518534 0.140E-02 0.007862 0.120E-04 44034.1089 + 735 -247.543792 0.128E-03 0.518498 0.140E-02 0.007861 0.120E-04 44064.1285 + 736 -247.543792 0.128E-03 0.518491 0.139E-02 0.007861 0.120E-04 44065.9833 + 737 -247.543796 0.127E-03 0.518527 0.139E-02 0.007862 0.120E-04 44072.1169 + 738 -247.543794 0.127E-03 0.518504 0.139E-02 0.007861 0.120E-04 44082.1137 + 739 -247.543791 0.127E-03 0.518472 0.139E-02 0.007861 0.120E-04 44089.7475 + 740 -247.543790 0.127E-03 0.518451 0.139E-02 0.007861 0.120E-04 44109.0851 + 741 -247.543791 0.127E-03 0.518470 0.139E-02 0.007861 0.119E-04 44137.3251 + 742 -247.543797 0.127E-03 0.518538 0.139E-02 0.007862 0.119E-04 44146.6021 + 743 -247.543803 0.127E-03 0.518607 0.139E-02 0.007862 0.119E-04 44162.7246 + 744 -247.543800 0.127E-03 0.518583 0.138E-02 0.007862 0.119E-04 44168.5546 + 745 -247.543804 0.127E-03 0.518628 0.138E-02 0.007862 0.119E-04 44178.0031 + 746 -247.543799 0.126E-03 0.518574 0.138E-02 0.007862 0.119E-04 44206.6723 + 747 -247.543803 0.126E-03 0.518618 0.138E-02 0.007862 0.119E-04 44248.0658 + 748 -247.543803 0.126E-03 0.518611 0.138E-02 0.007862 0.119E-04 44254.2244 + 749 -247.543802 0.126E-03 0.518603 0.138E-02 0.007862 0.119E-04 44258.6379 + 750 -247.543802 0.126E-03 0.518603 0.137E-02 0.007862 0.118E-04 44265.1509 + 751 -247.543799 0.126E-03 0.518569 0.137E-02 0.007862 0.118E-04 44275.7761 + 752 -247.543801 0.126E-03 0.518592 0.137E-02 0.007862 0.118E-04 44276.8509 + 753 -247.543803 0.125E-03 0.518611 0.137E-02 0.007862 0.118E-04 44285.7841 + 755 -247.543801 0.125E-03 0.518599 0.137E-02 0.007862 0.118E-04 44289.4411 + 756 -247.543799 0.125E-03 0.518571 0.137E-02 0.007862 0.118E-04 44292.5311 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.861890617293978E-003 + ------- + +.. >>>>> [ RES MEM : 7.530949 GB ] [ VIRT MEM : 18.960560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64188.758080 s ] [ CPU TIME: 8173936.048404 s ] <<<<< .. + +* Number of generators 5242855 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.532635 GB ] [ VIRT MEM : 18.960560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64188.866855 s ] [ CPU TIME: 8173937.314028 s ] <<<<< .. + +* Number of selectors 5242855 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9247144970861333 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.48096314 +# PT2 -0.06283590 0.00012504 +# rPT2 -0.06234575 0.00012407 +# +# E+PT2 -247.54379904 0.00012504 +# E+rPT2 -247.54330889 0.00012407 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.431016961897510E-003 + E = -247.480963143728 + Variance = 0.518571185297764 +/- 1.366896180852398E-003 + PT norm = 8.866730297744473E-002 +/- 6.632382334307409E-005 + PT2 = -6.283590099219737E-002 +/- 1.250417802048379E-004 + rPT2 = -6.234574556014982E-002 +/- 1.240663838656034E-004 + E+PT2 = -247.543799044720 +/- 1.250417802048379E-004 + E+rPT2 = -247.543308889288 +/- 1.240663838656034E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.870949088788 + Vee = 287.598598197476 + Vecp = 0.000000000000000E+000 + T = 247.269410177744 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0697 -247.59081856 + -0.0770 -247.59221008 + -0.0839 -247.59550924 + -0.0922 -247.59508236 + -0.1015 -247.59431986 + -0.1131 -247.59357760 + -0.1295 -247.59129217 + =========== =================== + +* Number of unique alpha determinants 619893 +* Number of unique beta determinants 619883 + +.. >>>>> [ RES MEM : 7.815655 GB ] [ VIRT MEM : 20.742661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64636.841674 s ] [ CPU TIME: 8223697.584356 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.94142102450132 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4809631437 0.003431 0.163E-02 + 1 -247.4934473661 0.003292 0.239E-03 + 2 -247.4937905554 0.003452 0.212E-04 + 3 -247.4938529067 0.003529 0.277E-05 + 4 -247.4938703298 0.003554 0.900E-06 + 5 -247.4938769173 0.003558 0.316E-06 + 6 -247.4938790522 0.003562 0.857E-07 + 7 -247.4938796016 0.003564 0.208E-07 + 8 -247.4938797229 0.003565 0.489E-08 + 9 -247.4938797511 0.003565 0.117E-08 + 10 -247.4938797579 0.003565 0.292E-09 + 11 -247.4938797596 0.003565 0.738E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.148109 GB ] [ VIRT MEM : 34.750481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69378.886156 s ] [ CPU TIME: 8769894.181739 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.663677 GB ] [ VIRT MEM : 20.570774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69380.041167 s ] [ CPU TIME: 8769905.692920 s ] <<<<< .. + +* Energy of state 1 -247.4938797595685 +* S^2 of state 1 0.3564568609893667E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.653149 GB ] [ VIRT MEM : 20.570774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69442.005660 s ] [ CPU TIME: 8770448.203739 s ] <<<<< .. + +* Number of generators 10485726 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.451656 GB ] [ VIRT MEM : 19.638645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69445.551052 s ] [ CPU TIME: 8770685.341234 s ] <<<<< .. + +* Number of selectors 10485726 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.4938797595685 + +.. >>>>> [ RES MEM : 9.045185 GB ] [ VIRT MEM : 21.328106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69450.626467 s ] [ CPU TIME: 8771197.912865 s ] <<<<< .. + +* Number of generators 10485726 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 9.045185 GB ] [ VIRT MEM : 21.328106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69450.865409 s ] [ CPU TIME: 8771198.151641 s ] <<<<< .. + +* Number of selectors 10485726 +* pt2_n_tasks_max 870 +* Number of tasks 11235895 +* Number of fragmented tasks 12705 +* Number of threads for PT2 128 +* Memory (Gb) 66.35032759614289 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.554394 0.126E-02 0.512816 0.171E-01 0.007382 0.778E-04 10194.6870 + 4 -247.553098 0.164E-02 0.502156 0.162E-01 0.007219 0.186E-03 12318.3483 + 5 -247.552632 0.134E-02 0.497258 0.133E-01 0.007175 0.148E-03 14328.7300 + 6 -247.552176 0.118E-02 0.490799 0.127E-01 0.007155 0.121E-03 16325.7307 + 7 -247.552267 0.992E-03 0.492667 0.108E-01 0.007155 0.101E-03 18085.7006 + 8 -247.551372 0.127E-02 0.483395 0.134E-01 0.007067 0.128E-03 20132.4773 + 9 -247.551288 0.112E-02 0.481800 0.119E-01 0.007065 0.112E-03 21913.0697 + 10 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0.105E-04 84082.8190 + 1061 -247.549562 0.111E-03 0.469837 0.122E-02 0.006830 0.105E-04 84088.9421 + 1062 -247.549557 0.111E-03 0.469792 0.122E-02 0.006829 0.105E-04 84108.3139 + 1074 -247.549549 0.110E-03 0.469677 0.121E-02 0.006829 0.104E-04 84111.9613 + 1078 -247.549555 0.110E-03 0.469718 0.121E-02 0.006830 0.104E-04 84112.9945 + 1082 -247.549547 0.110E-03 0.469631 0.121E-02 0.006829 0.104E-04 84114.4019 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.829883706533460E-003 + ------- + +.. >>>>> [ RES MEM : 11.502895 GB ] [ VIRT MEM : 23.689983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153606.424350 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485726 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.502895 GB ] [ VIRT MEM : 23.689983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153606.669433 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485726 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9336938988748686 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.49387976 +# PT2 -0.05567657 0.00011005 +# rPT2 -0.05529889 0.00010931 +# +# E+PT2 -247.54955633 0.00011005 +# E+rPT2 -247.54917865 0.00010931 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.564568609893667E-003 + E = -247.493879759569 + Variance = 0.469733446922730 +/- 1.206381239989460E-003 + PT norm = 8.264311046017968E-002 +/- 6.267142660523760E-005 + PT2 = -5.567657144289582E-002 +/- 1.100539204743859E-004 + rPT2 = -5.529888647914248E-002 +/- 1.093073638907444E-004 + E+PT2 = -247.549556331011 +/- 1.100539204743859E-004 + E+rPT2 = -247.549178646048 +/- 1.093073638907444E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.892435941516 + Vee = 287.578501956472 + Vecp = 0.000000000000000E+000 + T = 247.298076655635 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0623 -247.59524045 + -0.0697 -247.59313087 + -0.0770 -247.59308681 + -0.0839 -247.59489574 + -0.0922 -247.59476801 + -0.1015 -247.59429913 + -0.1131 -247.59374613 + =========== =================== + +* Number of unique alpha determinants 1052127 +* Number of unique beta determinants 1052023 + +.. >>>>> [ RES MEM : 13.712898 GB ] [ VIRT MEM : 28.214886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153866.196121 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.89768877625465 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4938797596 0.003565 0.156E-02 + 1 -247.5060362309 0.003268 0.226E-03 + 2 -247.5063822154 0.003427 0.220E-04 + 3 -247.5064441719 0.003501 0.278E-05 + 4 -247.5064616689 0.003524 0.908E-06 + 5 -247.5064685202 0.003526 0.353E-06 + 6 -247.5064710544 0.003531 0.110E-06 + 7 -247.5064717920 0.003535 0.290E-07 + 8 -247.5064719648 0.003536 0.704E-08 + 9 -247.5064720056 0.003536 0.175E-08 + 10 -247.5064720158 0.003536 0.465E-09 + 11 -247.5064720186 0.003536 0.125E-09 + 12 -247.5064720194 0.003536 0.334E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.511768 GB ] [ VIRT MEM : 56.402401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156382.993836 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.605461 GB ] [ VIRT MEM : 28.043007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156385.267302 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -247.5064720193548 +* S^2 of state 1 0.3536034378676416E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 13.597546 GB ] [ VIRT MEM : 28.043007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156495.792775 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971481 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.305679 GB ] [ VIRT MEM : 24.335106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156502.808320 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971481 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.5064720193548 + +.. >>>>> [ RES MEM : 15.489956 GB ] [ VIRT MEM : 27.717754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156514.930149 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971481 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.489956 GB ] [ VIRT MEM : 27.717754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156515.382569 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971481 +* pt2_n_tasks_max 870 +* Number of tasks 21750108 +* Number of fragmented tasks 13421 +* Number of threads for PT2 128 +* Memory (Gb) 67.49368679847568 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.558168 0.177E-02 0.452532 0.168E-01 0.006137 0.194E-03 1667.2719 + 4 -247.558601 0.128E-02 0.457956 0.127E-01 0.006168 0.135E-03 2014.7544 + 5 -247.558622 0.976E-03 0.460044 0.996E-02 0.006158 0.103E-03 2335.1163 + 6 -247.558041 0.996E-03 0.453965 0.103E-01 0.006098 0.104E-03 2655.9807 + 7 -247.557480 0.102E-02 0.446711 0.115E-01 0.006058 0.967E-04 2934.2254 + 8 -247.558283 0.121E-02 0.454830 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19082.6174 + 1566 -247.555298 0.102E-03 0.422583 0.113E-02 0.005857 0.955E-05 19084.1105 + 1571 -247.555290 0.102E-03 0.422497 0.112E-02 0.005856 0.953E-05 19104.1350 + 1583 -247.555292 0.101E-03 0.422521 0.112E-02 0.005856 0.947E-05 19113.6371 + 1584 -247.555291 0.101E-03 0.422511 0.112E-02 0.005856 0.947E-05 19116.9818 + 1591 -247.555296 0.101E-03 0.422558 0.111E-02 0.005857 0.944E-05 19128.5289 + 1602 -247.555293 0.100E-03 0.422528 0.111E-02 0.005856 0.939E-05 19160.6735 + 1611 -247.555292 0.100E-03 0.422517 0.111E-02 0.005856 0.940E-05 19162.7957 + 1614 -247.555296 0.100E-03 0.422552 0.111E-02 0.005857 0.939E-05 19170.9113 + 1621 -247.555288 0.100E-03 0.422474 0.110E-02 0.005856 0.937E-05 19188.1428 + 1624 -247.555291 0.100E-03 0.422498 0.110E-02 0.005856 0.936E-05 19192.2967 + 1629 -247.555295 0.100E-03 0.422535 0.111E-02 0.005857 0.939E-05 19201.6476 + 1630 -247.555292 0.100E-03 0.422504 0.111E-02 0.005857 0.939E-05 19204.9281 + 1636 -247.555303 0.100E-03 0.422640 0.110E-02 0.005857 0.936E-05 19220.7717 + 1646 -247.555293 0.999E-04 0.422545 0.110E-02 0.005856 0.935E-05 19221.9191 + 1650 -247.555290 0.997E-04 0.422508 0.110E-02 0.005856 0.933E-05 19227.7308 + 1652 -247.555288 0.996E-04 0.422503 0.110E-02 0.005856 0.932E-05 19247.8091 + 1657 -247.555287 0.995E-04 0.422484 0.110E-02 0.005856 0.931E-05 19256.3697 + 1658 -247.555286 0.994E-04 0.422469 0.110E-02 0.005856 0.930E-05 19266.5435 + 1667 -247.555288 0.992E-04 0.422505 0.109E-02 0.005856 0.928E-05 19287.8534 + 1677 -247.555287 0.988E-04 0.422490 0.109E-02 0.005856 0.924E-05 19292.4600 + 1684 -247.555289 0.985E-04 0.422515 0.109E-02 0.005856 0.922E-05 19304.0645 + 1685 -247.555292 0.985E-04 0.422544 0.109E-02 0.005856 0.921E-05 19308.8428 + 1698 -247.555298 0.980E-04 0.422596 0.108E-02 0.005857 0.917E-05 19336.6174 + 1701 -247.555300 0.980E-04 0.422636 0.108E-02 0.005857 0.917E-05 19341.1080 + 1708 -247.555297 0.977E-04 0.422597 0.108E-02 0.005857 0.914E-05 19353.6018 + 1713 -247.555287 0.975E-04 0.422492 0.107E-02 0.005856 0.912E-05 19365.7944 + 1714 -247.555287 0.974E-04 0.422494 0.107E-02 0.005856 0.912E-05 19407.0351 + 1751 -247.555295 0.961E-04 0.422573 0.106E-02 0.005856 0.900E-05 19412.5128 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.856924583891737E-003 + ------- + +.. >>>>> [ RES MEM : 22.212605 GB ] [ VIRT MEM : 35.922268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176002.296692 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971481 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.212605 GB ] [ VIRT MEM : 35.922268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176002.772788 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971481 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9421992591083405 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.50647202 +# PT2 -0.04882711 0.00009577 +# rPT2 -0.04854280 0.00009522 +# +# E+PT2 -247.55529913 0.00009577 +# E+rPT2 -247.55501482 0.00009522 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.536034378676416E-003 + E = -247.506472019355 + Variance = 0.422609351117019 +/- 1.055952781560413E-003 + PT norm = 7.653054673718029E-002 +/- 5.856066764022560E-005 + PT2 = -4.882711443708883E-002 +/- 9.577437105059942E-005 + rPT2 = -4.854280290140458E-002 +/- 9.521669405439533E-005 + E+PT2 = -247.555299133792 +/- 9.577437105059942E-005 + E+rPT2 = -247.555014822256 +/- 9.521669405439533E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.914807055491 + Vee = 287.559894959282 + Vecp = 0.000000000000000E+000 + T = 247.326462507013 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0553 -247.59694804 + -0.0623 -247.59614126 + -0.0697 -247.59460667 + -0.0770 -247.59414817 + -0.0839 -247.59511621 + -0.0922 -247.59497818 + -0.1015 -247.59458912 + =========== =================== + +* Number of unique alpha determinants 1814227 +* Number of unique beta determinants 1814008 + +.. >>>>> [ RES MEM : 24.770180 GB ] [ VIRT MEM : 41.841599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177157.943898 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.27290140092373 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.5064720193 0.003536 0.146E-02 + 1 -247.5180308529 0.003096 0.202E-03 + 2 -247.5183752760 0.003243 0.217E-04 + 3 -247.5184341476 0.003304 0.276E-05 + 4 -247.5184508699 0.003319 0.846E-06 + 5 -247.5184573404 0.003316 0.353E-06 + 6 -247.5184600296 0.003319 0.130E-06 + 7 -247.5184609562 0.003321 0.387E-07 + 8 -247.5184611946 0.003322 0.988E-08 + 9 -247.5184612520 0.003323 0.252E-08 + 10 -247.5184612668 0.003323 0.684E-09 + 11 -247.5184612709 0.003323 0.190E-09 + 12 -247.5184612721 0.003323 0.542E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 72.288681 GB ] [ VIRT MEM : 98.216614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187091.146048 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.476124 GB ] [ VIRT MEM : 41.497845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187095.419172 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -247.5184612720951 +* S^2 of state 1 0.3323165659757193E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 24.468548 GB ] [ VIRT MEM : 41.497845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187341.054965 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942947 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.464668 GB ] [ VIRT MEM : 35.644890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187355.295959 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942947 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.5184612720951 + +.. >>>>> [ RES MEM : 28.808308 GB ] [ VIRT MEM : 42.355835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187388.747681 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942947 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.808308 GB ] [ VIRT MEM : 42.355835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187389.671349 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942947 +* pt2_n_tasks_max 870 +* Number of tasks 42765414 +* Number of fragmented tasks 14386 +* Number of threads for PT2 128 +* Memory (Gb) 69.78040368366986 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.562532 0.467E-02 0.394700 0.497E-01 0.005123 0.441E-03 3303.0228 + 4 -247.562682 0.313E-02 0.396366 0.334E-01 0.005142 0.296E-03 4013.6476 + 5 -247.564590 0.313E-02 0.419872 0.356E-01 0.005297 0.278E-03 4619.3880 + 6 -247.564231 0.255E-02 0.415903 0.290E-01 0.005262 0.227E-03 5295.6063 + 7 -247.563138 0.242E-02 0.403160 0.277E-01 0.005166 0.215E-03 5781.7662 + 8 -247.562211 0.229E-02 0.393551 0.258E-01 0.005076 0.207E-03 6446.1005 + 9 -247.561998 0.202E-02 0.389635 0.230E-01 0.005071 0.182E-03 7053.0533 + 10 -247.561705 0.183E-02 0.386247 0.208E-01 0.005046 0.164E-03 7240.7142 + 11 -247.561056 0.178E-02 0.379461 0.200E-01 0.004982 0.162E-03 7361.2227 + 12 -247.560519 0.171E-02 0.373656 0.192E-01 0.004930 0.157E-03 7770.5691 + 13 -247.560477 0.157E-02 0.373268 0.176E-01 0.004924 0.144E-03 7892.4581 + 14 -247.560353 0.145E-02 0.371911 0.163E-01 0.004913 0.133E-03 8323.7120 + 15 -247.560106 0.138E-02 0.369251 0.154E-01 0.004890 0.126E-03 8655.7229 + 16 -247.560095 0.129E-02 0.369325 0.144E-01 0.004888 0.118E-03 8658.4480 + 17 -247.559973 0.121E-02 0.367559 0.136E-01 0.004880 0.111E-03 8748.8288 + 18 -247.559853 0.115E-02 0.367185 0.128E-01 0.004863 0.106E-03 9080.6442 + 19 -247.560063 0.110E-02 0.369168 0.123E-01 0.004886 0.102E-03 9589.0356 + 20 -247.560210 0.106E-02 0.370668 0.117E-01 0.004900 0.982E-04 10073.0220 + 21 -247.559967 0.103E-02 0.368131 0.115E-01 0.004877 0.963E-04 10114.3344 + 22 -247.559919 0.988E-03 0.367361 0.110E-01 0.004875 0.919E-04 10266.1355 + 23 -247.560006 0.948E-03 0.368587 0.105E-01 0.004879 0.878E-04 10387.4102 + 24 -247.559875 0.917E-03 0.367135 0.102E-01 0.004866 0.851E-04 10694.2257 + 25 -247.559935 0.882E-03 0.367935 0.981E-02 0.004870 0.817E-04 10761.1763 + 26 -247.559723 0.874E-03 0.365452 0.975E-02 0.004852 0.806E-04 10844.2543 + 27 -247.559801 0.844E-03 0.365843 0.939E-02 0.004864 0.784E-04 11300.7069 + 28 -247.559725 0.817E-03 0.364881 0.909E-02 0.004858 0.758E-04 11690.6361 + 29 -247.559674 0.788E-03 0.364227 0.878E-02 0.004854 0.731E-04 11996.5592 + 30 -247.559613 0.763E-03 0.363516 0.851E-02 0.004849 0.707E-04 12356.4838 + 31 -247.559452 0.756E-03 0.361738 0.841E-02 0.004834 0.704E-04 12457.1791 + 32 -247.559392 0.734E-03 0.360959 0.818E-02 0.004829 0.683E-04 12741.7031 + 33 -247.559242 0.727E-03 0.359293 0.810E-02 0.004816 0.676E-04 12829.3300 + 34 -247.559215 0.709E-03 0.359003 0.789E-02 0.004813 0.660E-04 13223.6152 + 35 -247.559241 0.689E-03 0.359568 0.768E-02 0.004813 0.641E-04 13339.1950 + 36 -247.559234 0.670E-03 0.359468 0.748E-02 0.004813 0.621E-04 13489.3462 + 37 -247.559386 0.669E-03 0.361476 0.754E-02 0.004824 0.614E-04 13612.2852 + 38 -247.559391 0.651E-03 0.361452 0.734E-02 0.004825 0.597E-04 13625.9551 + 39 -247.559286 0.643E-03 0.360397 0.723E-02 0.004814 0.592E-04 13809.9915 + 40 -247.559236 0.628E-03 0.359747 0.707E-02 0.004810 0.578E-04 13921.5747 + 41 -247.559261 0.613E-03 0.360092 0.691E-02 0.004813 0.565E-04 14135.8092 + 42 -247.559187 0.602E-03 0.359593 0.676E-02 0.004803 0.558E-04 14335.0949 + 43 -247.559335 0.607E-03 0.361088 0.677E-02 0.004818 0.565E-04 14656.0415 + 44 -247.559326 0.593E-03 0.361088 0.661E-02 0.004816 0.553E-04 14713.4005 + 45 -247.559324 0.579E-03 0.360832 0.647E-02 0.004818 0.540E-04 14878.9448 + 46 -247.559303 0.567E-03 0.360472 0.633E-02 0.004818 0.528E-04 14928.0353 + 47 -247.559413 0.567E-03 0.361747 0.634E-02 0.004827 0.528E-04 15185.7271 + 48 -247.559423 0.555E-03 0.361742 0.621E-02 0.004829 0.517E-04 15300.1785 + 49 -247.559597 0.567E-03 0.363388 0.628E-02 0.004848 0.534E-04 15407.6132 + 50 -247.559544 0.558E-03 0.362924 0.617E-02 0.004843 0.526E-04 15540.3874 + 51 -247.559636 0.555E-03 0.364108 0.617E-02 0.004849 0.519E-04 15680.8764 + 52 -247.559735 0.552E-03 0.365323 0.617E-02 0.004857 0.512E-04 15742.8647 + 53 -247.559810 0.546E-03 0.366084 0.610E-02 0.004865 0.508E-04 15816.8671 + 54 -247.559790 0.536E-03 0.365928 0.598E-02 0.004862 0.499E-04 15959.0433 + 55 -247.559901 0.538E-03 0.367281 0.603E-02 0.004871 0.499E-04 16060.4903 + 56 -247.559968 0.534E-03 0.368335 0.602E-02 0.004875 0.493E-04 16083.8064 + 57 -247.560157 0.558E-03 0.370358 0.626E-02 0.004893 0.516E-04 16113.8548 + 58 -247.560185 0.549E-03 0.370796 0.616E-02 0.004894 0.507E-04 16216.7914 + 59 -247.560175 0.539E-03 0.370583 0.606E-02 0.004895 0.498E-04 16247.9024 + 60 -247.560102 0.535E-03 0.369856 0.600E-02 0.004887 0.495E-04 16350.1761 + 61 -247.560051 0.529E-03 0.369314 0.593E-02 0.004883 0.489E-04 16385.6441 + 62 -247.559982 0.525E-03 0.368508 0.589E-02 0.004877 0.485E-04 16491.4543 + 63 -247.560006 0.517E-03 0.368823 0.580E-02 0.004878 0.478E-04 16632.9491 + 64 -247.560066 0.513E-03 0.369499 0.575E-02 0.004884 0.473E-04 16661.6369 + 65 -247.559928 0.523E-03 0.368031 0.585E-02 0.004870 0.485E-04 16738.7654 + 66 -247.559889 0.515E-03 0.367478 0.578E-02 0.004868 0.476E-04 16770.4140 + 67 -247.559846 0.509E-03 0.367049 0.571E-02 0.004864 0.471E-04 16784.1269 + 68 -247.559721 0.517E-03 0.365712 0.578E-02 0.004852 0.478E-04 16898.9878 + 69 -247.559697 0.510E-03 0.365460 0.570E-02 0.004850 0.472E-04 16987.0635 + 70 -247.559641 0.506E-03 0.364826 0.565E-02 0.004844 0.468E-04 17022.5415 + 71 -247.559566 0.505E-03 0.363997 0.564E-02 0.004837 0.467E-04 17153.4551 + 72 -247.559611 0.500E-03 0.364378 0.557E-02 0.004842 0.463E-04 17171.6565 + 73 -247.559599 0.493E-03 0.364329 0.549E-02 0.004840 0.458E-04 17261.6084 + 74 -247.559659 0.491E-03 0.365001 0.546E-02 0.004846 0.456E-04 17427.1335 + 75 -247.559723 0.488E-03 0.365835 0.545E-02 0.004851 0.453E-04 17436.6053 + 76 -247.559859 0.500E-03 0.367150 0.554E-02 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39818.3739 + 1738 -247.560735 0.105E-03 0.376742 0.116E-02 0.004944 0.977E-05 39831.2241 + 1744 -247.560736 0.104E-03 0.376750 0.116E-02 0.004944 0.975E-05 39851.1385 + 1753 -247.560732 0.104E-03 0.376712 0.115E-02 0.004944 0.973E-05 39883.9547 + 1757 -247.560725 0.104E-03 0.376641 0.115E-02 0.004943 0.971E-05 39929.7082 + 1766 -247.560711 0.104E-03 0.376480 0.115E-02 0.004942 0.969E-05 39944.1217 + 1769 -247.560708 0.104E-03 0.376434 0.115E-02 0.004941 0.968E-05 39951.1572 + 1771 -247.560708 0.104E-03 0.376446 0.115E-02 0.004941 0.967E-05 39956.0959 + 1776 -247.560710 0.103E-03 0.376449 0.114E-02 0.004942 0.965E-05 39974.2675 + 1781 -247.560714 0.103E-03 0.376498 0.114E-02 0.004942 0.965E-05 40005.9982 + 1788 -247.560727 0.103E-03 0.376646 0.114E-02 0.004943 0.965E-05 40023.2534 + 1797 -247.560721 0.103E-03 0.376590 0.114E-02 0.004943 0.961E-05 40057.1740 + 1810 -247.560705 0.103E-03 0.376436 0.113E-02 0.004941 0.959E-05 40101.0865 + 1814 -247.560709 0.102E-03 0.376483 0.113E-02 0.004941 0.957E-05 40115.0592 + 1815 -247.560706 0.102E-03 0.376450 0.113E-02 0.004941 0.957E-05 40139.7983 + 1821 -247.560706 0.102E-03 0.376432 0.113E-02 0.004941 0.954E-05 40145.3747 + 1825 -247.560704 0.102E-03 0.376407 0.113E-02 0.004941 0.954E-05 40159.3872 + 1827 -247.560700 0.102E-03 0.376353 0.113E-02 0.004941 0.953E-05 40198.2859 + 1834 -247.560700 0.102E-03 0.376349 0.113E-02 0.004941 0.951E-05 40215.6257 + 1844 -247.560693 0.102E-03 0.376273 0.112E-02 0.004940 0.949E-05 40243.2246 + 1854 -247.560697 0.101E-03 0.376321 0.112E-02 0.004940 0.945E-05 40269.6497 + 1859 -247.560703 0.101E-03 0.376389 0.112E-02 0.004941 0.944E-05 40288.1772 + 1862 -247.560707 0.101E-03 0.376423 0.112E-02 0.004941 0.943E-05 40291.3422 + 1866 -247.560702 0.101E-03 0.376377 0.111E-02 0.004941 0.941E-05 40312.6619 + 1871 -247.560690 0.101E-03 0.376245 0.111E-02 0.004940 0.941E-05 40328.3621 + 1876 -247.560683 0.101E-03 0.376164 0.111E-02 0.004939 0.940E-05 40369.8168 + 1882 -247.560691 0.101E-03 0.376240 0.111E-02 0.004940 0.939E-05 40393.5913 + 1896 -247.560685 0.994E-04 0.376181 0.110E-02 0.004939 0.928E-05 40418.3982 + 1904 -247.560682 0.992E-04 0.376137 0.110E-02 0.004939 0.926E-05 40438.9067 + 1909 -247.560678 0.990E-04 0.376107 0.110E-02 0.004939 0.925E-05 40460.6044 + 1910 -247.560680 0.990E-04 0.376120 0.110E-02 0.004939 0.924E-05 40462.7600 + 1916 -247.560670 0.989E-04 0.376017 0.109E-02 0.004938 0.923E-05 40485.2834 + 1922 -247.560665 0.986E-04 0.375951 0.109E-02 0.004938 0.921E-05 40499.4048 + 1928 -247.560670 0.985E-04 0.376011 0.109E-02 0.004938 0.920E-05 40527.6285 + 1932 -247.560674 0.983E-04 0.376059 0.109E-02 0.004938 0.918E-05 40538.4709 + 1938 -247.560675 0.981E-04 0.376057 0.109E-02 0.004939 0.916E-05 40560.0386 + 1940 -247.560675 0.980E-04 0.376061 0.108E-02 0.004938 0.915E-05 40566.8886 + 1948 -247.560684 0.979E-04 0.376165 0.108E-02 0.004939 0.914E-05 40588.4295 + 1955 -247.560682 0.978E-04 0.376137 0.108E-02 0.004939 0.913E-05 40608.7589 + 1962 -247.560675 0.976E-04 0.376047 0.108E-02 0.004939 0.912E-05 40633.7959 + 1968 -247.560672 0.974E-04 0.376002 0.108E-02 0.004938 0.910E-05 40655.6083 + 1973 -247.560666 0.972E-04 0.375944 0.108E-02 0.004938 0.909E-05 40671.3189 + 1981 -247.560667 0.970E-04 0.375958 0.107E-02 0.004938 0.906E-05 40694.1975 + 1985 -247.560669 0.968E-04 0.375984 0.107E-02 0.004938 0.905E-05 40710.5827 + 1992 -247.560657 0.967E-04 0.375848 0.107E-02 0.004937 0.904E-05 40733.7025 + 1994 -247.560658 0.966E-04 0.375853 0.107E-02 0.004937 0.903E-05 40750.1184 + 2001 -247.560661 0.964E-04 0.375877 0.107E-02 0.004937 0.901E-05 40761.7660 + 2008 -247.560653 0.962E-04 0.375791 0.106E-02 0.004937 0.899E-05 40780.9744 + 2014 -247.560652 0.960E-04 0.375778 0.106E-02 0.004937 0.897E-05 40803.1339 + 2015 -247.560651 0.960E-04 0.375766 0.106E-02 0.004937 0.897E-05 40808.0208 + 2021 -247.560645 0.958E-04 0.375705 0.106E-02 0.004936 0.896E-05 40831.5508 + 2026 -247.560645 0.956E-04 0.375692 0.106E-02 0.004936 0.894E-05 40845.5224 + 2034 -247.560642 0.955E-04 0.375659 0.106E-02 0.004936 0.893E-05 40865.9221 + 2039 -247.560638 0.954E-04 0.375622 0.105E-02 0.004935 0.892E-05 40885.1457 + 2046 -247.560641 0.952E-04 0.375662 0.105E-02 0.004936 0.890E-05 40900.9947 + 2052 -247.560635 0.950E-04 0.375597 0.105E-02 0.004935 0.888E-05 40921.8835 + 2055 -247.560637 0.949E-04 0.375620 0.105E-02 0.004935 0.887E-05 40935.2761 + 2060 -247.560630 0.948E-04 0.375533 0.105E-02 0.004935 0.886E-05 40958.3902 + 2067 -247.560634 0.946E-04 0.375566 0.105E-02 0.004935 0.884E-05 40970.7681 + 2069 -247.560638 0.946E-04 0.375611 0.105E-02 0.004936 0.884E-05 40978.4584 + 2075 -247.560644 0.945E-04 0.375664 0.104E-02 0.004936 0.883E-05 41002.3866 + 2081 -247.560640 0.943E-04 0.375620 0.104E-02 0.004936 0.882E-05 41012.3267 + 2091 -247.560618 0.935E-04 0.375391 0.103E-02 0.004934 0.874E-05 41032.3006 + 2106 -247.560613 0.930E-04 0.375317 0.103E-02 0.004933 0.869E-05 41055.6874 + 2118 -247.560612 0.927E-04 0.375313 0.103E-02 0.004933 0.866E-05 41078.9977 + 2133 -247.560604 0.923E-04 0.375228 0.102E-02 0.004932 0.862E-05 41100.2243 + 2143 -247.560592 0.920E-04 0.375119 0.102E-02 0.004931 0.860E-05 41102.7136 + 2161 -247.560596 0.917E-04 0.375145 0.101E-02 0.004932 0.857E-05 41121.2395 + 2171 -247.560595 0.914E-04 0.375139 0.101E-02 0.004931 0.854E-05 41137.5706 + 2177 -247.560593 0.912E-04 0.375120 0.101E-02 0.004931 0.852E-05 41149.0595 + 2190 -247.560589 0.908E-04 0.375085 0.100E-02 0.004931 0.849E-05 41162.7654 + 2204 -247.560598 0.904E-04 0.375180 0.100E-02 0.004932 0.845E-05 41184.3340 + 2221 -247.560588 0.900E-04 0.375071 0.997E-03 0.004931 0.841E-05 41208.4083 + 2238 -247.560580 0.896E-04 0.374966 0.992E-03 0.004930 0.836E-05 41213.6457 + 2257 -247.560580 0.892E-04 0.374953 0.987E-03 0.004930 0.833E-05 41251.9083 + 2273 -247.560584 0.890E-04 0.375003 0.985E-03 0.004931 0.831E-05 41273.9910 + 2288 -247.560582 0.886E-04 0.374968 0.980E-03 0.004931 0.827E-05 41278.2295 + 2302 -247.560588 0.882E-04 0.375037 0.977E-03 0.004931 0.825E-05 41312.6924 + 2319 -247.560574 0.878E-04 0.374881 0.972E-03 0.004930 0.821E-05 41322.4757 + 2340 -247.560588 0.870E-04 0.375062 0.963E-03 0.004931 0.813E-05 41375.0623 + 2361 -247.560581 0.866E-04 0.374992 0.958E-03 0.004930 0.809E-05 41389.3202 + 2393 -247.560582 0.860E-04 0.374990 0.952E-03 0.004930 0.804E-05 41423.2820 + 2410 -247.560588 0.856E-04 0.375051 0.948E-03 0.004931 0.801E-05 41433.2981 + 2415 -247.560591 0.855E-04 0.375085 0.946E-03 0.004931 0.799E-05 41453.9553 + 2438 -247.560600 0.852E-04 0.375175 0.943E-03 0.004932 0.797E-05 41470.3572 + 2442 -247.560598 0.851E-04 0.375156 0.942E-03 0.004932 0.795E-05 41499.5115 + 2491 -247.560587 0.845E-04 0.375033 0.935E-03 0.004931 0.789E-05 41548.5819 + 2502 -247.560585 0.842E-04 0.375007 0.932E-03 0.004931 0.786E-05 41559.6622 + 2503 -247.560585 0.841E-04 0.375006 0.932E-03 0.004931 0.786E-05 41646.5370 + 2569 -247.560603 0.835E-04 0.375248 0.925E-03 0.004932 0.779E-05 41647.6440 + 2618 -247.560592 0.823E-04 0.375146 0.912E-03 0.004931 0.768E-05 41659.3343 + 2625 -247.560599 0.821E-04 0.375224 0.910E-03 0.004931 0.767E-05 41662.5169 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.931918978893481E-003 + ------- + +.. >>>>> [ RES MEM : 27.160488 GB ] [ VIRT MEM : 42.683868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229271.774301 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942947 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.160488 GB ] [ VIRT MEM : 42.683868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229272.772985 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942947 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9503835231031184 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.51846127 +# PT2 -0.04214332 0.00008181 +# rPT2 -0.04193649 0.00008141 +# +# E+PT2 -247.56060459 0.00008181 +# E+rPT2 -247.56039777 0.00008141 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 3.323165659757193E-003 + E = -247.518461272095 + Variance = 0.375300750328907 +/- 9.064985335891056E-004 + PT norm = 7.022762262025876E-002 +/- 5.438495372326646E-005 + PT2 = -4.214332163775532E-002 +/- 8.181394947617035E-005 + rPT2 = -4.193649424587582E-002 +/- 8.141242996769484E-005 + E+PT2 = -247.560604593733 +/- 8.181394947617035E-005 + E+rPT2 = -247.560397766341 +/- 8.141242996769484E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.932162885316 + Vee = 287.539682839667 + Vecp = 0.000000000000000E+000 + T = 247.352041203712 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0485 -247.59456841 + -0.0553 -247.59566685 + -0.0623 -247.59568033 + -0.0697 -247.59485789 + -0.0770 -247.59448927 + -0.0839 -247.59510334 + -0.0922 -247.59500482 + =========== =================== + +* Number of unique alpha determinants 3193618 +* Number of unique beta determinants 3193446 + +.. >>>>> [ RES MEM : 47.499279 GB ] [ VIRT MEM : 69.231560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234047.383474 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.2632337622344 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/output/pyridine.nofci.out b/output/pyridine.nofci.out new file mode 100644 index 0000000..af501f1 --- /dev/null +++ b/output/pyridine.nofci.out @@ -0,0 +1,5517 @@ +Master : irene5625 +Slaves : irene5659,irene5658,irene5656,irene5662,irene5636,irene5661,irene5655,irene5660,irene5657 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyridine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 09:54:37 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridine + + +Task server running : tcp://10.131.12.6:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.023483 s ] <<<<< .. + +* mo_num 109 + MO map initialized: 17973010 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036694 s ] [ CPU TIME: 0.289436 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042979 s ] [ CPU TIME: 1.086712 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045524 s ] [ CPU TIME: 1.411148 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047196 s ] [ CPU TIME: 1.624196 s ] <<<<< .. + + AO map initialized : 22247785 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052694 s ] [ CPU TIME: 2.311248 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057307 s ] [ CPU TIME: 2.897225 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058167 s ] [ CPU TIME: 3.006998 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063615 s ] [ CPU TIME: 3.639328 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016964 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156589 s ] [ CPU TIME: 15.423222 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162206 s ] [ CPU TIME: 16.076794 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163849 s ] [ CPU TIME: 16.285101 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176181 s ] [ CPU TIME: 17.843751 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 8.764027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247231 s ] [ CPU TIME: 22.459958 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.250307 s ] [ CPU TIME: 22.759524 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255099 s ] [ CPU TIME: 23.369507 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.259806 s ] [ CPU TIME: 23.966733 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019974 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.264499 s ] [ CPU TIME: 24.565056 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 378.168862000000 s + wall time : 3.53238582611084 s ( x 107.057632041391 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.180717 GB ] [ VIRT MEM : 8.974667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.581696 s ] [ CPU TIME: 379.841777 s ] <<<<< .. + + Read mo_coef + Buffers : 44.88361 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300098 GB ] [ VIRT MEM : 13.060085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.012656 s ] [ CPU TIME: 408.272732 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300098 GB ] [ VIRT MEM : 13.060085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.013548 s ] [ CPU TIME: 408.389687 s ] <<<<< .. + + 7.826087 % in 2.76388216018677 s 167.990512847900 MB + Molecular integrals provided: + Size of MO map 168.766727447510 MB + Number of MO integrals: 9451287 + cpu time : 372.544074000000 s + wall time : 3.77350187301636 s ( x 98.7263519501598 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685299 GB ] [ VIRT MEM : 9.604706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.383073 s ] [ CPU TIME: 756.135768 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685299 GB ] [ VIRT MEM : 9.604706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.481203 s ] [ CPU TIME: 768.599401 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685299 GB ] [ VIRT MEM : 9.604706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.582617 s ] [ CPU TIME: 776.188134 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.685299 GB ] [ VIRT MEM : 9.604706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.583207 s ] [ CPU TIME: 776.188403 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.688145 GB ] [ VIRT MEM : 9.607693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.586890 s ] [ CPU TIME: 776.190907 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.689129 GB ] [ VIRT MEM : 9.611603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.592315 s ] [ CPU TIME: 776.191694 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.689129 GB ] [ VIRT MEM : 9.611603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.593257 s ] [ CPU TIME: 776.191938 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.849384 GB ] [ VIRT MEM : 11.740517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.877305 s ] [ CPU TIME: 811.220720 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.849636 GB ] [ VIRT MEM : 11.740517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.884864 s ] [ CPU TIME: 812.040420 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.849636 GB ] [ VIRT MEM : 11.740517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.889404 s ] [ CPU TIME: 812.531507 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.854633 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.912837 s ] [ CPU TIME: 815.515977 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.854794 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.957035 s ] [ CPU TIME: 821.174810 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.854794 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.958023 s ] [ CPU TIME: 821.300823 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.855747 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.003820 s ] [ CPU TIME: 827.161648 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.855747 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.023016 s ] [ CPU TIME: 829.600854 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.855747 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.023264 s ] [ CPU TIME: 829.633176 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.855747 GB ] [ VIRT MEM : 11.800625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.024223 s ] [ CPU TIME: 829.754561 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861404 GB ] [ VIRT MEM : 11.803612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.144665 s ] [ CPU TIME: 845.052880 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.803745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.633466 s ] [ CPU TIME: 910.092518 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.634815 s ] [ CPU TIME: 910.264481 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.635518 s ] [ CPU TIME: 910.355862 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.636203 s ] [ CPU TIME: 910.443052 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.636982 s ] [ CPU TIME: 910.540884 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.637718 s ] [ CPU TIME: 910.636614 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.638414 s ] [ CPU TIME: 910.724617 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.639168 s ] [ CPU TIME: 910.821279 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.639869 s ] [ CPU TIME: 910.910581 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.861816 GB ] [ VIRT MEM : 11.806732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.640588 s ] [ CPU TIME: 911.002364 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.903912 GB ] [ VIRT MEM : 11.853653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.651263 s ] [ CPU TIME: 912.257470 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.903912 GB ] [ VIRT MEM : 11.853653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.651698 s ] [ CPU TIME: 912.314335 s ] <<<<< .. + +* Energy of state 1 -246.7129399156874 +* S^2 of state 1 0.000000000000000 +Starting slaves +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.853844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.839460 s ] [ CPU TIME: 1011.861624 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.853844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.840223 s ] [ CPU TIME: 1011.862019 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.853844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.841662 s ] [ CPU TIME: 1011.996124 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.853844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.842713 s ] [ CPU TIME: 1012.131542 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.904072 GB ] [ VIRT MEM : 11.859829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.843617 s ] [ CPU TIME: 1012.247516 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.904297 GB ] [ VIRT MEM : 11.866821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.844846 s ] [ CPU TIME: 1012.402730 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7129399156874 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 103 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909451 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.380266 s ] [ CPU TIME: 1037.621882 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909542 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.548159 s ] [ CPU TIME: 1037.789243 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909542 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.548836 s ] [ CPU TIME: 1037.789523 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909542 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.549615 s ] [ CPU TIME: 1037.789752 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909542 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.550624 s ] [ CPU TIME: 1037.789976 s ] <<<<< .. + + Overlap of perturbed states: + 0.561917237997075 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3258116878850997E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.71293992 +# PT2 -1.07964247 0.00000000 +# rPT2 -0.69122898 0.00000000 +# +# E+PT2 -247.79258238 0.00000000 +# E+rPT2 -247.40416890 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.712939915687 + Variance = 2.60691061338830 +/- 0.000000000000000E+000 + PT norm = 0.749611391320246 +/- 0.000000000000000E+000 + PT2 = -1.07964246515362 +/- 0.000000000000000E+000 + rPT2 = -0.691228983770036 +/- 0.000000000000000E+000 + E+PT2 = -247.792582380841 +/- 0.000000000000000E+000 + E+rPT2 = -247.404168899457 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.909805 GB ] [ VIRT MEM : 11.871235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.937432 s ] [ CPU TIME: 1038.182053 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 = 206.521977569841 + Ven = -988.649609672487 + Vee = 288.756150310037 + Vecp = 0.000000000000000E+000 + T = 246.658541876921 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.921429 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.651371 s ] [ CPU TIME: 1117.782974 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.921432 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.832945 s ] [ CPU TIME: 1140.836315 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.921432 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.331524 s ] [ CPU TIME: 1178.955690 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.921432 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.894379 s ] [ CPU TIME: 1238.442482 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.922157 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.898756 s ] [ CPU TIME: 1238.979625 s ] <<<<< .. + +* Energy of state 1 -246.7451859834310 +* S^2 of state 1 0.2822613410419401E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.922176 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.498015 s ] [ CPU TIME: 1315.011559 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 1.922176 GB ] [ VIRT MEM : 11.918156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.498473 s ] [ CPU TIME: 1315.072103 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7451859834310 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.455968054321810 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4203244712106776E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.74518598 +# PT2 -0.99553769 0.00000000 +# rPT2 -0.68376342 0.00000000 +# +# E+PT2 -247.74072367 0.00000000 +# E+rPT2 -247.42894940 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.822613410419401E-002 + E = -246.745185983431 + Variance = 2.55153316777644 +/- 0.000000000000000E+000 + PT norm = 0.675254066497796 +/- 0.000000000000000E+000 + PT2 = -0.995537690842292 +/- 0.000000000000000E+000 + rPT2 = -0.683763416296942 +/- 0.000000000000000E+000 + E+PT2 = -247.740723674273 +/- 0.000000000000000E+000 + E+rPT2 = -247.428949399728 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.727526348511 + Vee = 288.741963298780 + Vecp = 0.000000000000000E+000 + T = 246.718399496459 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6912 -249.69856917 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.929424 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.031720 s ] [ CPU TIME: 1438.568019 s ] <<<<< .. + +* Energy of state 1 -246.7612837400160 +* S^2 of state 1 0.5261684793264401E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.929504 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.620114 s ] [ CPU TIME: 1512.963773 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + +.. >>>>> [ RES MEM : 1.929504 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.620562 s ] [ CPU TIME: 1513.024022 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7612837400160 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.425606425794330 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6432812685969369E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.76128374 +# PT2 -0.95590368 0.00000000 +# rPT2 -0.67052425 0.00000000 +# +# E+PT2 -247.71718742 0.00000000 +# E+rPT2 -247.43180799 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 5.261684793264401E-002 + E = -246.761283740016 + Variance = 2.50959581006469 +/- 0.000000000000000E+000 + PT norm = 0.652385182077528 +/- 0.000000000000000E+000 + PT2 = -0.955903675510764 +/- 0.000000000000000E+000 + rPT2 = -0.670524247236152 +/- 0.000000000000000E+000 + E+PT2 = -247.717187415527 +/- 0.000000000000000E+000 + E+rPT2 = -247.431807987252 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.771431213125 + Vee = 288.731305858153 + Vecp = 0.000000000000000E+000 + T = 246.756864045115 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6838 -247.57658688 + -0.6912 -248.24343539 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.933559 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.717301 s ] [ CPU TIME: 1650.214692 s ] <<<<< .. + +* Energy of state 1 -246.7808939428739 +* S^2 of state 1 0.4464992624468588E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.933575 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.044474 s ] [ CPU TIME: 1743.169678 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + +.. >>>>> [ RES MEM : 1.933575 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.045325 s ] [ CPU TIME: 1743.280912 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7808939428739 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.377877483229991 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9050790539716852E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.78089394 +# PT2 -0.90980734 0.00000000 +# rPT2 -0.66029625 0.00000000 +# +# E+PT2 -247.69070128 0.00000000 +# E+rPT2 -247.44119020 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 4.464992624468588E-002 + E = -246.780893942874 + Variance = 2.46913761075064 +/- 0.000000000000000E+000 + PT norm = 0.614717401112081 +/- 0.000000000000000E+000 + PT2 = -0.909807339700519 +/- 0.000000000000000E+000 + rPT2 = -0.660296253312572 +/- 0.000000000000000E+000 + E+PT2 = -247.690701282574 +/- 0.000000000000000E+000 + E+rPT2 = -247.441190196186 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.810802103398 + Vee = 288.717513128463 + Vecp = 0.000000000000000E+000 + T = 246.790417462220 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6705 -248.04688448 + -0.6838 -247.77440800 + -0.6912 -248.11835950 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.940334 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.934383 s ] [ CPU TIME: 1841.603827 s ] <<<<< .. + +* Energy of state 1 -246.7985008116206 +* S^2 of state 1 0.8709412346999543E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.940414 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.332533 s ] [ CPU TIME: 1872.812195 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.940414 GB ] [ VIRT MEM : 11.920425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.333041 s ] [ CPU TIME: 1872.878442 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7985008116206 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.353380747301544 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1139343729179436 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.79850081 +# PT2 -0.87692020 0.00000000 +# rPT2 -0.64794789 0.00000000 +# +# E+PT2 -247.67542101 0.00000000 +# E+rPT2 -247.44644870 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.709412346999543E-003 + E = -246.798500811621 + Variance = 2.43171120092617 +/- 0.000000000000000E+000 + PT norm = 0.594458364649320 +/- 0.000000000000000E+000 + PT2 = -0.876920202058438 +/- 0.000000000000000E+000 + rPT2 = -0.647947891830808 +/- 0.000000000000000E+000 + E+PT2 = -247.675421013679 +/- 0.000000000000000E+000 + E+rPT2 = -247.446448703451 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.829519610216 + Vee = 288.699806996253 + Vecp = 0.000000000000000E+000 + T = 246.809234232501 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6603 -247.72237508 + -0.6705 -247.86254322 + -0.6838 -247.78322992 + -0.6912 -248.00055327 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.941696 GB ] [ VIRT MEM : 12.078671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.766906 s ] [ CPU TIME: 1996.125981 s ] <<<<< .. + +* Energy of state 1 -246.8148608345589 +* S^2 of state 1 0.1328461145019993E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.941700 GB ] [ VIRT MEM : 12.078671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.511056 s ] [ CPU TIME: 2026.203013 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 33 +* Number of unique alpha determinants 33 + +.. >>>>> [ RES MEM : 1.941700 GB ] [ VIRT MEM : 12.078671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.511556 s ] [ CPU TIME: 2026.269356 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8148608345589 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.333386120852666 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1356339786275988 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.81486083 +# PT2 -0.84698608 0.00000000 +# rPT2 -0.63521441 0.00000000 +# +# E+PT2 -247.66184692 0.00000000 +# E+rPT2 -247.45007525 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.328461145019993E-002 + E = -246.814860834559 + Variance = 2.39251943859125 +/- 0.000000000000000E+000 + PT norm = 0.577395982712614 +/- 0.000000000000000E+000 + PT2 = -0.846986081405616 +/- 0.000000000000000E+000 + rPT2 = -0.635214412509402 +/- 0.000000000000000E+000 + E+PT2 = -247.661846915965 +/- 0.000000000000000E+000 + E+rPT2 = -247.450075247068 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.834465154339 + Vee = 288.679324016945 + Vecp = 0.000000000000000E+000 + T = 246.818302732993 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6479 -247.63098674 + -0.6603 -247.67515609 + -0.6705 -247.76984363 + -0.6838 -247.75086013 + -0.6912 -247.90651578 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.944298 GB ] [ VIRT MEM : 12.256557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.933336 s ] [ CPU TIME: 2185.995664 s ] <<<<< .. + +* Energy of state 1 -246.8358971440412 +* S^2 of state 1 0.1738450534854621E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.944298 GB ] [ VIRT MEM : 12.256557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.278588 s ] [ CPU TIME: 2297.743135 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 66 +* Number of unique alpha determinants 66 + +.. >>>>> [ RES MEM : 1.944298 GB ] [ VIRT MEM : 12.256557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.279151 s ] [ CPU TIME: 2297.816017 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8358971440412 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.310073676169190 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1631501267653145 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.83589714 +# PT2 -0.81116252 0.00000000 +# rPT2 -0.61917321 0.00000000 +# +# E+PT2 -247.64705967 0.00000000 +# E+rPT2 -247.45507036 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.738450534854621E-002 + E = -246.835897144041 + Variance = 2.34397443837757 +/- 0.000000000000000E+000 + PT norm = 0.556842595505400 +/- 0.000000000000000E+000 + PT2 = -0.811162524799926 +/- 0.000000000000000E+000 + rPT2 = -0.619173211060817 +/- 0.000000000000000E+000 + E+PT2 = -247.647059668841 +/- 0.000000000000000E+000 + E+rPT2 = -247.455070355102 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.834556152500 + Vee = 288.646385975423 + Vecp = 0.000000000000000E+000 + T = 246.830295463195 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6352 -247.64787618 + -0.6479 -247.64084538 + -0.6603 -247.66053122 + -0.6705 -247.72023378 + -0.6838 -247.72136000 + -0.6912 -247.83400706 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.951160 GB ] [ VIRT MEM : 12.470024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.664570 s ] [ CPU TIME: 2541.850476 s ] <<<<< .. + +* Energy of state 1 -246.8642032610329 +* S^2 of state 1 0.2482882784173355E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.951317 GB ] [ VIRT MEM : 12.470024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.254207 s ] [ CPU TIME: 2638.171688 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 119 +* Number of unique alpha determinants 121 + +.. >>>>> [ RES MEM : 1.951317 GB ] [ VIRT MEM : 12.470024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.254838 s ] [ CPU TIME: 2638.252848 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8642032610329 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.280716073386376 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2002109309246277 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.86420326 +# PT2 -0.76239648 0.00000000 +# rPT2 -0.59528923 0.00000000 +# +# E+PT2 -247.62659975 0.00000000 +# E+rPT2 -247.45949249 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.482882784173355E-002 + E = -246.864203261033 + Variance = 2.27154762813328 +/- 0.000000000000000E+000 + PT norm = 0.529826455913987 +/- 0.000000000000000E+000 + PT2 = -0.762396484696257 +/- 0.000000000000000E+000 + rPT2 = -0.595289229626348 +/- 0.000000000000000E+000 + E+PT2 = -247.626599745729 +/- 0.000000000000000E+000 + E+rPT2 = -247.459492490659 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.838853638075 + Vee = 288.601290575204 + Vecp = 0.000000000000000E+000 + T = 246.851382231997 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6192 -247.56971070 + -0.6352 -247.59788968 + -0.6479 -247.60853526 + -0.6603 -247.62650768 + -0.6705 -247.66722592 + -0.6838 -247.67874660 + -0.6912 -247.75901942 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.972408 GB ] [ VIRT MEM : 13.003418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.155267 s ] [ CPU TIME: 2911.735481 s ] <<<<< .. + +* Energy of state 1 -246.9005063031482 +* S^2 of state 1 0.3492560664618964E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.972950 GB ] [ VIRT MEM : 13.003418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.679886 s ] [ CPU TIME: 3056.428000 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 212 +* Number of unique alpha determinants 213 + +.. >>>>> [ RES MEM : 1.972950 GB ] [ VIRT MEM : 13.003418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.680832 s ] [ CPU TIME: 3056.528828 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9005063031482 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.251929377005502 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2466003905672243 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.90050630 +# PT2 -0.70882250 0.00000000 +# rPT2 -0.56618409 0.00000000 +# +# E+PT2 -247.60932880 0.00000000 +# E+rPT2 -247.46669040 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.492560664618964E-002 + E = -246.900506303148 + Variance = 2.18214168058600 +/- 0.000000000000000E+000 + PT norm = 0.501925668805155 +/- 0.000000000000000E+000 + PT2 = -0.708822498340067 +/- 0.000000000000000E+000 + rPT2 = -0.566184092616713 +/- 0.000000000000000E+000 + E+PT2 = -247.609328801488 +/- 0.000000000000000E+000 + E+rPT2 = -247.466690395765 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.827992199461 + Vee = 288.537944315667 + Vecp = 0.000000000000000E+000 + T = 246.867564010805 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5953 -247.60671170 + -0.6192 -247.59117575 + -0.6352 -247.59898736 + -0.6479 -247.60435690 + -0.6603 -247.61518530 + -0.6705 -247.64104927 + -0.6838 -247.65222494 + =========== =================== + +* Number of unique alpha determinants 341 +* Number of unique beta determinants 342 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972179 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.143447 s ] [ CPU TIME: 3310.208832 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.164277 s ] [ CPU TIME: 3312.857683 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.199292 s ] [ CPU TIME: 3317.305019 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.243425 s ] [ CPU TIME: 3322.910439 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.259261 s ] [ CPU TIME: 3324.921787 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.972290 GB ] [ VIRT MEM : 13.019054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.259508 s ] [ CPU TIME: 3324.954614 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3731604665517807E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -246.9005063031 0.034926 0.220E-01 + 1 -246.9465489170 0.042977 0.238E-03 + 2 -246.9468830624 0.043837 0.482E-05 + 3 -246.9468911654 0.043861 0.974E-07 + 4 -246.9468913322 0.043853 0.207E-08 + 5 -246.9468913356 0.043854 0.307E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.973392 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.281736 s ] [ CPU TIME: 3327.784208 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.973392 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.282027 s ] [ CPU TIME: 3327.822974 s ] <<<<< .. + +* Energy of state 1 -246.9468913355588 +* S^2 of state 1 0.4385424414166476E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.973652 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.451691 s ] [ CPU TIME: 3494.939161 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 62 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.973778 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.459429 s ] [ CPU TIME: 3495.097569 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9468913355588 + +.. >>>>> [ RES MEM : 1.973820 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.462565 s ] [ CPU TIME: 3495.499832 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 62 + +.. >>>>> [ RES MEM : 1.973820 GB ] [ VIRT MEM : 13.020111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.467478 s ] [ CPU TIME: 3496.126236 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3595243245363235E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.588764 0.353E-03 2.067142 0.203E-02 0.217028 0.133E-03 1.5777 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.217125682631836 + ------- + +.. >>>>> [ RES MEM : 1.993374 GB ] [ VIRT MEM : 13.035751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.490955 s ] [ CPU TIME: 3743.708987 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 62 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.993374 GB ] [ VIRT MEM : 13.035751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.495972 s ] [ CPU TIME: 3744.350285 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3052057650141912 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.94689134 +# PT2 -0.64200345 0.00031857 +# rPT2 -0.52747506 0.00026174 +# +# E+PT2 -247.58889478 0.00031857 +# E+rPT2 -247.47436640 0.00026174 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.385424414166476E-002 + E = -246.946891335559 + Variance = 2.06644101935033 +/- 1.349351285942551E-003 + PT norm = 0.465967469499574 +/- 1.148832163849315E-004 + PT2 = -0.642003445327018 +/- 3.185658720729005E-004 + rPT2 = -0.527475062344252 +/- 2.617362172360488E-004 + E+PT2 = -247.588894780886 +/- 3.185658720729005E-004 + E+rPT2 = -247.474366397903 +/- 2.617362172360488E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.820256429762 + Vee = 288.463792197241 + Vecp = 0.000000000000000E+000 + T = 246.887595327121 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5662 -247.57896472 + -0.5953 -247.58969673 + -0.6192 -247.58731542 + -0.6352 -247.59217562 + -0.6479 -247.59620860 + -0.6603 -247.60357425 + -0.6705 -247.62047407 + =========== =================== + +* Number of unique alpha determinants 565 +* Number of unique beta determinants 565 + +.. >>>>> [ RES MEM : 1.994640 GB ] [ VIRT MEM : 13.035751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.936935 s ] [ CPU TIME: 3797.684236 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6695024669170380E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -246.9468913356 0.043854 0.252E-01 + 1 -247.0038507741 0.051349 0.401E-03 + 2 -247.0044080741 0.051187 0.717E-05 + 3 -247.0044217474 0.051106 0.231E-06 + 4 -247.0044221649 0.051101 0.518E-08 + 5 -247.0044221742 0.051102 0.969E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.997070 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.967109 s ] [ CPU TIME: 3801.531728 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.997070 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.967383 s ] [ CPU TIME: 3801.569734 s ] <<<<< .. + +* Energy of state 1 -247.0044221741712 +* S^2 of state 1 0.5110223833860081E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.997208 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.619999 s ] [ CPU TIME: 3866.796257 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 81 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.997208 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.624030 s ] [ CPU TIME: 3867.312109 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0044221741712 + +.. >>>>> [ RES MEM : 1.997303 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.626521 s ] [ CPU TIME: 3867.630958 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 81 + +.. >>>>> [ RES MEM : 1.997303 GB ] [ VIRT MEM : 13.036976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.629706 s ] [ CPU TIME: 3868.037206 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.6050663143396377E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.569818 0.693E-03 1.920552 0.325E-02 0.180375 0.223E-03 2.4688 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.180462905007093 + ------- + +.. >>>>> [ RES MEM : 2.048630 GB ] [ VIRT MEM : 13.087822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.527636 s ] [ CPU TIME: 4228.756965 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 81 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.048630 GB ] [ VIRT MEM : 13.087822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.531260 s ] [ CPU TIME: 4229.226014 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3763037723018955 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.00442217 +# PT2 -0.56590228 0.00035012 +# rPT2 -0.47939014 0.00029660 +# +# E+PT2 -247.57032445 0.00035012 +# E+rPT2 -247.48381231 0.00029660 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 5.110223833860081E-002 + E = -247.004422174171 + Variance = 1.92373507521107 +/- 1.888240524103006E-003 + PT norm = 0.424809257205034 +/- 8.893360362155829E-005 + PT2 = -0.565902275021991 +/- 3.501212781347369E-004 + rPT2 = -0.479390138073496 +/- 2.965965949879918E-004 + E+PT2 = -247.570324449193 +/- 3.501212781347369E-004 + E+rPT2 = -247.483812312245 +/- 2.965965949879918E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.815694487959 + Vee = 288.373191135672 + Vecp = 0.000000000000000E+000 + T = 246.916103608274 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5275 -247.57798483 + -0.5662 -247.57837802 + -0.5953 -247.58362874 + -0.6192 -247.58367083 + -0.6352 -247.58695303 + -0.6479 -247.58993114 + -0.6603 -247.59500120 + =========== =================== + +* Number of unique alpha determinants 963 +* Number of unique beta determinants 964 + +.. >>>>> [ RES MEM : 2.054043 GB ] [ VIRT MEM : 13.087822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.978255 s ] [ CPU TIME: 4339.556378 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1237516477704048E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.0044221742 0.051102 0.273E-01 + 1 -247.0706070716 0.046999 0.338E-03 + 2 -247.0711851502 0.046808 0.605E-05 + 3 -247.0711969654 0.046717 0.140E-06 + 4 -247.0711972395 0.046691 0.311E-08 + 5 -247.0711972456 0.046690 0.635E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.057487 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.011073 s ] [ CPU TIME: 4343.749062 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.057487 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.011340 s ] [ CPU TIME: 4343.785859 s ] <<<<< .. + +* Energy of state 1 -247.0711972456037 +* S^2 of state 1 0.4669004339874466E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.057625 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.654078 s ] [ CPU TIME: 4511.383147 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.057625 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.657681 s ] [ CPU TIME: 4511.655851 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0711972456037 + +.. >>>>> [ RES MEM : 2.058025 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.660433 s ] [ CPU TIME: 4512.009817 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + +.. >>>>> [ RES MEM : 2.058025 GB ] [ VIRT MEM : 13.090275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.661806 s ] [ CPU TIME: 4512.183084 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1096144333481789 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.556502 0.660E-03 1.761682 0.331E-02 0.144294 0.154E-03 4.7387 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.144362924738388 + ------- + +.. >>>>> [ RES MEM : 2.155903 GB ] [ VIRT MEM : 13.197445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.055215 s ] [ CPU TIME: 5199.482476 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.155903 GB ] [ VIRT MEM : 13.197445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.056677 s ] [ CPU TIME: 5199.671940 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4563469331855475 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.07119725 +# PT2 -0.48535083 0.00012895 +# rPT2 -0.42412317 0.00011269 +# +# E+PT2 -247.55654808 0.00012895 +# E+rPT2 -247.49532042 0.00011269 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.669004339874466E-002 + E = -247.071197245604 + Variance = 1.76071471762815 +/- 7.991126559099443E-004 + PT norm = 0.379951213629313 +/- 4.231632045749111E-005 + PT2 = -0.485350832947604 +/- 1.289534900461265E-004 + rPT2 = -0.424123171465521 +/- 1.126858335397457E-004 + E+PT2 = -247.556548078551 +/- 1.289534900461265E-004 + E+rPT2 = -247.495320417069 +/- 1.126858335397457E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.817194172359 + Vee = 288.276160542208 + Vecp = 0.000000000000000E+000 + T = 246.947858814706 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4794 -247.58363454 + -0.5275 -247.58127270 + -0.5662 -247.58050235 + -0.5953 -247.58289845 + -0.6192 -247.58304156 + -0.6352 -247.58508341 + -0.6479 -247.58709583 + =========== =================== + +* Number of unique alpha determinants 1746 +* Number of unique beta determinants 1748 + +.. >>>>> [ RES MEM : 2.157253 GB ] [ VIRT MEM : 13.197445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.123836 s ] [ CPU TIME: 5323.628153 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2366195991635323E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.0711972456 0.046690 0.267E-01 + 1 -247.1419901506 0.041988 0.370E-03 + 2 -247.1426368881 0.041676 0.759E-05 + 3 -247.1426526288 0.041570 0.192E-06 + 4 -247.1426530375 0.041548 0.476E-08 + 5 -247.1426530476 0.041547 0.126E-09 + 6 -247.1426530479 0.041547 0.329E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.165443 GB ] [ VIRT MEM : 13.207233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.180188 s ] [ CPU TIME: 5330.837485 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.163059 GB ] [ VIRT MEM : 13.202339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.180840 s ] [ CPU TIME: 5330.923800 s ] <<<<< .. + +* Energy of state 1 -247.1426530478893 +* S^2 of state 1 0.4154737067672039E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.163361 GB ] [ VIRT MEM : 13.202339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.301554 s ] [ CPU TIME: 5415.012318 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.163410 GB ] [ VIRT MEM : 13.202339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.305663 s ] [ CPU TIME: 5415.538863 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -247.1426530478893 + +.. >>>>> [ RES MEM : 2.164310 GB ] [ VIRT MEM : 13.202339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.309408 s ] [ CPU TIME: 5416.018558 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.160629 GB ] [ VIRT MEM : 13.198429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.311257 s ] [ CPU TIME: 5416.254886 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10703 +* Number of fragmented tasks 463 +* Number of threads for PT2 128 +* Memory (Gb) 0.2078953117132187 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.547967 0.994E-03 1.583325 0.445E-02 0.111518 0.243E-03 4.4591 + 14 -247.548450 0.358E-03 1.586037 0.203E-02 0.111576 0.747E-04 5.5443 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.111589038650981 + ------- + +.. >>>>> [ RES MEM : 2.391888 GB ] [ VIRT MEM : 13.416683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.273644 s ] [ CPU TIME: 6176.494915 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.391888 GB ] [ VIRT MEM : 13.416683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.275623 s ] [ CPU TIME: 6176.750165 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5393346755186262 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.14265305 +# PT2 -0.40585920 0.00033150 +# rPT2 -0.36511623 0.00029822 +# +# E+PT2 -247.54851224 0.00033150 +# E+rPT2 -247.50776928 0.00029822 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.154737067672039E-002 + E = -247.142653047889 + Variance = 1.58628787298640 +/- 1.805033059537077E-003 + PT norm = 0.334049455396923 +/- 1.088489266329495E-004 + PT2 = -0.405859196337584 +/- 3.315019232227918E-004 + rPT2 = -0.365116227513482 +/- 2.982234546187150E-004 + E+PT2 = -247.548512244227 +/- 3.315019232227918E-004 + E+rPT2 = -247.507769275403 +/- 2.982234546187150E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.816931846646 + Vee = 288.174502288507 + Vecp = 0.000000000000000E+000 + T = 246.977798940409 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4241 -247.58479886 + -0.4794 -247.58429431 + -0.5275 -247.58287632 + -0.5662 -247.58207974 + -0.5953 -247.58324681 + -0.6192 -247.58329028 + -0.6352 -247.58456718 + =========== =================== + +* Number of unique alpha determinants 3130 +* Number of unique beta determinants 3129 + +.. >>>>> [ RES MEM : 2.394093 GB ] [ VIRT MEM : 13.412773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.399201 s ] [ CPU TIME: 6265.602287 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4525924846529961E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.1426530479 0.041547 0.242E-01 + 1 -247.2139602689 0.034409 0.387E-03 + 2 -247.2146574317 0.034029 0.773E-05 + 3 -247.2146745068 0.033919 0.217E-06 + 4 -247.2146749863 0.033902 0.691E-08 + 5 -247.2146750016 0.033901 0.226E-09 + 6 -247.2146750021 0.033901 0.708E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.408867 GB ] [ VIRT MEM : 13.439159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.517639 s ] [ CPU TIME: 6280.759011 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.401543 GB ] [ VIRT MEM : 13.423519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.518990 s ] [ CPU TIME: 6280.934193 s ] <<<<< .. + +* Energy of state 1 -247.2146750021462 +* S^2 of state 1 0.3390139111134136E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.401592 GB ] [ VIRT MEM : 13.423519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.131596 s ] [ CPU TIME: 6392.293530 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.401924 GB ] [ VIRT MEM : 13.423519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.138967 s ] [ CPU TIME: 6393.236988 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -247.2146750021462 + +.. >>>>> [ RES MEM : 2.394409 GB ] [ VIRT MEM : 13.416508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.147270 s ] [ CPU TIME: 6394.299340 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.390709 GB ] [ VIRT MEM : 13.412773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.149113 s ] [ CPU TIME: 6394.536318 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21734 +* Number of fragmented tasks 627 +* Number of threads for PT2 128 +* Memory (Gb) 0.4043906912207603 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.545453 0.682E-04 1.392556 0.328E-02 0.084051 0.104E-03 6.2158 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.419723474410493E-002 + ------- + +.. >>>>> [ RES MEM : 2.811153 GB ] [ VIRT MEM : 13.826908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.242855 s ] [ CPU TIME: 7298.671568 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.811153 GB ] [ VIRT MEM : 13.826908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.244102 s ] [ CPU TIME: 7298.835407 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6200101251554936 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.21467500 +# PT2 -0.33190102 0.00048214 +# rPT2 -0.30612606 0.00044470 +# +# E+PT2 -247.54657603 0.00048214 +# E+rPT2 -247.52080106 0.00044470 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.390139111134136E-002 + E = -247.214675002146 + Variance = 1.39993447412308 +/- 2.451510101253564E-003 + PT norm = 0.290167597681245 +/- 2.175048995627788E-004 + PT2 = -0.331901024365395 +/- 4.821440700205494E-004 + rPT2 = -0.306126056891974 +/- 4.447014386034164E-004 + E+PT2 = -247.546576026512 +/- 4.821440700205494E-004 + E+rPT2 = -247.520801059038 +/- 4.447014386034164E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.810744412910 + Vee = 288.063233529088 + Vecp = 0.000000000000000E+000 + T = 247.010858311834 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3651 -247.58842874 + -0.4241 -247.58680897 + -0.4794 -247.58588452 + -0.5275 -247.58467118 + -0.5662 -247.58385380 + -0.5953 -247.58436396 + -0.6192 -247.58427406 + =========== =================== + +* Number of unique alpha determinants 5678 +* Number of unique beta determinants 5673 + +.. >>>>> [ RES MEM : 2.814331 GB ] [ VIRT MEM : 13.826908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.369208 s ] [ CPU TIME: 7452.068128 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8732005581259727E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.2146750021 0.033901 0.209E-01 + 1 -247.2819702113 0.023955 0.991E-03 + 2 -247.2829901226 0.023199 0.164E-04 + 3 -247.2830269526 0.023073 0.673E-06 + 4 -247.2830283962 0.023069 0.254E-07 + 5 -247.2830284519 0.023071 0.859E-09 + 6 -247.2830284538 0.023071 0.274E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.841373 GB ] [ VIRT MEM : 13.880630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.709075 s ] [ CPU TIME: 7495.551233 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.826824 GB ] [ VIRT MEM : 13.848396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.711320 s ] [ CPU TIME: 7495.842240 s ] <<<<< .. + +* Energy of state 1 -247.2830284538113 +* S^2 of state 1 0.2307108264776566E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.806347 GB ] [ VIRT MEM : 13.827789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.138285 s ] [ CPU TIME: 7666.411331 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.806347 GB ] [ VIRT MEM : 13.827789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.149497 s ] [ CPU TIME: 7667.677193 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -247.2830284538113 + +.. >>>>> [ RES MEM : 2.809250 GB ] [ VIRT MEM : 13.831524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.158236 s ] [ CPU TIME: 7668.795447 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.805519 GB ] [ VIRT MEM : 13.827789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.160087 s ] [ CPU TIME: 7669.033191 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 54856 +* Number of fragmented tasks 11430 +* Number of threads for PT2 128 +* Memory (Gb) 0.7973814502358436 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.550186 0.259E-02 1.223925 0.137E-01 0.062113 0.511E-03 7.7543 + 14 -247.548977 0.901E-03 1.218707 0.557E-02 0.061816 0.168E-03 9.2021 + 18 -247.549068 0.771E-03 1.220314 0.507E-02 0.061795 0.131E-03 10.6888 + 20 -247.548940 0.643E-03 1.219384 0.432E-02 0.061778 0.111E-03 11.8038 + 23 -247.549039 0.602E-03 1.218982 0.389E-02 0.061832 0.107E-03 12.9236 + 26 -247.548890 0.549E-03 1.218422 0.348E-02 0.061793 0.101E-03 14.0223 + 28 -247.548729 0.518E-03 1.217346 0.314E-02 0.061770 0.108E-03 15.2244 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.177489902852924E-002 + ------- + +.. >>>>> [ RES MEM : 3.356499 GB ] [ VIRT MEM : 14.363552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.095554 s ] [ CPU TIME: 9701.636842 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.356499 GB ] [ VIRT MEM : 14.363552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.097672 s ] [ CPU TIME: 9701.910669 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6940973760271342 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.28302845 +# PT2 -0.26571991 0.00049962 +# rPT2 -0.25026012 0.00047055 +# +# E+PT2 -247.54874837 0.00049962 +# E+rPT2 -247.53328857 0.00047055 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.307108264776566E-002 + E = -247.283028453811 + Variance = 1.21747893452582 +/- 3.028649517595539E-003 + PT norm = 0.248545567308148 +/- 2.091393987939925E-004 + PT2 = -0.265719913073466 +/- 4.996167617057116E-004 + rPT2 = -0.250260119462785 +/- 4.705486654118833E-004 + E+PT2 = -247.548748366885 +/- 4.996167617057116E-004 + E+rPT2 = -247.533288573274 +/- 4.705486654118833E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.858488685249 + Vee = 287.999372054858 + Vecp = 0.000000000000000E+000 + T = 247.054110606738 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3061 -247.58922833 + -0.3651 -247.58886399 + -0.4241 -247.58783581 + -0.4794 -247.58701674 + -0.5275 -247.58602151 + -0.5662 -247.58527853 + -0.5953 -247.58546569 + =========== =================== + +* Number of unique alpha determinants 10456 +* Number of unique beta determinants 10450 + +.. >>>>> [ RES MEM : 3.362774 GB ] [ VIRT MEM : 14.363552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.651595 s ] [ CPU TIME: 9815.352412 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1697725094854832 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.2830284538 0.023071 0.158E-01 + 1 -247.3393818203 0.014043 0.627E-03 + 2 -247.3402254064 0.013618 0.415E-04 + 3 -247.3402904260 0.013612 0.120E-05 + 4 -247.3402932485 0.013610 0.448E-07 + 5 -247.3402933531 0.013610 0.169E-08 + 6 -247.3402933572 0.013610 0.684E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.429779 GB ] [ VIRT MEM : 14.470985 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.582771 s ] [ CPU TIME: 9934.355709 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.400532 GB ] [ VIRT MEM : 14.406525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148.586702 s ] [ CPU TIME: 9934.863442 s ] <<<<< .. + +* Energy of state 1 -247.3402933572475 +* S^2 of state 1 0.1360970780603141E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.357109 GB ] [ VIRT MEM : 14.362320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.561930 s ] [ CPU TIME: 10060.984010 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.357109 GB ] [ VIRT MEM : 14.362320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.577005 s ] [ CPU TIME: 10062.912908 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -247.3402933572475 + +.. >>>>> [ RES MEM : 3.371830 GB ] [ VIRT MEM : 14.375843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.592519 s ] [ CPU TIME: 10064.898283 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.371830 GB ] [ VIRT MEM : 14.375843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.594099 s ] [ CPU TIME: 10065.102779 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 121860 +* Number of fragmented tasks 16982 +* Number of threads for PT2 128 +* Memory (Gb) 1.583362968266010 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.555476 0.282E-02 1.061698 0.166E-01 0.046232 0.493E-03 8.6665 + 6 -247.554371 0.134E-02 1.059203 0.859E-02 0.045947 0.237E-03 10.6455 + 7 -247.553519 0.140E-02 1.054551 0.885E-02 0.045766 0.247E-03 12.0562 + 8 -247.553273 0.123E-02 1.054187 0.762E-02 0.045688 0.227E-03 13.6408 + 9 -247.553061 0.110E-02 1.053080 0.679E-02 0.045645 0.204E-03 15.1133 + 11 -247.552557 0.933E-03 1.050877 0.581E-02 0.045526 0.173E-03 16.5929 + 12 -247.552958 0.944E-03 1.053205 0.580E-02 0.045588 0.169E-03 17.8521 + 13 -247.552859 0.872E-03 1.052530 0.537E-02 0.045573 0.156E-03 19.1486 + 14 -247.552957 0.813E-03 1.052879 0.498E-02 0.045598 0.147E-03 20.4172 + 15 -247.552999 0.713E-03 1.052558 0.459E-02 0.045630 0.126E-03 21.4943 + 17 -247.553126 0.645E-03 1.053513 0.412E-02 0.045648 0.114E-03 22.6270 + 18 -247.553100 0.608E-03 1.052683 0.398E-02 0.045662 0.108E-03 23.8175 + 19 -247.553125 0.576E-03 1.052993 0.377E-02 0.045663 0.102E-03 25.3217 + 20 -247.553032 0.554E-03 1.052464 0.361E-02 0.045648 0.982E-04 26.5670 + 22 -247.552867 0.483E-03 1.051552 0.336E-02 0.045609 0.834E-04 27.9549 + 23 -247.552805 0.465E-03 1.051097 0.324E-02 0.045603 0.799E-04 28.9594 + 25 -247.552660 0.440E-03 1.049940 0.313E-02 0.045589 0.744E-04 30.8979 + 27 -247.552812 0.444E-03 1.049913 0.300E-02 0.045650 0.853E-04 33.0517 + 28 -247.552805 0.428E-03 1.049706 0.290E-02 0.045654 0.823E-04 34.3811 + 29 -247.552780 0.414E-03 1.049544 0.280E-02 0.045650 0.794E-04 35.7802 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.564979843308557E-002 + ------- + +.. >>>>> [ RES MEM : 4.502567 GB ] [ VIRT MEM : 15.504906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.475258 s ] [ CPU TIME: 14764.836949 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.502567 GB ] [ VIRT MEM : 15.504906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.476870 s ] [ CPU TIME: 14765.046650 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7546716520626547 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.34029336 +# PT2 -0.21248656 0.00041373 +# rPT2 -0.20321006 0.00039567 +# +# E+PT2 -247.55277992 0.00041373 +# E+rPT2 -247.54350342 0.00039567 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.360970780603141E-002 + E = -247.340293357248 + Variance = 1.04954394647128 +/- 2.797247199387093E-003 + PT norm = 0.213658134488452 +/- 1.858966299770091E-004 + PT2 = -0.212486559415480 +/- 4.137345969571616E-004 + rPT2 = -0.203210061087271 +/- 3.956722390011896E-004 + E+PT2 = -247.552779916663 +/- 4.137345969571616E-004 + E+rPT2 = -247.543503418335 +/- 3.956722390011896E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.872653271451 + Vee = 287.925531807656 + Vecp = 0.000000000000000E+000 + T = 247.084850536707 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2503 -247.58762152 + -0.3061 -247.58840741 + -0.3651 -247.58849356 + -0.4241 -247.58795058 + -0.4794 -247.58738254 + -0.5275 -247.58663618 + -0.5662 -247.58603266 + =========== =================== + +* Number of unique alpha determinants 20405 +* Number of unique beta determinants 20418 + +.. >>>>> [ RES MEM : 4.497009 GB ] [ VIRT MEM : 15.494007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.676265 s ] [ CPU TIME: 14976.770268 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3368084840476513 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3402933572 0.013610 0.103E-01 + 1 -247.3801066411 0.007139 0.297E-03 + 2 -247.3807620650 0.006989 0.159E-04 + 3 -247.3807934327 0.006981 0.656E-06 + 4 -247.3807950735 0.006980 0.293E-07 + 5 -247.3807951498 0.006981 0.147E-08 + 6 -247.3807951536 0.006981 0.769E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.620964 GB ] [ VIRT MEM : 15.705875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.268019 s ] [ CPU TIME: 15180.733166 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.484310 GB ] [ VIRT MEM : 15.491020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194.282036 s ] [ CPU TIME: 15182.540717 s ] <<<<< .. + +* Energy of state 1 -247.3807951536344 +* S^2 of state 1 0.6980823437977440E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.480083 GB ] [ VIRT MEM : 15.491020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.550310 s ] [ CPU TIME: 15308.293546 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.485092 GB ] [ VIRT MEM : 15.491020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.606546 s ] [ CPU TIME: 15315.490948 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -247.3807951536344 + +.. >>>>> [ RES MEM : 4.500786 GB ] [ VIRT MEM : 15.509525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.641655 s ] [ CPU TIME: 15319.983500 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.500927 GB ] [ VIRT MEM : 15.509525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.644638 s ] [ CPU TIME: 15320.365470 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 245274 +* Number of fragmented tasks 22326 +* Number of threads for PT2 128 +* Memory (Gb) 3.155326004326343 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.555726 0.289E-02 0.917338 0.194E-01 0.035272 0.494E-03 8.5383 + 34 -247.556776 0.368E-03 0.924270 0.222E-02 0.035425 0.834E-04 9.7648 + 41 -247.556875 0.327E-03 0.924752 0.200E-02 0.035445 0.703E-04 11.2079 + 46 -247.556741 0.295E-03 0.924117 0.187E-02 0.035416 0.619E-04 12.2295 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.542042218394245E-002 + ------- + +.. >>>>> [ RES MEM : 5.920158 GB ] [ VIRT MEM : 17.150299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.907495 s ] [ CPU TIME: 16935.768915 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.920158 GB ] [ VIRT MEM : 17.150299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.916174 s ] [ CPU TIME: 16936.880527 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7965420914141051 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.38079515 +# PT2 -0.17603649 0.00028872 +# rPT2 -0.17001451 0.00027884 +# +# E+PT2 -247.55683164 0.00028872 +# E+rPT2 -247.55080966 0.00027884 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.980823437977440E-003 + E = -247.380795153634 + Variance = 0.924962363973063 +/- 1.766167496166660E-003 + PT norm = 0.188203140738784 +/- 1.641291083164977E-004 + PT2 = -0.176036490648091 +/- 2.887169835641763E-004 + rPT2 = -0.170014505100053 +/- 2.788403409652719E-004 + E+PT2 = -247.556831644282 +/- 2.887169835641763E-004 + E+rPT2 = -247.550809658734 +/- 2.788403409652719E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.861474257728 + Vee = 287.855688119276 + Vecp = 0.000000000000000E+000 + T = 247.103013414977 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2032 -247.58822933 + -0.2503 -247.58789458 + -0.3061 -247.58827918 + -0.3651 -247.58837642 + -0.4241 -247.58801905 + -0.4794 -247.58759169 + -0.5275 -247.58700499 + =========== =================== + +* Number of unique alpha determinants 40112 +* Number of unique beta determinants 40110 + +.. >>>>> [ RES MEM : 4.462505 GB ] [ VIRT MEM : 15.441788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213.318541 s ] [ CPU TIME: 17141.957948 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6696731783449650 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3807951536 0.006981 0.595E-02 + 1 -247.4046114227 0.004051 0.184E-03 + 2 -247.4051314306 0.004073 0.126E-04 + 3 -247.4051645682 0.004130 0.115E-05 + 4 -247.4051674427 0.004141 0.845E-07 + 5 -247.4051676702 0.004146 0.672E-08 + 6 -247.4051676881 0.004148 0.535E-09 + 7 -247.4051676896 0.004148 0.442E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.747868 GB ] [ VIRT MEM : 15.871487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.973335 s ] [ CPU TIME: 17610.090376 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.459877 GB ] [ VIRT MEM : 15.441788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.997849 s ] [ CPU TIME: 17613.225955 s ] <<<<< .. + +* Energy of state 1 -247.4051676895760 +* S^2 of state 1 0.4147955073589423E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.453926 GB ] [ VIRT MEM : 15.441788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.024786 s ] [ CPU TIME: 17790.840938 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.453926 GB ] [ VIRT MEM : 15.441788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.101516 s ] [ CPU TIME: 17800.663896 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -247.4051676895760 + +.. >>>>> [ RES MEM : 4.493046 GB ] [ VIRT MEM : 15.484764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.162527 s ] [ CPU TIME: 17808.472540 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.493069 GB ] [ VIRT MEM : 15.484764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.167527 s ] [ CPU TIME: 17809.112798 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 465544 +* Number of fragmented tasks 26234 +* Number of threads for PT2 128 +* Memory (Gb) 6.299252076447010 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.560136 0.159E-02 0.852707 0.652E-02 0.029627 0.372E-03 11.3627 + 18 -247.560710 0.749E-03 0.851759 0.385E-02 0.029894 0.176E-03 12.8509 + 19 -247.560531 0.731E-03 0.850415 0.389E-02 0.029875 0.168E-03 13.9977 + 22 -247.560523 0.703E-03 0.850981 0.372E-02 0.029850 0.156E-03 15.5502 + 26 -247.559995 0.672E-03 0.847756 0.365E-02 0.029763 0.143E-03 16.9892 + 29 -247.560013 0.605E-03 0.847578 0.335E-02 0.029778 0.127E-03 18.5857 + 32 -247.559754 0.574E-03 0.845848 0.328E-02 0.029739 0.118E-03 20.2192 + 35 -247.559598 0.537E-03 0.844912 0.309E-02 0.029710 0.109E-03 21.7465 + 39 -247.559650 0.491E-03 0.844487 0.283E-02 0.029742 0.100E-03 23.0262 + 42 -247.559646 0.462E-03 0.844619 0.269E-02 0.029735 0.942E-04 24.0864 + 45 -247.559566 0.438E-03 0.844394 0.252E-02 0.029711 0.910E-04 25.2406 + 49 -247.559431 0.412E-03 0.843873 0.237E-02 0.029677 0.860E-04 26.9597 + 52 -247.559554 0.430E-03 0.844196 0.242E-02 0.029713 0.892E-04 28.6661 + 62 -247.559582 0.386E-03 0.844301 0.217E-02 0.029716 0.795E-04 29.8803 + 63 -247.559599 0.380E-03 0.844396 0.214E-02 0.029720 0.783E-04 31.0329 + 71 -247.559458 0.339E-03 0.843791 0.190E-02 0.029689 0.700E-04 32.2158 + 75 -247.559527 0.327E-03 0.844425 0.189E-02 0.029694 0.665E-04 33.2361 + 80 -247.559724 0.303E-03 0.845402 0.179E-02 0.029737 0.606E-04 34.7212 + 84 -247.559781 0.300E-03 0.845727 0.182E-02 0.029748 0.588E-04 36.2197 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.976590318851484E-002 + ------- + +.. >>>>> [ RES MEM : 4.786232 GB ] [ VIRT MEM : 15.779171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.737744 s ] [ CPU TIME: 22582.154941 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.786232 GB ] [ VIRT MEM : 15.779171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 260.742359 s ] [ CPU TIME: 22582.747320 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8211313532919311 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.40516769 +# PT2 -0.15477417 0.00027835 +# rPT2 -0.15030034 0.00027031 +# +# E+PT2 -247.55994186 0.00027835 +# E+rPT2 -247.55546803 0.00027031 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.147955073589423E-003 + E = -247.405167689576 + Variance = 0.847015108946236 +/- 1.698178617793318E-003 + PT norm = 0.172527977987673 +/- 1.569523632226109E-004 + PT2 = -0.154774166387343 +/- 2.783514021205655E-004 + rPT2 = -0.150300340988285 +/- 2.703055143491276E-004 + E+PT2 = -247.559941855963 +/- 2.783514021205655E-004 + E+rPT2 = -247.555468030564 +/- 2.703055143491276E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.859332280887 + Vee = 287.808787012514 + Vecp = 0.000000000000000E+000 + T = 247.123400008956 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1700 -247.59098335 + -0.2032 -247.58927918 + -0.2503 -247.58853946 + -0.3061 -247.58859301 + -0.3651 -247.58858340 + -0.4241 -247.58826175 + -0.4794 -247.58788439 + =========== =================== + +* Number of unique alpha determinants 73262 +* Number of unique beta determinants 73267 + +.. >>>>> [ RES MEM : 4.937832 GB ] [ VIRT MEM : 15.944725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.259921 s ] [ CPU TIME: 22937.795967 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.302685961127281 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4051676896 0.004148 0.359E-02 + 1 -247.4196965977 0.003600 0.293E-03 + 2 -247.4202018621 0.003738 0.272E-04 + 3 -247.4202777931 0.003867 0.328E-05 + 4 -247.4202864480 0.003897 0.377E-06 + 5 -247.4202873522 0.003908 0.376E-07 + 6 -247.4202874529 0.003913 0.412E-08 + 7 -247.4202874634 0.003915 0.445E-09 + 8 -247.4202874645 0.003915 0.424E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.739540 GB ] [ VIRT MEM : 15.968937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276.555360 s ] [ CPU TIME: 24264.993494 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.134037 GB ] [ VIRT MEM : 15.109550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276.605759 s ] [ CPU TIME: 24271.441751 s ] <<<<< .. + +* Energy of state 1 -247.4202874645252 +* S^2 of state 1 0.3915067256600565E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.017311 GB ] [ VIRT MEM : 15.003780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.673180 s ] [ CPU TIME: 24411.516685 s ] <<<<< .. + +* Number of generators 655355 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.733654 GB ] [ VIRT MEM : 14.702045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.914595 s ] [ CPU TIME: 24442.416933 s ] <<<<< .. + +* Number of selectors 655355 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -247.4202874645252 + +.. >>>>> [ RES MEM : 3.817703 GB ] [ VIRT MEM : 14.792866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.160357 s ] [ CPU TIME: 24473.875002 s ] <<<<< .. + +* Number of generators 655355 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.817703 GB ] [ VIRT MEM : 14.792866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.168775 s ] [ CPU TIME: 24474.950910 s ] <<<<< .. + +* Number of selectors 655355 +* pt2_n_tasks_max 66 +* Number of tasks 927313 +* Number of fragmented tasks 28958 +* Number of threads for PT2 128 +* Memory (Gb) 12.58717036563903 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.563272 0.182E-03 0.799851 0.736E-02 0.026746 0.209E-03 13.2981 + 4 -247.562383 0.981E-03 0.795238 0.706E-02 0.026556 0.251E-03 16.0017 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.641466556857363E-002 + ------- + +.. >>>>> [ RES MEM : 4.078255 GB ] [ VIRT MEM : 15.105591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.510413 s ] [ CPU TIME: 26660.945214 s ] <<<<< .. + +* Number of generators 655355 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.078255 GB ] [ VIRT MEM : 15.105591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.519593 s ] [ CPU TIME: 26662.119459 s ] <<<<< .. + +* Number of selectors 655355 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8366796118003249 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.42028746 +# PT2 -0.14127213 0.00110045 +# rPT2 -0.13763650 0.00107213 +# +# E+PT2 -247.56155959 0.00110045 +# E+rPT2 -247.55792397 0.00107213 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.915067256600565E-003 + E = -247.420287464525 + Variance = 0.790172433849273 +/- 7.083360483121904E-003 + PT norm = 0.162525891994395 +/- 7.310617727119708E-004 + PT2 = -0.141272125474790 +/- 1.100454447196647E-003 + rPT2 = -0.137636503270863 +/- 1.072134376204630E-003 + E+PT2 = -247.561559590000 +/- 1.100454447196647E-003 + E+rPT2 = -247.557923967796 +/- 1.072134376204630E-003 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.861225878427 + Vee = 287.772964898174 + Vecp = 0.000000000000000E+000 + T = 247.145995945887 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1503 -247.58461624 + -0.1700 -247.58849533 + -0.2032 -247.58860680 + -0.2503 -247.58832144 + -0.3061 -247.58843667 + -0.3651 -247.58846705 + -0.4241 -247.58822116 + =========== =================== + +* Number of unique alpha determinants 127398 +* Number of unique beta determinants 127882 + +.. >>>>> [ RES MEM : 4.063435 GB ] [ VIRT MEM : 15.097515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 308.536004 s ] [ CPU TIME: 27277.233314 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.507325243204832 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4202874645 0.003915 0.238E-02 + 1 -247.4304569091 0.003682 0.234E-03 + 2 -247.4308743547 0.003826 0.434E-04 + 3 -247.4309733140 0.003982 0.452E-05 + 4 -247.4309864826 0.004007 0.618E-06 + 5 -247.4309880207 0.004023 0.752E-07 + 6 -247.4309882269 0.004033 0.102E-07 + 7 -247.4309882545 0.004036 0.152E-08 + 8 -247.4309882584 0.004037 0.175E-09 + 9 -247.4309882589 0.004038 0.188E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.563400 GB ] [ VIRT MEM : 17.090881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 335.504359 s ] [ CPU TIME: 30504.865004 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.293861 GB ] [ VIRT MEM : 15.372120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 335.603549 s ] [ CPU TIME: 30517.528396 s ] <<<<< .. + +* Energy of state 1 -247.4309882589372 +* S^2 of state 1 0.4037616025704914E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.086952 GB ] [ VIRT MEM : 15.131931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 342.475610 s ] [ CPU TIME: 30669.586545 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.913261 GB ] [ VIRT MEM : 14.941364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 342.889885 s ] [ CPU TIME: 30722.567611 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -247.4309882589372 + +.. >>>>> [ RES MEM : 4.096893 GB ] [ VIRT MEM : 15.147373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.293972 s ] [ CPU TIME: 30774.290843 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.104649 GB ] [ VIRT MEM : 15.156155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.315693 s ] [ CPU TIME: 30777.071320 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 +* Number of tasks 1783640 +* Number of fragmented tasks 31925 +* Number of threads for PT2 128 +* Memory (Gb) 25.16300746202469 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.563491 0.337E-02 0.758579 0.217E-01 0.024166 0.573E-03 48.5974 + 4 -247.563325 0.228E-02 0.756305 0.150E-01 0.024168 0.383E-03 61.7517 + 5 -247.562800 0.182E-02 0.756506 0.113E-01 0.023973 0.357E-03 72.7484 + 6 -247.562048 0.166E-02 0.750668 0.110E-01 0.023892 0.300E-03 85.8429 + 7 -247.562563 0.149E-02 0.754195 0.992E-02 0.023961 0.261E-03 95.9475 + 8 -247.562889 0.135E-02 0.756492 0.889E-02 0.024001 0.234E-03 108.2500 + 9 -247.563491 0.134E-02 0.760312 0.875E-02 0.024100 0.230E-03 119.9824 + 10 -247.563691 0.121E-02 0.762636 0.815E-02 0.024104 0.205E-03 125.0047 + 11 -247.563879 0.116E-02 0.763828 0.758E-02 0.024131 0.202E-03 129.6526 + 12 -247.563676 0.107E-02 0.762812 0.698E-02 0.024097 0.187E-03 140.8890 + 13 -247.563422 0.102E-02 0.761330 0.658E-02 0.024056 0.177E-03 148.9520 + 14 -247.563381 0.943E-03 0.761837 0.611E-02 0.024030 0.166E-03 159.3510 + 15 -247.563367 0.877E-03 0.761508 0.569E-02 0.024033 0.154E-03 170.2897 + 17 -247.563726 0.892E-03 0.763866 0.565E-02 0.024093 0.157E-03 174.5536 + 18 -247.563440 0.889E-03 0.762564 0.548E-02 0.024030 0.161E-03 186.1009 + 19 -247.563940 0.982E-03 0.765188 0.582E-02 0.024133 0.185E-03 195.9350 + 20 -247.563895 0.932E-03 0.765251 0.552E-02 0.024114 0.176E-03 207.2688 + 21 -247.563932 0.886E-03 0.765708 0.527E-02 0.024109 0.168E-03 208.6191 + 22 -247.563910 0.845E-03 0.765467 0.503E-02 0.024106 0.160E-03 217.1160 + 23 -247.563987 0.807E-03 0.766290 0.485E-02 0.024108 0.151E-03 224.4520 + 24 -247.563920 0.775E-03 0.766153 0.464E-02 0.024089 0.145E-03 233.0792 + 25 -247.564039 0.753E-03 0.767695 0.471E-02 0.024084 0.139E-03 239.1159 + 27 -247.564317 0.731E-03 0.769593 0.456E-02 0.024119 0.135E-03 250.1770 + 28 -247.564383 0.707E-03 0.769944 0.441E-02 0.024131 0.130E-03 260.5337 + 29 -247.564369 0.682E-03 0.769640 0.426E-02 0.024133 0.126E-03 270.3373 + 30 -247.564285 0.664E-03 0.768919 0.418E-02 0.024125 0.122E-03 280.8937 + 31 -247.564151 0.622E-03 0.768320 0.399E-02 0.024091 0.112E-03 285.2197 + 32 -247.564283 0.617E-03 0.768827 0.390E-02 0.024121 0.112E-03 297.0853 + 33 -247.564202 0.603E-03 0.768292 0.381E-02 0.024107 0.110E-03 301.2564 + 34 -247.564154 0.587E-03 0.768077 0.371E-02 0.024096 0.107E-03 312.3669 + 35 -247.564364 0.608E-03 0.769123 0.375E-02 0.024138 0.113E-03 319.2854 + 36 -247.564365 0.613E-03 0.768949 0.377E-02 0.024146 0.111E-03 327.0537 + 37 -247.564311 0.598E-03 0.768677 0.368E-02 0.024136 0.109E-03 330.2627 + 39 -247.564599 0.614E-03 0.770155 0.369E-02 0.024193 0.113E-03 338.9159 + 40 -247.564638 0.600E-03 0.770351 0.360E-02 0.024204 0.111E-03 340.2275 + 41 -247.564485 0.605E-03 0.769435 0.363E-02 0.024178 0.111E-03 349.5461 + 42 -247.564480 0.590E-03 0.769443 0.354E-02 0.024174 0.109E-03 359.0452 + 43 -247.564566 0.585E-03 0.769308 0.347E-02 0.024212 0.110E-03 372.3575 + 45 -247.564367 0.578E-03 0.767930 0.348E-02 0.024186 0.107E-03 377.1416 + 46 -247.564354 0.566E-03 0.767904 0.340E-02 0.024181 0.105E-03 381.0358 + 47 -247.564268 0.561E-03 0.767842 0.337E-02 0.024151 0.103E-03 391.0807 + 49 -247.564391 0.570E-03 0.768367 0.344E-02 0.024178 0.104E-03 397.5713 + 50 -247.564366 0.559E-03 0.768311 0.337E-02 0.024171 0.102E-03 404.2576 + 51 -247.564338 0.549E-03 0.768120 0.331E-02 0.024166 0.100E-03 411.9063 + 52 -247.564351 0.538E-03 0.768340 0.325E-02 0.024163 0.984E-04 415.9770 + 54 -247.564223 0.530E-03 0.767598 0.319E-02 0.024142 0.971E-04 425.0361 + 55 -247.564216 0.521E-03 0.767499 0.313E-02 0.024142 0.954E-04 427.8884 + 56 -247.564152 0.515E-03 0.767046 0.311E-02 0.024132 0.941E-04 429.7980 + 58 -247.564182 0.499E-03 0.767411 0.302E-02 0.024132 0.911E-04 439.7013 + 60 -247.564200 0.483E-03 0.767462 0.292E-02 0.024137 0.882E-04 441.6632 + 61 -247.564347 0.497E-03 0.768202 0.296E-02 0.024165 0.913E-04 449.2694 + 62 -247.564350 0.489E-03 0.768429 0.292E-02 0.024161 0.899E-04 450.4046 + 63 -247.564283 0.490E-03 0.768163 0.293E-02 0.024145 0.900E-04 466.9278 + 68 -247.564438 0.467E-03 0.768945 0.280E-02 0.024177 0.855E-04 468.3417 + 69 -247.564401 0.462E-03 0.768767 0.276E-02 0.024169 0.845E-04 473.5386 + 70 -247.564477 0.461E-03 0.769192 0.276E-02 0.024184 0.846E-04 476.0143 + 71 -247.564497 0.455E-03 0.769164 0.272E-02 0.024191 0.837E-04 482.4418 + 73 -247.564562 0.461E-03 0.769716 0.274E-02 0.024196 0.849E-04 485.6427 + 74 -247.564521 0.456E-03 0.769469 0.271E-02 0.024189 0.840E-04 495.0406 + 75 -247.564588 0.455E-03 0.769855 0.270E-02 0.024201 0.837E-04 496.2554 + 76 -247.564618 0.450E-03 0.770036 0.267E-02 0.024207 0.828E-04 501.0348 + 77 -247.564594 0.445E-03 0.769813 0.265E-02 0.024204 0.817E-04 507.4427 + 78 -247.564548 0.442E-03 0.769583 0.262E-02 0.024195 0.812E-04 512.0899 + 79 -247.564498 0.439E-03 0.769264 0.261E-02 0.024187 0.806E-04 513.9628 + 80 -247.564495 0.433E-03 0.769112 0.258E-02 0.024190 0.796E-04 523.5356 + 82 -247.564513 0.423E-03 0.769220 0.252E-02 0.024192 0.777E-04 528.8891 + 83 -247.564534 0.418E-03 0.769302 0.249E-02 0.024198 0.770E-04 530.4019 + 84 -247.564483 0.416E-03 0.768981 0.248E-02 0.024189 0.766E-04 537.3025 + 86 -247.564315 0.413E-03 0.767792 0.250E-02 0.024166 0.750E-04 542.8233 + 87 -247.564340 0.409E-03 0.767915 0.247E-02 0.024171 0.742E-04 551.1355 + 89 -247.564297 0.401E-03 0.767783 0.242E-02 0.024162 0.729E-04 553.4784 + 90 -247.564280 0.397E-03 0.767681 0.239E-02 0.024159 0.721E-04 555.8079 + 91 -247.564245 0.394E-03 0.767612 0.237E-02 0.024149 0.720E-04 564.7908 + 92 -247.564299 0.394E-03 0.767874 0.236E-02 0.024160 0.720E-04 567.3336 + 93 -247.564283 0.390E-03 0.767818 0.233E-02 0.024156 0.713E-04 569.6458 + 94 -247.564283 0.386E-03 0.767800 0.231E-02 0.024156 0.706E-04 571.9386 + 96 -247.564253 0.378E-03 0.767701 0.226E-02 0.024148 0.693E-04 578.6572 + 97 -247.564241 0.372E-03 0.768057 0.224E-02 0.024133 0.680E-04 585.4454 + 98 -247.564271 0.369E-03 0.768257 0.222E-02 0.024138 0.675E-04 586.8252 + 100 -247.564335 0.365E-03 0.768553 0.219E-02 0.024151 0.668E-04 588.9656 + 101 -247.564392 0.365E-03 0.768874 0.219E-02 0.024161 0.669E-04 590.9456 + 103 -247.564387 0.361E-03 0.768803 0.216E-02 0.024161 0.661E-04 599.4945 + 104 -247.564357 0.359E-03 0.768613 0.214E-02 0.024157 0.657E-04 605.5666 + 105 -247.564377 0.356E-03 0.768690 0.213E-02 0.024161 0.652E-04 614.3995 + 109 -247.564433 0.349E-03 0.769129 0.210E-02 0.024168 0.635E-04 617.6253 + 110 -247.564470 0.348E-03 0.769399 0.210E-02 0.024173 0.631E-04 619.3612 + 111 -247.564449 0.346E-03 0.769279 0.209E-02 0.024169 0.627E-04 623.8476 + 113 -247.564470 0.341E-03 0.769461 0.206E-02 0.024171 0.618E-04 629.6425 + 114 -247.564435 0.340E-03 0.769262 0.205E-02 0.024164 0.616E-04 641.4578 + 117 -247.564508 0.335E-03 0.769713 0.202E-02 0.024176 0.608E-04 643.5248 + 119 -247.564571 0.333E-03 0.770118 0.200E-02 0.024187 0.603E-04 661.6648 + 123 -247.564557 0.324E-03 0.770085 0.197E-02 0.024183 0.582E-04 663.5212 + 124 -247.564519 0.324E-03 0.769895 0.196E-02 0.024175 0.583E-04 668.6775 + 125 -247.564501 0.321E-03 0.769815 0.195E-02 0.024171 0.580E-04 674.8271 + 126 -247.564468 0.321E-03 0.769651 0.194E-02 0.024164 0.579E-04 681.5194 + 127 -247.564465 0.318E-03 0.769641 0.192E-02 0.024163 0.574E-04 684.6719 + 128 -247.564448 0.316E-03 0.769498 0.191E-02 0.024161 0.570E-04 690.7846 + 131 -247.564531 0.313E-03 0.770104 0.191E-02 0.024173 0.561E-04 693.4791 + 132 -247.564546 0.311E-03 0.770257 0.190E-02 0.024174 0.557E-04 695.8422 + 133 -247.564564 0.306E-03 0.770054 0.186E-02 0.024188 0.553E-04 699.9099 + 135 -247.564599 0.304E-03 0.770296 0.185E-02 0.024193 0.548E-04 702.2275 + 137 -247.564585 0.300E-03 0.770192 0.182E-02 0.024191 0.540E-04 710.3705 + 138 -247.564594 0.298E-03 0.770280 0.181E-02 0.024192 0.537E-04 713.1586 + 139 -247.564624 0.297E-03 0.770457 0.181E-02 0.024197 0.535E-04 719.1027 + 141 -247.564708 0.299E-03 0.770764 0.180E-02 0.024217 0.547E-04 721.3383 + 143 -247.564662 0.293E-03 0.770369 0.178E-02 0.024212 0.529E-04 727.7663 + 144 -247.564638 0.292E-03 0.770264 0.177E-02 0.024207 0.528E-04 729.0366 + 145 -247.564671 0.292E-03 0.770548 0.178E-02 0.024211 0.525E-04 731.3863 + 146 -247.564667 0.290E-03 0.770503 0.177E-02 0.024211 0.522E-04 733.3299 + 147 -247.564635 0.290E-03 0.770298 0.177E-02 0.024206 0.520E-04 737.7569 + 148 -247.564638 0.288E-03 0.770295 0.176E-02 0.024206 0.517E-04 739.1804 + 149 -247.564657 0.287E-03 0.770380 0.175E-02 0.024210 0.515E-04 742.6433 + 150 -247.564647 0.285E-03 0.770394 0.174E-02 0.024208 0.512E-04 744.7619 + 152 -247.564627 0.282E-03 0.770251 0.172E-02 0.024205 0.506E-04 752.4221 + 153 -247.564598 0.281E-03 0.770083 0.172E-02 0.024200 0.505E-04 753.5134 + 154 -247.564579 0.281E-03 0.769988 0.170E-02 0.024196 0.510E-04 759.1680 + 155 -247.564572 0.279E-03 0.769957 0.169E-02 0.024194 0.507E-04 765.7080 + 156 -247.564586 0.278E-03 0.770000 0.168E-02 0.024198 0.505E-04 767.2427 + 157 -247.564577 0.276E-03 0.769920 0.167E-02 0.024197 0.502E-04 772.1333 + 159 -247.564615 0.274E-03 0.770107 0.165E-02 0.024204 0.498E-04 775.7270 + 160 -247.564605 0.272E-03 0.770049 0.164E-02 0.024202 0.495E-04 778.8737 + 162 -247.564635 0.276E-03 0.770260 0.167E-02 0.024206 0.500E-04 783.4705 + 163 -247.564660 0.277E-03 0.770352 0.167E-02 0.024213 0.501E-04 785.9689 + 165 -247.564696 0.276E-03 0.770593 0.167E-02 0.024219 0.499E-04 793.9997 + 168 -247.564653 0.273E-03 0.770334 0.165E-02 0.024212 0.492E-04 795.3065 + 169 -247.564620 0.273E-03 0.770118 0.166E-02 0.024206 0.492E-04 801.1223 + 170 -247.564633 0.272E-03 0.770106 0.165E-02 0.024211 0.491E-04 805.3941 + 171 -247.564650 0.271E-03 0.770222 0.164E-02 0.024214 0.489E-04 809.6523 + 172 -247.564647 0.269E-03 0.770200 0.163E-02 0.024213 0.486E-04 811.5886 + 173 -247.564651 0.268E-03 0.770205 0.162E-02 0.024214 0.484E-04 814.5435 + 174 -247.564666 0.257E-03 0.770186 0.158E-02 0.024220 0.462E-04 818.4907 + 175 -247.564693 0.257E-03 0.770409 0.158E-02 0.024223 0.460E-04 821.8838 + 177 -247.564686 0.255E-03 0.770423 0.157E-02 0.024220 0.457E-04 823.1513 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.421629888407403E-002 + ------- + +.. >>>>> [ RES MEM : 4.543186 GB ] [ VIRT MEM : 15.689404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1173.848145 s ] [ CPU TIME: 136182.855008 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.474792 GB ] [ VIRT MEM : 15.596619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1173.888587 s ] [ CPU TIME: 136182.895330 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8457864486343530 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.43098826 +# PT2 -0.13367412 0.00025447 +# rPT2 -0.13051357 0.00024845 +# +# E+PT2 -247.56466238 0.00025447 +# E+rPT2 -247.56150183 0.00024845 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.037616025704914E-003 + E = -247.430988258937 + Variance = 0.770281976744148 +/- 1.567072472030140E-003 + PT norm = 0.155615869640837 +/- 1.464777632309766E-004 + PT2 = -0.133674124407895 +/- 2.544697763554229E-004 + rPT2 = -0.130513568816996 +/- 2.484531603653234E-004 + E+PT2 = -247.564662383345 +/- 2.544697763554229E-004 + E+rPT2 = -247.561501827754 +/- 2.484531603653234E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.871522232626 + Vee = 287.750493632706 + Vecp = 0.000000000000000E+000 + T = 247.168062771141 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1376 -247.62705898 + -0.1503 -247.59902925 + -0.1700 -247.59404377 + -0.2032 -247.59137361 + -0.2503 -247.59000599 + -0.3061 -247.58958741 + -0.3651 -247.58935196 + =========== =================== + +* Number of unique alpha determinants 197909 +* Number of unique beta determinants 197754 + +.. >>>>> [ RES MEM : 3.903324 GB ] [ VIRT MEM : 15.474247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1182.236885 s ] [ CPU TIME: 137147.155854 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.710829846560955 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4309882589 0.004038 0.253E-02 + 1 -247.4419476017 0.004931 0.209E-03 + 2 -247.4422623632 0.005051 0.161E-04 + 3 -247.4423029796 0.005143 0.197E-05 + 4 -247.4423080678 0.005165 0.270E-06 + 5 -247.4423087686 0.005168 0.399E-07 + 6 -247.4423088740 0.005169 0.559E-08 + 7 -247.4423088892 0.005170 0.734E-09 + 8 -247.4423088913 0.005170 0.120E-09 + 9 -247.4423088916 0.005170 0.186E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.551544 GB ] [ VIRT MEM : 19.006538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1238.299080 s ] [ CPU TIME: 143478.481884 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.934311 GB ] [ VIRT MEM : 15.483086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1238.502173 s ] [ CPU TIME: 143497.160172 s ] <<<<< .. + +* Energy of state 1 -247.4423088915862 +* S^2 of state 1 0.5170144423363891E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.919666 GB ] [ VIRT MEM : 15.483086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.006641 s ] [ CPU TIME: 143754.399174 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.984829 GB ] [ VIRT MEM : 15.553501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.823635 s ] [ CPU TIME: 143851.252443 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -247.4423088915862 + +.. >>>>> [ RES MEM : 4.316990 GB ] [ VIRT MEM : 15.903114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1255.679465 s ] [ CPU TIME: 143957.825434 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.317146 GB ] [ VIRT MEM : 15.903114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1255.716384 s ] [ CPU TIME: 143962.549919 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 +* Number of tasks 3399586 +* Number of fragmented tasks 32792 +* Number of threads for PT2 128 +* Memory (Gb) 50.31461475010961 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.572043 0.497E-02 0.764019 0.266E-01 0.022911 0.926E-03 141.8055 + 4 -247.570418 0.376E-02 0.755869 0.198E-01 0.022588 0.714E-03 177.9032 + 5 -247.569273 0.309E-02 0.749424 0.165E-01 0.022385 0.582E-03 210.8233 + 6 -247.568423 0.265E-02 0.744244 0.143E-01 0.022247 0.490E-03 245.2918 + 7 -247.568434 0.222E-02 0.742990 0.120E-01 0.022288 0.414E-03 280.0329 + 8 -247.568566 0.191E-02 0.741829 0.104E-01 0.022373 0.367E-03 316.2760 + 9 -247.568875 0.171E-02 0.744133 0.946E-02 0.022413 0.324E-03 348.9586 + 10 -247.568490 0.157E-02 0.742773 0.857E-02 0.022316 0.302E-03 357.7441 + 11 -247.568578 0.142E-02 0.742766 0.773E-02 0.022338 0.273E-03 372.9234 + 12 -247.568452 0.130E-02 0.741697 0.712E-02 0.022329 0.249E-03 404.3239 + 13 -247.568075 0.125E-02 0.740021 0.676E-02 0.022247 0.243E-03 428.9565 + 14 -247.567610 0.125E-02 0.737404 0.679E-02 0.022160 0.241E-03 458.3756 + 15 -247.567449 0.119E-02 0.736604 0.645E-02 0.022129 0.229E-03 484.2323 + 16 -247.567427 0.111E-02 0.736572 0.602E-02 0.022126 0.214E-03 489.2218 + 17 -247.567151 0.108E-02 0.735313 0.580E-02 0.022065 0.210E-03 506.2681 + 18 -247.567080 0.102E-02 0.734687 0.550E-02 0.022057 0.198E-03 532.1128 + 19 -247.567632 0.110E-02 0.738425 0.627E-02 0.022140 0.203E-03 562.8826 + 20 -247.567543 0.104E-02 0.737873 0.597E-02 0.022125 0.193E-03 592.8435 + 21 -247.567602 0.993E-03 0.738081 0.568E-02 0.022141 0.184E-03 599.1841 + 22 -247.567251 0.101E-02 0.736635 0.560E-02 0.022061 0.193E-03 622.7601 + 23 -247.567777 0.110E-02 0.739164 0.593E-02 0.022171 0.216E-03 633.7808 + 24 -247.567779 0.105E-02 0.739072 0.568E-02 0.022174 0.206E-03 654.6038 + 25 -247.567566 0.103E-02 0.737816 0.559E-02 0.022137 0.201E-03 670.2598 + 26 -247.567503 0.998E-03 0.737592 0.539E-02 0.022121 0.195E-03 675.2261 + 27 -247.567283 0.985E-03 0.736085 0.540E-02 0.022088 0.190E-03 707.2256 + 28 -247.567344 0.951E-03 0.736161 0.520E-02 0.022107 0.184E-03 732.4944 + 29 -247.567252 0.922E-03 0.735585 0.505E-02 0.022089 0.179E-03 758.6419 + 30 -247.567238 0.890E-03 0.735131 0.490E-02 0.022099 0.173E-03 786.3625 + 31 -247.567461 0.890E-03 0.736480 0.493E-02 0.022135 0.171E-03 800.0674 + 32 -247.567287 0.879E-03 0.735747 0.483E-02 0.022095 0.170E-03 830.3458 + 33 -247.567156 0.861E-03 0.734908 0.476E-02 0.022074 0.166E-03 845.6402 + 34 -247.567028 0.845E-03 0.734268 0.467E-02 0.022048 0.163E-03 874.8326 + 35 -247.567155 0.830E-03 0.735157 0.462E-02 0.022065 0.159E-03 887.2715 + 36 -247.567182 0.807E-03 0.735622 0.451E-02 0.022062 0.155E-03 896.9404 + 37 -247.567098 0.790E-03 0.734949 0.444E-02 0.022053 0.151E-03 908.0947 + 38 -247.567000 0.769E-03 0.734384 0.436E-02 0.022039 0.145E-03 918.7940 + 39 -247.567026 0.749E-03 0.734469 0.424E-02 0.022044 0.142E-03 927.8999 + 40 -247.567270 0.770E-03 0.735713 0.432E-02 0.022091 0.146E-03 941.8118 + 41 -247.567192 0.755E-03 0.735182 0.425E-02 0.022080 0.143E-03 966.0325 + 42 -247.566979 0.767E-03 0.733680 0.441E-02 0.022049 0.143E-03 994.5338 + 43 -247.567001 0.750E-03 0.733964 0.432E-02 0.022048 0.139E-03 1021.4311 + 44 -247.566893 0.738E-03 0.733324 0.428E-02 0.022030 0.137E-03 1027.3053 + 45 -247.567028 0.734E-03 0.733870 0.421E-02 0.022061 0.137E-03 1037.9047 + 46 -247.567251 0.752E-03 0.735193 0.433E-02 0.022098 0.139E-03 1043.8221 + 47 -247.567186 0.739E-03 0.734858 0.425E-02 0.022086 0.137E-03 1072.5871 + 48 -247.567054 0.735E-03 0.734040 0.424E-02 0.022066 0.135E-03 1078.2569 + 49 -247.567083 0.718E-03 0.734352 0.413E-02 0.022065 0.132E-03 1084.5598 + 50 -247.567131 0.705E-03 0.734656 0.405E-02 0.022072 0.130E-03 1104.5901 + 51 -247.567053 0.695E-03 0.734197 0.400E-02 0.022059 0.128E-03 1117.7205 + 52 -247.566956 0.688E-03 0.733334 0.402E-02 0.022051 0.125E-03 1128.8104 + 53 -247.567079 0.686E-03 0.734363 0.407E-02 0.022064 0.124E-03 1138.2209 + 54 -247.566992 0.679E-03 0.733805 0.404E-02 0.022050 0.122E-03 1152.1097 + 55 -247.566982 0.668E-03 0.733635 0.398E-02 0.022052 0.120E-03 1163.3134 + 56 -247.567015 0.657E-03 0.733701 0.391E-02 0.022060 0.118E-03 1167.2851 + 57 -247.566954 0.648E-03 0.733273 0.386E-02 0.022052 0.116E-03 1168.9443 + 58 -247.566962 0.637E-03 0.733216 0.380E-02 0.022057 0.115E-03 1189.6800 + 59 -247.567159 0.656E-03 0.734269 0.388E-02 0.022094 0.119E-03 1193.0742 + 60 -247.567083 0.650E-03 0.733734 0.385E-02 0.022083 0.117E-03 1202.1342 + 61 -247.567140 0.642E-03 0.734117 0.381E-02 0.022091 0.116E-03 1206.1537 + 62 -247.567171 0.632E-03 0.734303 0.375E-02 0.022096 0.114E-03 1213.3451 + 63 -247.567270 0.630E-03 0.734702 0.371E-02 0.022118 0.114E-03 1233.9719 + 64 -247.567315 0.621E-03 0.735099 0.367E-02 0.022123 0.112E-03 1243.4616 + 67 -247.567352 0.608E-03 0.734925 0.358E-02 0.022140 0.110E-03 1252.6161 + 68 -247.567274 0.604E-03 0.734527 0.355E-02 0.022124 0.110E-03 1263.5550 + 69 -247.567248 0.596E-03 0.734435 0.350E-02 0.022118 0.108E-03 1274.2608 + 70 -247.567304 0.590E-03 0.734664 0.346E-02 0.022130 0.108E-03 1277.2759 + 71 -247.567268 0.583E-03 0.734448 0.342E-02 0.022124 0.106E-03 1294.2157 + 72 -247.567258 0.575E-03 0.734351 0.337E-02 0.022124 0.105E-03 1296.2182 + 73 -247.567149 0.579E-03 0.733797 0.336E-02 0.022103 0.106E-03 1303.0088 + 74 -247.567105 0.572E-03 0.733563 0.332E-02 0.022094 0.105E-03 1324.4175 + 75 -247.567160 0.567E-03 0.733987 0.331E-02 0.022101 0.104E-03 1329.8439 + 76 -247.567079 0.566E-03 0.733573 0.329E-02 0.022084 0.104E-03 1342.3221 + 77 -247.567091 0.559E-03 0.733710 0.325E-02 0.022084 0.103E-03 1362.8908 + 78 -247.567055 0.552E-03 0.733408 0.322E-02 0.022081 0.101E-03 1370.7686 + 79 -247.567033 0.546E-03 0.733517 0.318E-02 0.022070 0.101E-03 1374.2228 + 80 -247.566946 0.546E-03 0.733033 0.318E-02 0.022054 0.101E-03 1393.4200 + 81 -247.566965 0.539E-03 0.733187 0.314E-02 0.022056 0.994E-04 1399.6522 + 82 -247.566983 0.533E-03 0.733259 0.311E-02 0.022060 0.983E-04 1416.2968 + 84 -247.566938 0.520E-03 0.732940 0.302E-02 0.022054 0.961E-04 1430.8801 + 85 -247.566894 0.515E-03 0.732719 0.299E-02 0.022045 0.954E-04 1440.3642 + 86 -247.566966 0.514E-03 0.733254 0.301E-02 0.022055 0.948E-04 1453.6185 + 87 -247.566995 0.509E-03 0.733468 0.298E-02 0.022058 0.937E-04 1466.5134 + 89 -247.566991 0.498E-03 0.733472 0.291E-02 0.022057 0.917E-04 1474.3408 + 90 -247.566925 0.497E-03 0.733106 0.290E-02 0.022044 0.915E-04 1479.1255 + 91 -247.566982 0.491E-03 0.733525 0.286E-02 0.022053 0.910E-04 1496.3895 + 92 -247.566945 0.487E-03 0.733253 0.284E-02 0.022047 0.902E-04 1506.5891 + 93 -247.566890 0.485E-03 0.732913 0.283E-02 0.022037 0.897E-04 1514.7319 + 94 -247.566835 0.483E-03 0.732632 0.282E-02 0.022027 0.894E-04 1520.2622 + 95 -247.566805 0.479E-03 0.732500 0.279E-02 0.022020 0.887E-04 1524.7253 + 96 -247.566782 0.474E-03 0.732302 0.277E-02 0.022017 0.878E-04 1532.9319 + 97 -247.566787 0.469E-03 0.732264 0.274E-02 0.022020 0.869E-04 1548.0446 + 98 -247.566828 0.466E-03 0.732518 0.272E-02 0.022027 0.863E-04 1553.1106 + 100 -247.566892 0.462E-03 0.732902 0.271E-02 0.022038 0.852E-04 1559.7534 + 101 -247.566924 0.459E-03 0.733119 0.269E-02 0.022042 0.845E-04 1566.8357 + 103 -247.566939 0.450E-03 0.733148 0.264E-02 0.022048 0.829E-04 1580.4501 + 104 -247.566925 0.445E-03 0.733019 0.260E-02 0.022047 0.822E-04 1600.1528 + 105 -247.566948 0.441E-03 0.733130 0.257E-02 0.022051 0.816E-04 1615.9895 + 107 -247.567013 0.436E-03 0.733522 0.254E-02 0.022061 0.805E-04 1622.4831 + 109 -247.566984 0.428E-03 0.733385 0.250E-02 0.022054 0.792E-04 1628.0927 + 110 -247.566910 0.431E-03 0.732920 0.252E-02 0.022043 0.793E-04 1637.9228 + 111 -247.566920 0.427E-03 0.733024 0.250E-02 0.022043 0.786E-04 1646.4370 + 112 -247.566926 0.423E-03 0.733012 0.247E-02 0.022046 0.779E-04 1651.8619 + 113 -247.566874 0.423E-03 0.732711 0.247E-02 0.022037 0.778E-04 1662.7647 + 114 -247.566889 0.419E-03 0.732741 0.245E-02 0.022041 0.772E-04 1678.7881 + 115 -247.566978 0.425E-03 0.733279 0.249E-02 0.022057 0.781E-04 1687.8740 + 118 -247.566971 0.415E-03 0.733243 0.243E-02 0.022055 0.761E-04 1695.3595 + 119 -247.567045 0.416E-03 0.733690 0.244E-02 0.022068 0.758E-04 1697.0411 + 120 -247.567000 0.415E-03 0.733436 0.243E-02 0.022059 0.757E-04 1711.6003 + 121 -247.566992 0.411E-03 0.733445 0.241E-02 0.022056 0.751E-04 1715.2734 + 122 -247.566961 0.409E-03 0.733240 0.240E-02 0.022051 0.746E-04 1725.8273 + 123 -247.566924 0.408E-03 0.733036 0.239E-02 0.022044 0.744E-04 1738.6823 + 124 -247.566919 0.404E-03 0.732999 0.237E-02 0.022044 0.738E-04 1760.1005 + 125 -247.566942 0.402E-03 0.733187 0.236E-02 0.022046 0.732E-04 1766.5238 + 126 -247.566983 0.401E-03 0.733504 0.236E-02 0.022052 0.728E-04 1785.1085 + 127 -247.567027 0.400E-03 0.733703 0.235E-02 0.022061 0.729E-04 1788.4218 + 128 -247.567035 0.397E-03 0.733765 0.233E-02 0.022062 0.723E-04 1798.3784 + 129 -247.567056 0.394E-03 0.733916 0.232E-02 0.022065 0.718E-04 1802.5834 + 131 -247.567014 0.390E-03 0.733680 0.229E-02 0.022057 0.709E-04 1816.0224 + 132 -247.567046 0.388E-03 0.733898 0.228E-02 0.022062 0.705E-04 1817.8039 + 133 -247.567099 0.387E-03 0.734419 0.227E-02 0.022063 0.703E-04 1822.8760 + 134 -247.567102 0.384E-03 0.734472 0.226E-02 0.022063 0.697E-04 1826.0526 + 135 -247.567086 0.382E-03 0.734313 0.225E-02 0.022062 0.692E-04 1830.5585 + 136 -247.567137 0.382E-03 0.734549 0.224E-02 0.022072 0.695E-04 1835.6092 + 137 -247.567102 0.381E-03 0.734343 0.224E-02 0.022066 0.694E-04 1852.9001 + 138 -247.567080 0.379E-03 0.734262 0.222E-02 0.022061 0.690E-04 1860.4110 + 139 -247.567086 0.376E-03 0.734294 0.221E-02 0.022062 0.685E-04 1869.8365 + 140 -247.567089 0.373E-03 0.734250 0.219E-02 0.022064 0.681E-04 1871.9686 + 141 -247.567112 0.372E-03 0.734344 0.218E-02 0.022069 0.678E-04 1876.7768 + 142 -247.567114 0.369E-03 0.734314 0.216E-02 0.022071 0.673E-04 1884.8861 + 143 -247.567120 0.366E-03 0.734435 0.215E-02 0.022069 0.669E-04 1895.7414 + 144 -247.567120 0.364E-03 0.734408 0.213E-02 0.022069 0.664E-04 1899.8373 + 145 -247.567093 0.362E-03 0.734411 0.213E-02 0.022059 0.659E-04 1903.1007 + 146 -247.567088 0.360E-03 0.734379 0.211E-02 0.022059 0.655E-04 1906.0747 + 147 -247.567065 0.358E-03 0.734273 0.210E-02 0.022054 0.652E-04 1919.2901 + 148 -247.567018 0.359E-03 0.733977 0.211E-02 0.022046 0.652E-04 1926.0827 + 149 -247.567016 0.356E-03 0.733945 0.210E-02 0.022046 0.648E-04 1933.3650 + 150 -247.566981 0.356E-03 0.733690 0.210E-02 0.022042 0.645E-04 1940.8720 + 151 -247.566952 0.354E-03 0.733571 0.209E-02 0.022035 0.644E-04 1942.4837 + 152 -247.566966 0.352E-03 0.733698 0.208E-02 0.022036 0.640E-04 1956.1044 + 153 -247.566943 0.351E-03 0.733551 0.207E-02 0.022033 0.637E-04 1965.1650 + 154 -247.566915 0.350E-03 0.733405 0.206E-02 0.022027 0.635E-04 1972.0554 + 155 -247.566878 0.349E-03 0.733194 0.206E-02 0.022021 0.635E-04 1982.5072 + 156 -247.566852 0.348E-03 0.733025 0.205E-02 0.022016 0.632E-04 1989.1883 + 157 -247.566806 0.349E-03 0.732751 0.206E-02 0.022009 0.632E-04 1997.2257 + 158 -247.566801 0.346E-03 0.732770 0.204E-02 0.022006 0.626E-04 1999.6306 + 159 -247.566813 0.344E-03 0.732870 0.203E-02 0.022007 0.622E-04 2009.7168 + 160 -247.566809 0.342E-03 0.732835 0.201E-02 0.022007 0.618E-04 2017.9153 + 161 -247.566757 0.343E-03 0.732546 0.202E-02 0.021997 0.622E-04 2022.4015 + 162 -247.566786 0.342E-03 0.732700 0.202E-02 0.022003 0.620E-04 2028.4108 + 163 -247.566825 0.343E-03 0.732941 0.202E-02 0.022009 0.620E-04 2037.9565 + 164 -247.566842 0.341E-03 0.732968 0.201E-02 0.022014 0.618E-04 2039.6534 + 165 -247.566880 0.341E-03 0.733127 0.200E-02 0.022022 0.620E-04 2055.0607 + 167 -247.566918 0.338E-03 0.733337 0.198E-02 0.022029 0.615E-04 2057.7856 + 168 -247.566912 0.336E-03 0.733275 0.197E-02 0.022029 0.611E-04 2064.5776 + 169 -247.566924 0.334E-03 0.733279 0.196E-02 0.022033 0.609E-04 2074.0944 + 170 -247.566968 0.331E-03 0.733615 0.194E-02 0.022038 0.604E-04 2090.8156 + 171 -247.566952 0.329E-03 0.733517 0.193E-02 0.022035 0.601E-04 2093.6410 + 172 -247.566935 0.328E-03 0.733428 0.192E-02 0.022031 0.599E-04 2106.8151 + 174 -247.566904 0.325E-03 0.733264 0.190E-02 0.022026 0.595E-04 2114.2769 + 175 -247.566898 0.324E-03 0.733272 0.189E-02 0.022024 0.592E-04 2125.7839 + 176 -247.566930 0.323E-03 0.733493 0.189E-02 0.022028 0.590E-04 2127.9830 + 177 -247.566954 0.322E-03 0.733620 0.189E-02 0.022033 0.589E-04 2136.7959 + 179 -247.566994 0.322E-03 0.733865 0.188E-02 0.022039 0.586E-04 2140.3157 + 180 -247.566961 0.322E-03 0.733662 0.188E-02 0.022034 0.586E-04 2141.8888 + 181 -247.566942 0.321E-03 0.733571 0.188E-02 0.022031 0.583E-04 2153.4694 + 182 -247.566978 0.321E-03 0.733803 0.188E-02 0.022036 0.583E-04 2162.9765 + 183 -247.566965 0.319E-03 0.733727 0.187E-02 0.022034 0.580E-04 2164.8886 + 184 -247.566952 0.318E-03 0.733665 0.186E-02 0.022031 0.577E-04 2169.0291 + 186 -247.566946 0.315E-03 0.733613 0.185E-02 0.022030 0.572E-04 2179.0965 + 187 -247.566917 0.315E-03 0.733454 0.184E-02 0.022025 0.572E-04 2180.5665 + 188 -247.566903 0.313E-03 0.733389 0.183E-02 0.022022 0.570E-04 2185.3092 + 189 -247.566917 0.312E-03 0.733494 0.183E-02 0.022024 0.567E-04 2187.9779 + 190 -247.566912 0.309E-03 0.733510 0.181E-02 0.022022 0.562E-04 2196.1162 + 191 -247.566881 0.309E-03 0.733362 0.181E-02 0.022016 0.562E-04 2202.5878 + 192 -247.566839 0.310E-03 0.733117 0.181E-02 0.022008 0.564E-04 2209.6704 + 193 -247.566864 0.310E-03 0.733264 0.181E-02 0.022012 0.563E-04 2210.8381 + 194 -247.566862 0.308E-03 0.733231 0.180E-02 0.022012 0.560E-04 2222.7109 + 195 -247.566834 0.308E-03 0.733035 0.180E-02 0.022008 0.558E-04 2226.3202 + 196 -247.566812 0.307E-03 0.732921 0.180E-02 0.022004 0.557E-04 2227.6470 + 197 -247.566821 0.305E-03 0.733003 0.179E-02 0.022005 0.554E-04 2237.2717 + 198 -247.566814 0.304E-03 0.732984 0.178E-02 0.022003 0.552E-04 2240.7844 + 201 -247.566844 0.303E-03 0.733109 0.176E-02 0.022009 0.554E-04 2249.4988 + 202 -247.566877 0.304E-03 0.733301 0.176E-02 0.022016 0.555E-04 2252.5479 + 203 -247.566861 0.303E-03 0.733168 0.176E-02 0.022013 0.552E-04 2264.1329 + 205 -247.566822 0.302E-03 0.732991 0.175E-02 0.022006 0.552E-04 2266.7852 + 207 -247.566865 0.302E-03 0.733254 0.176E-02 0.022013 0.551E-04 2273.3621 + 208 -247.566846 0.301E-03 0.733179 0.175E-02 0.022009 0.550E-04 2279.7083 + 209 -247.566840 0.300E-03 0.733122 0.174E-02 0.022008 0.547E-04 2283.0083 + 210 -247.566827 0.299E-03 0.733026 0.174E-02 0.022006 0.545E-04 2284.2846 + 211 -247.566839 0.298E-03 0.733154 0.173E-02 0.022007 0.542E-04 2286.7217 + 212 -247.566865 0.297E-03 0.733336 0.173E-02 0.022011 0.541E-04 2290.6607 + 213 -247.566888 0.297E-03 0.733448 0.173E-02 0.022015 0.540E-04 2295.3670 + 214 -247.566878 0.296E-03 0.733363 0.172E-02 0.022014 0.538E-04 2299.1930 + 215 -247.566933 0.299E-03 0.733682 0.174E-02 0.022024 0.545E-04 2306.5925 + 216 -247.566935 0.297E-03 0.733717 0.173E-02 0.022024 0.539E-04 2317.8328 + 218 -247.566893 0.296E-03 0.733444 0.173E-02 0.022016 0.536E-04 2322.4173 + 220 -247.566945 0.296E-03 0.733702 0.172E-02 0.022027 0.537E-04 2325.8064 + 221 -247.566919 0.296E-03 0.733562 0.172E-02 0.022022 0.537E-04 2331.5044 + 223 -247.566900 0.293E-03 0.733441 0.171E-02 0.022019 0.533E-04 2337.9141 + 224 -247.566885 0.293E-03 0.733350 0.170E-02 0.022016 0.531E-04 2339.1695 + 225 -247.566892 0.291E-03 0.733445 0.170E-02 0.022016 0.529E-04 2340.4178 + 226 -247.566909 0.290E-03 0.733543 0.170E-02 0.022019 0.527E-04 2342.1914 + 227 -247.566890 0.290E-03 0.733434 0.169E-02 0.022016 0.526E-04 2347.1801 + 228 -247.566869 0.289E-03 0.733316 0.169E-02 0.022012 0.525E-04 2351.1461 + 229 -247.566838 0.290E-03 0.733095 0.169E-02 0.022008 0.524E-04 2356.3718 + 230 -247.566867 0.287E-03 0.733270 0.168E-02 0.022013 0.520E-04 2359.2032 + 231 -247.566861 0.285E-03 0.733253 0.167E-02 0.022012 0.518E-04 2362.8542 + 232 -247.566874 0.284E-03 0.733350 0.166E-02 0.022013 0.516E-04 2369.4893 + 234 -247.566865 0.282E-03 0.733284 0.165E-02 0.022012 0.512E-04 2374.7596 + 236 -247.566860 0.280E-03 0.733293 0.164E-02 0.022010 0.508E-04 2379.3384 + 239 -247.566855 0.278E-03 0.733201 0.163E-02 0.022011 0.506E-04 2382.1252 + 240 -247.566843 0.277E-03 0.733182 0.162E-02 0.022008 0.505E-04 2385.8303 + 242 -247.566840 0.274E-03 0.733168 0.160E-02 0.022007 0.498E-04 2393.7130 + 244 -247.566849 0.272E-03 0.733303 0.159E-02 0.022007 0.494E-04 2395.2645 + 245 -247.566871 0.271E-03 0.733428 0.159E-02 0.022011 0.493E-04 2400.1172 + 247 -247.566876 0.270E-03 0.733446 0.158E-02 0.022012 0.490E-04 2404.7543 + 248 -247.566878 0.269E-03 0.733459 0.157E-02 0.022012 0.488E-04 2417.0654 + 252 -247.566854 0.267E-03 0.733225 0.156E-02 0.022010 0.486E-04 2420.3131 + 254 -247.566807 0.267E-03 0.732897 0.156E-02 0.022004 0.485E-04 2424.2570 + 255 -247.566799 0.266E-03 0.732838 0.156E-02 0.022003 0.483E-04 2426.9125 + 256 -247.566790 0.265E-03 0.732819 0.155E-02 0.022000 0.482E-04 2430.1889 + 257 -247.566793 0.264E-03 0.732906 0.155E-02 0.021999 0.480E-04 2436.2215 + 258 -247.566838 0.261E-03 0.733233 0.153E-02 0.022005 0.474E-04 2441.6656 + 259 -247.566840 0.260E-03 0.733246 0.152E-02 0.022006 0.472E-04 2443.0412 + 260 -247.566822 0.260E-03 0.733117 0.152E-02 0.022003 0.471E-04 2447.0955 + 263 -247.566826 0.257E-03 0.733165 0.151E-02 0.022003 0.466E-04 2455.8551 + 264 -247.566814 0.256E-03 0.733093 0.151E-02 0.022001 0.465E-04 2459.0856 + 266 -247.566761 0.257E-03 0.732825 0.151E-02 0.021991 0.467E-04 2463.4823 + 267 -247.566759 0.256E-03 0.732817 0.150E-02 0.021991 0.465E-04 2465.3992 + 268 -247.566771 0.256E-03 0.732871 0.150E-02 0.021993 0.464E-04 2474.5031 + 270 -247.566784 0.254E-03 0.732967 0.149E-02 0.021995 0.461E-04 2477.3508 + 271 -247.566771 0.253E-03 0.732890 0.148E-02 0.021993 0.460E-04 2480.0170 + 272 -247.566769 0.252E-03 0.732865 0.148E-02 0.021993 0.458E-04 2484.2336 + 273 -247.566755 0.252E-03 0.732789 0.147E-02 0.021990 0.458E-04 2485.7378 + 275 -247.566733 0.251E-03 0.732647 0.147E-02 0.021987 0.455E-04 2493.5122 + 277 -247.566730 0.249E-03 0.732656 0.146E-02 0.021985 0.452E-04 2495.2060 + 278 -247.566735 0.248E-03 0.732683 0.145E-02 0.021987 0.451E-04 2501.1842 + 280 -247.566709 0.247E-03 0.732539 0.145E-02 0.021982 0.449E-04 2502.9152 + 281 -247.566708 0.246E-03 0.732513 0.144E-02 0.021982 0.447E-04 2504.2628 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.198192053966155E-002 + ------- + +.. >>>>> [ RES MEM : 5.320248 GB ] [ VIRT MEM : 16.578690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3772.586591 s ] [ CPU TIME: 464182.886679 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.281120 GB ] [ VIRT MEM : 16.535721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3772.654188 s ] [ CPU TIME: 464191.538918 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8566018739190517 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.44230889 +# PT2 -0.12439882 0.00024599 +# rPT2 -0.12172311 0.00024070 +# +# E+PT2 -247.56670771 0.00024599 +# E+rPT2 -247.56403200 0.00024070 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.170144423363891E-003 + E = -247.442308891586 + Variance = 0.732513155663686 +/- 1.440310461517417E-003 + PT norm = 0.148263011367170 +/- 1.508634633565235E-004 + PT2 = -0.124398819418165 +/- 2.459875187722922E-004 + rPT2 = -0.121723111650034 +/- 2.406965464148304E-004 + E+PT2 = -247.566707711004 +/- 2.459875187722922E-004 + E+rPT2 = -247.564032003236 +/- 2.406965464148304E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.878599069585 + Vee = 287.723315345162 + Vecp = 0.000000000000000E+000 + T = 247.190997262996 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1305 -247.59906782 + -0.1376 -247.61055459 + -0.1503 -247.60141863 + -0.1700 -247.59653477 + -0.2032 -247.59317445 + -0.2503 -247.59128911 + -0.3061 -247.59053755 + =========== =================== + +* Number of unique alpha determinants 313041 +* Number of unique beta determinants 313101 + +.. >>>>> [ RES MEM : 5.067673 GB ] [ VIRT MEM : 17.052574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3793.838381 s ] [ CPU TIME: 466515.987913 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.987340055406094 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4423088916 0.005170 0.222E-02 + 1 -247.4525690607 0.005920 0.110E-03 + 2 -247.4527543012 0.005897 0.870E-05 + 3 -247.4527814257 0.005966 0.155E-05 + 4 -247.4527855814 0.005989 0.249E-06 + 5 -247.4527862882 0.005990 0.447E-07 + 6 -247.4527864178 0.005989 0.102E-07 + 7 -247.4527864472 0.005990 0.214E-08 + 8 -247.4527864540 0.005991 0.464E-09 + 9 -247.4527864553 0.005992 0.818E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.629219 GB ] [ VIRT MEM : 24.440037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3940.731405 s ] [ CPU TIME: 482445.634895 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.394798 GB ] [ VIRT MEM : 17.393147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3941.178922 s ] [ CPU TIME: 482457.602407 s ] <<<<< .. + +* Energy of state 1 -247.4527864553410 +* S^2 of state 1 0.5991854739950116E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.950584 GB ] [ VIRT MEM : 16.921028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3967.854861 s ] [ CPU TIME: 482803.768244 s ] <<<<< .. + +* Number of generators 5242870 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.092934 GB ] [ VIRT MEM : 16.989956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3969.503269 s ] [ CPU TIME: 482947.603300 s ] <<<<< .. + +* Number of selectors 5242870 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -247.4527864553410 + +.. >>>>> [ RES MEM : 5.874207 GB ] [ VIRT MEM : 17.837456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3971.309220 s ] [ CPU TIME: 483167.114844 s ] <<<<< .. + +* Number of generators 5242870 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.913208 GB ] [ VIRT MEM : 17.880428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3971.385013 s ] [ CPU TIME: 483170.241096 s ] <<<<< .. + +* Number of selectors 5242870 +* pt2_n_tasks_max 525 +* Number of tasks 6505357 +* Number of fragmented tasks 33675 +* Number of threads for PT2 128 +* Memory (Gb) 65.75576915927232 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.563341 0.839E-03 0.667196 0.615E-02 0.019080 0.180E-03 402.9543 + 4 -247.564640 0.159E-02 0.671668 0.674E-02 0.019385 0.365E-03 504.4336 + 5 -247.564103 0.133E-02 0.669752 0.549E-02 0.019241 0.316E-03 611.4638 + 6 -247.564772 0.128E-02 0.673981 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0.019949 0.408E-04 7296.8770 + 378 -247.568203 0.234E-03 0.693436 0.144E-02 0.019951 0.406E-04 7320.9608 + 380 -247.568241 0.235E-03 0.693665 0.145E-02 0.019958 0.408E-04 7326.7271 + 382 -247.568230 0.235E-03 0.693598 0.144E-02 0.019956 0.407E-04 7340.5178 + 383 -247.568245 0.235E-03 0.693688 0.144E-02 0.019959 0.407E-04 7350.6108 + 384 -247.568258 0.234E-03 0.693760 0.144E-02 0.019961 0.407E-04 7355.9954 + 385 -247.568243 0.234E-03 0.693669 0.144E-02 0.019959 0.407E-04 7360.9697 + 386 -247.568242 0.234E-03 0.693681 0.144E-02 0.019958 0.406E-04 7375.9101 + 387 -247.568232 0.233E-03 0.693579 0.144E-02 0.019957 0.405E-04 7380.1163 + 388 -247.568238 0.233E-03 0.693618 0.143E-02 0.019958 0.404E-04 7385.2051 + 389 -247.568234 0.232E-03 0.693595 0.143E-02 0.019958 0.403E-04 7394.5011 + 390 -247.568237 0.232E-03 0.693590 0.143E-02 0.019959 0.402E-04 7398.5586 + 392 -247.568247 0.231E-03 0.693644 0.142E-02 0.019961 0.400E-04 7409.9969 + 393 -247.568226 0.231E-03 0.693511 0.142E-02 0.019957 0.401E-04 7420.9425 + 394 -247.568226 0.231E-03 0.693550 0.142E-02 0.019956 0.400E-04 7423.9850 + 395 -247.568223 0.230E-03 0.693532 0.142E-02 0.019956 0.399E-04 7425.3505 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.995579516547800E-002 + ------- + +.. >>>>> [ RES MEM : 7.116894 GB ] [ VIRT MEM : 18.611588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11420.272448 s ] [ CPU TIME: 1431741.704056 s ] <<<<< .. + +* Number of generators 5242870 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.195011 GB ] [ VIRT MEM : 18.697533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11420.390045 s ] [ CPU TIME: 1431741.821508 s ] <<<<< .. + +* Number of selectors 5242870 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8669709649959283 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.45278646 +# PT2 -0.11543704 0.00022996 +# rPT2 -0.11317847 0.00022546 +# +# E+PT2 -247.56822349 0.00022996 +# E+rPT2 -247.56596493 0.00022546 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.991854739950116E-003 + E = -247.452786455341 + Variance = 0.693531526756912 +/- 1.417040702123255E-003 + PT norm = 0.141264982092088 +/- 1.411318783061765E-004 + PT2 = -0.115437038110766 +/- 2.299552082999883E-004 + rPT2 = -0.113178471712137 +/- 2.254560534779650E-004 + E+PT2 = -247.568223493452 +/- 2.299552082999883E-004 + E+rPT2 = -247.565964927053 +/- 2.254560534779650E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.890766492896 + Vee = 287.702392439002 + Vecp = 0.000000000000000E+000 + T = 247.213610028711 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1217 -247.59156757 + -0.1305 -247.59521062 + -0.1376 -247.60283501 + -0.1503 -247.59987663 + -0.1700 -247.59684218 + -0.2032 -247.59393171 + -0.2503 -247.59200998 + =========== =================== + +* Number of unique alpha determinants 503798 +* Number of unique beta determinants 504061 + +.. >>>>> [ RES MEM : 7.832943 GB ] [ VIRT MEM : 20.426102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11488.749085 s ] [ CPU TIME: 1439266.698488 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.33342649787664 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4527864553 0.005992 0.223E-02 + 1 -247.4635386575 0.006520 0.110E-03 + 2 -247.4637134092 0.006544 0.920E-05 + 3 -247.4637384414 0.006626 0.146E-05 + 4 -247.4637421968 0.006654 0.208E-06 + 5 -247.4637427546 0.006652 0.348E-07 + 6 -247.4637428448 0.006647 0.586E-08 + 7 -247.4637428617 0.006645 0.113E-08 + 8 -247.4637428648 0.006643 0.205E-09 + 9 -247.4637428655 0.006642 0.392E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.207481 GB ] [ VIRT MEM : 34.409393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11973.781239 s ] [ CPU TIME: 1492319.078902 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.660549 GB ] [ VIRT MEM : 20.229687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11974.665970 s ] [ CPU TIME: 1492325.929555 s ] <<<<< .. + +* Energy of state 1 -247.4637428654699 +* S^2 of state 1 0.6642141097523719E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.650497 GB ] [ VIRT MEM : 20.229687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12025.288399 s ] [ CPU TIME: 1492873.902469 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.364044 GB ] [ VIRT MEM : 19.125755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12028.799843 s ] [ CPU TIME: 1493101.564138 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.4637428654699 + +.. >>>>> [ RES MEM : 9.021164 GB ] [ VIRT MEM : 20.887321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12034.407135 s ] [ CPU TIME: 1493700.760963 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 9.021164 GB ] [ VIRT MEM : 20.887321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12034.647660 s ] [ CPU TIME: 1493701.001328 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 +* Number of tasks 12342708 +* Number of fragmented tasks 34272 +* Number of threads for PT2 128 +* Memory (Gb) 66.35032825227827 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.574371 0.329E-02 0.680992 0.221E-01 0.018654 0.568E-03 823.5369 + 4 -247.574287 0.219E-02 0.678145 0.150E-01 0.018716 0.385E-03 1019.4376 + 5 -247.572263 0.272E-02 0.663705 0.192E-01 0.018429 0.423E-03 1218.0073 + 6 -247.571161 0.248E-02 0.657378 0.168E-01 0.018233 0.398E-03 1414.2089 + 7 -247.570918 0.208E-02 0.655154 0.142E-01 0.018213 0.331E-03 1594.4194 + 8 -247.570883 0.179E-02 0.655658 0.123E-01 0.018189 0.286E-03 1787.4165 + 9 -247.569937 0.185E-02 0.649497 0.125E-01 0.018036 0.297E-03 1982.3734 + 10 -247.570379 0.171E-02 0.651685 0.114E-01 0.018123 0.279E-03 2060.5641 + 11 -247.571523 0.194E-02 0.658785 0.126E-01 0.018307 0.315E-03 2159.2342 + 12 -247.571154 0.181E-02 0.656494 0.117E-01 0.018242 0.294E-03 2326.4743 + 13 -247.570548 0.177E-02 0.652853 0.114E-01 0.018140 0.290E-03 2440.2065 + 14 -247.570338 0.165E-02 0.651389 0.106E-01 0.018109 0.270E-03 2605.1873 + 15 -247.570222 0.153E-02 0.650414 0.990E-02 0.018094 0.250E-03 2757.2793 + 16 -247.570445 0.145E-02 0.651301 0.929E-02 0.018143 0.239E-03 2762.7861 + 17 -247.570152 0.139E-02 0.649687 0.887E-02 0.018091 0.231E-03 2840.9120 + 18 -247.570081 0.131E-02 0.649272 0.837E-02 0.018079 0.217E-03 2981.5456 + 19 -247.569717 0.129E-02 0.647632 0.804E-02 0.018002 0.219E-03 3152.6330 + 20 -247.569656 0.122E-02 0.647641 0.762E-02 0.017981 0.209E-03 3334.7904 + 21 -247.569642 0.116E-02 0.647489 0.725E-02 0.017978 0.199E-03 3361.0910 + 22 -247.569605 0.111E-02 0.648163 0.694E-02 0.017950 0.191E-03 3469.7804 + 23 -247.569336 0.109E-02 0.646731 0.678E-02 0.017900 0.190E-03 3542.8215 + 24 -247.569260 0.105E-02 0.646085 0.652E-02 0.017892 0.182E-03 3673.7853 + 25 -247.569209 0.101E-02 0.646119 0.627E-02 0.017874 0.175E-03 3744.6536 + 26 -247.569278 0.970E-03 0.647060 0.609E-02 0.017870 0.168E-03 3773.6876 + 27 -247.569317 0.933E-03 0.647113 0.586E-02 0.017883 0.162E-03 3934.8315 + 28 -247.569075 0.932E-03 0.645914 0.577E-02 0.017836 0.163E-03 4087.6883 + 29 -247.569100 0.899E-03 0.645689 0.557E-02 0.017851 0.158E-03 4252.1343 + 30 -247.568851 0.904E-03 0.644234 0.558E-02 0.017805 0.159E-03 4397.8957 + 31 -247.568991 0.885E-03 0.645393 0.552E-02 0.017822 0.155E-03 4456.9563 + 32 -247.569134 0.871E-03 0.646422 0.545E-02 0.017841 0.151E-03 4617.4813 + 33 -247.569229 0.849E-03 0.646872 0.530E-02 0.017859 0.148E-03 4704.0665 + 34 -247.569575 0.895E-03 0.649124 0.562E-02 0.017912 0.153E-03 4864.3572 + 35 -247.569606 0.868E-03 0.649291 0.545E-02 0.017917 0.148E-03 4918.8790 + 36 -247.569732 0.853E-03 0.650340 0.540E-02 0.017930 0.145E-03 5018.5166 + 37 -247.569746 0.829E-03 0.650294 0.525E-02 0.017934 0.141E-03 5072.3272 + 38 -247.569739 0.807E-03 0.650336 0.511E-02 0.017930 0.137E-03 5112.8661 + 39 -247.569724 0.787E-03 0.649964 0.501E-02 0.017937 0.134E-03 5179.7965 + 40 -247.569834 0.775E-03 0.650557 0.492E-02 0.017957 0.132E-03 5252.0901 + 41 -247.569837 0.755E-03 0.650564 0.480E-02 0.017957 0.129E-03 5390.0496 + 42 -247.569679 0.754E-03 0.649418 0.482E-02 0.017935 0.127E-03 5533.2496 + 43 -247.569541 0.749E-03 0.648598 0.478E-02 0.017912 0.127E-03 5676.2850 + 44 -247.569514 0.732E-03 0.648755 0.467E-02 0.017899 0.124E-03 5703.6952 + 45 -247.569398 0.724E-03 0.648078 0.459E-02 0.017879 0.123E-03 5772.6273 + 46 -247.569459 0.711E-03 0.648628 0.453E-02 0.017885 0.121E-03 5794.6533 + 47 -247.569453 0.695E-03 0.648439 0.443E-02 0.017888 0.118E-03 5931.7970 + 48 -247.569548 0.687E-03 0.649008 0.438E-02 0.017903 0.117E-03 5994.9925 + 49 -247.569708 0.689E-03 0.649983 0.436E-02 0.017930 0.118E-03 6060.0010 + 50 -247.569727 0.675E-03 0.650097 0.427E-02 0.017933 0.115E-03 6169.8868 + 51 -247.569843 0.672E-03 0.650811 0.425E-02 0.017953 0.115E-03 6233.9796 + 52 -247.569680 0.679E-03 0.649988 0.425E-02 0.017922 0.117E-03 6282.0709 + 53 -247.569662 0.666E-03 0.649799 0.417E-02 0.017920 0.115E-03 6305.8967 + 54 -247.569736 0.658E-03 0.649958 0.410E-02 0.017942 0.114E-03 6402.1462 + 55 -247.569659 0.647E-03 0.649593 0.401E-02 0.017925 0.113E-03 6451.5047 + 56 -247.569689 0.636E-03 0.650118 0.397E-02 0.017921 0.111E-03 6491.5932 + 58 -247.569527 0.633E-03 0.648955 0.397E-02 0.017898 0.110E-03 6585.0902 + 59 -247.569534 0.623E-03 0.649084 0.390E-02 0.017897 0.108E-03 6591.9708 + 60 -247.569649 0.623E-03 0.649874 0.392E-02 0.017914 0.108E-03 6623.1303 + 61 -247.569743 0.620E-03 0.650587 0.392E-02 0.017926 0.107E-03 6659.0250 + 62 -247.569710 0.610E-03 0.650273 0.387E-02 0.017923 0.105E-03 6702.0929 + 63 -247.569837 0.614E-03 0.651157 0.391E-02 0.017941 0.105E-03 6794.4097 + 64 -247.569864 0.605E-03 0.651287 0.385E-02 0.017946 0.103E-03 6807.5045 + 65 -247.569795 0.600E-03 0.651085 0.382E-02 0.017929 0.102E-03 6833.4653 + 66 -247.569964 0.614E-03 0.652054 0.388E-02 0.017959 0.105E-03 6841.4516 + 67 -247.570074 0.615E-03 0.652823 0.390E-02 0.017974 0.105E-03 6901.4974 + 68 -247.570123 0.608E-03 0.653113 0.385E-02 0.017983 0.104E-03 6964.0027 + 69 -247.570071 0.601E-03 0.652917 0.380E-02 0.017970 0.103E-03 7019.6921 + 70 -247.569992 0.598E-03 0.652438 0.378E-02 0.017957 0.102E-03 7037.3189 + 71 -247.569997 0.589E-03 0.652527 0.373E-02 0.017956 0.101E-03 7138.1287 + 72 -247.570056 0.584E-03 0.652926 0.369E-02 0.017965 0.998E-04 7152.7678 + 73 -247.570033 0.577E-03 0.652534 0.366E-02 0.017970 0.984E-04 7205.0217 + 74 -247.570077 0.571E-03 0.652704 0.362E-02 0.017979 0.976E-04 7308.0370 + 75 -247.570098 0.564E-03 0.652826 0.357E-02 0.017983 0.963E-04 7335.1410 + 76 -247.570003 0.564E-03 0.652256 0.357E-02 0.017966 0.965E-04 7383.7133 + 77 -247.569917 0.564E-03 0.651639 0.357E-02 0.017954 0.960E-04 7460.6102 + 78 -247.569875 0.558E-03 0.651394 0.354E-02 0.017946 0.951E-04 7531.4535 + 79 -247.569812 0.554E-03 0.651127 0.350E-02 0.017932 0.949E-04 7550.2946 + 80 -247.569786 0.548E-03 0.650985 0.346E-02 0.017927 0.939E-04 7647.8775 + 81 -247.569802 0.541E-03 0.651064 0.342E-02 0.017930 0.927E-04 7679.0556 + 82 -247.569781 0.535E-03 0.650966 0.338E-02 0.017925 0.917E-04 7715.3061 + 83 -247.569755 0.526E-03 0.650823 0.331E-02 0.017920 0.907E-04 7739.4976 + 84 -247.569714 0.522E-03 0.650565 0.328E-02 0.017913 0.899E-04 7803.2704 + 85 -247.569737 0.516E-03 0.650863 0.326E-02 0.017913 0.888E-04 7830.9175 + 86 -247.569763 0.511E-03 0.651043 0.322E-02 0.017916 0.878E-04 7902.6811 + 87 -247.569840 0.511E-03 0.651410 0.321E-02 0.017931 0.881E-04 7978.6523 + 88 -247.569795 0.507E-03 0.651105 0.318E-02 0.017925 0.873E-04 7985.4331 + 89 -247.569748 0.503E-03 0.650842 0.316E-02 0.017916 0.868E-04 8033.4814 + 90 -247.569729 0.498E-03 0.650681 0.313E-02 0.017914 0.858E-04 8051.1023 + 91 -247.569683 0.495E-03 0.650399 0.311E-02 0.017906 0.852E-04 8154.9620 + 92 -247.569699 0.489E-03 0.650518 0.308E-02 0.017909 0.843E-04 8196.8017 + 93 -247.569649 0.482E-03 0.650041 0.302E-02 0.017905 0.830E-04 8233.6094 + 94 -247.569631 0.477E-03 0.649913 0.299E-02 0.017903 0.821E-04 8249.3077 + 95 -247.569619 0.472E-03 0.649855 0.296E-02 0.017900 0.813E-04 8272.5354 + 96 -247.569666 0.470E-03 0.650069 0.294E-02 0.017910 0.810E-04 8313.6157 + 97 -247.569663 0.465E-03 0.649986 0.291E-02 0.017912 0.801E-04 8372.3575 + 98 -247.569665 0.460E-03 0.649944 0.288E-02 0.017913 0.793E-04 8401.0413 + 99 -247.569675 0.455E-03 0.650039 0.285E-02 0.017914 0.785E-04 8404.0210 + 100 -247.569689 0.451E-03 0.650138 0.282E-02 0.017916 0.778E-04 8447.7895 + 101 -247.569699 0.447E-03 0.650165 0.280E-02 0.017918 0.770E-04 8459.5057 + 102 -247.569628 0.447E-03 0.649758 0.280E-02 0.017906 0.771E-04 8471.7686 + 103 -247.569642 0.443E-03 0.649918 0.278E-02 0.017906 0.764E-04 8540.9178 + 104 -247.569699 0.442E-03 0.650192 0.276E-02 0.017919 0.766E-04 8629.8284 + 105 -247.569747 0.441E-03 0.650516 0.276E-02 0.017925 0.762E-04 8715.1337 + 106 -247.569765 0.437E-03 0.650642 0.273E-02 0.017928 0.755E-04 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-247.569460 0.249E-03 0.649385 0.153E-02 0.017858 0.428E-04 14314.2085 + 362 -247.569465 0.248E-03 0.649425 0.153E-02 0.017858 0.427E-04 14320.5420 + 363 -247.569473 0.248E-03 0.649466 0.153E-02 0.017860 0.426E-04 14342.4387 + 364 -247.569466 0.247E-03 0.649421 0.152E-02 0.017858 0.425E-04 14359.8052 + 365 -247.569482 0.247E-03 0.649524 0.152E-02 0.017861 0.424E-04 14370.8547 + 367 -247.569503 0.247E-03 0.649647 0.152E-02 0.017865 0.425E-04 14382.1338 + 368 -247.569495 0.247E-03 0.649594 0.152E-02 0.017864 0.424E-04 14389.0738 + 369 -247.569481 0.246E-03 0.649527 0.152E-02 0.017861 0.424E-04 14392.0056 + 370 -247.569475 0.246E-03 0.649471 0.151E-02 0.017860 0.423E-04 14418.4286 + 371 -247.569473 0.245E-03 0.649493 0.151E-02 0.017859 0.422E-04 14437.7993 + 372 -247.569465 0.245E-03 0.649435 0.151E-02 0.017858 0.421E-04 14463.2606 + 373 -247.569455 0.244E-03 0.649374 0.150E-02 0.017856 0.420E-04 14470.9281 + 374 -247.569444 0.244E-03 0.649307 0.150E-02 0.017854 0.419E-04 14490.4245 + 376 -247.569447 0.243E-03 0.649324 0.149E-02 0.017855 0.417E-04 14507.3924 + 377 -247.569443 0.242E-03 0.649337 0.149E-02 0.017853 0.416E-04 14518.8052 + 378 -247.569429 0.241E-03 0.649269 0.148E-02 0.017851 0.414E-04 14542.8332 + 379 -247.569421 0.240E-03 0.649223 0.148E-02 0.017849 0.413E-04 14561.1058 + 380 -247.569432 0.240E-03 0.649303 0.148E-02 0.017851 0.413E-04 14577.0761 + 381 -247.569428 0.239E-03 0.649262 0.147E-02 0.017850 0.412E-04 14582.1190 + 382 -247.569416 0.239E-03 0.649195 0.147E-02 0.017848 0.411E-04 14592.7067 + 383 -247.569438 0.239E-03 0.649316 0.147E-02 0.017852 0.412E-04 14613.7689 + 384 -247.569431 0.239E-03 0.649299 0.147E-02 0.017850 0.411E-04 14631.9730 + 385 -247.569436 0.238E-03 0.649319 0.146E-02 0.017851 0.410E-04 14642.0248 + 386 -247.569449 0.238E-03 0.649397 0.146E-02 0.017853 0.410E-04 14669.6229 + 387 -247.569458 0.238E-03 0.649487 0.146E-02 0.017854 0.409E-04 14684.6997 + 388 -247.569463 0.237E-03 0.649500 0.146E-02 0.017855 0.408E-04 14693.2664 + 389 -247.569465 0.236E-03 0.649526 0.145E-02 0.017855 0.407E-04 14718.5377 + 390 -247.569487 0.237E-03 0.649654 0.146E-02 0.017859 0.407E-04 14735.3396 + 392 -247.569481 0.236E-03 0.649625 0.145E-02 0.017858 0.405E-04 14740.1402 + 393 -247.569479 0.235E-03 0.649613 0.144E-02 0.017857 0.405E-04 14771.8191 + 394 -247.569477 0.234E-03 0.649592 0.144E-02 0.017857 0.403E-04 14784.1374 + 395 -247.569492 0.234E-03 0.649708 0.144E-02 0.017859 0.403E-04 14788.5436 + 396 -247.569486 0.234E-03 0.649679 0.144E-02 0.017858 0.402E-04 14798.8929 + 397 -247.569482 0.233E-03 0.649650 0.144E-02 0.017857 0.401E-04 14818.4639 + 398 -247.569479 0.233E-03 0.649624 0.143E-02 0.017857 0.400E-04 14838.9874 + 401 -247.569465 0.232E-03 0.649565 0.142E-02 0.017854 0.398E-04 14865.1197 + 402 -247.569458 0.231E-03 0.649519 0.142E-02 0.017853 0.397E-04 14878.0179 + 403 -247.569471 0.231E-03 0.649594 0.142E-02 0.017856 0.397E-04 14893.0968 + 404 -247.569470 0.230E-03 0.649611 0.142E-02 0.017855 0.396E-04 14910.8166 + 405 -247.569493 0.230E-03 0.649775 0.141E-02 0.017858 0.396E-04 14929.5303 + 406 -247.569476 0.230E-03 0.649649 0.141E-02 0.017856 0.395E-04 14936.7588 + 407 -247.569498 0.230E-03 0.649817 0.142E-02 0.017859 0.396E-04 14960.7653 + 409 -247.569497 0.229E-03 0.649831 0.142E-02 0.017858 0.394E-04 14971.6996 + 410 -247.569488 0.229E-03 0.649778 0.141E-02 0.017856 0.393E-04 14985.4580 + 411 -247.569499 0.229E-03 0.649866 0.141E-02 0.017858 0.392E-04 14990.2308 + 412 -247.569510 0.229E-03 0.649956 0.141E-02 0.017859 0.392E-04 15013.4970 + 413 -247.569531 0.229E-03 0.650069 0.141E-02 0.017863 0.393E-04 15021.1454 + 414 -247.569534 0.228E-03 0.650081 0.141E-02 0.017864 0.392E-04 15035.3054 + 415 -247.569527 0.228E-03 0.650023 0.141E-02 0.017863 0.391E-04 15040.2881 + 417 -247.569542 0.227E-03 0.650105 0.141E-02 0.017865 0.390E-04 15063.6648 + 418 -247.569537 0.227E-03 0.650075 0.140E-02 0.017865 0.389E-04 15080.5640 + 420 -247.569509 0.227E-03 0.649917 0.140E-02 0.017860 0.389E-04 15092.7625 + 421 -247.569497 0.227E-03 0.649842 0.140E-02 0.017858 0.388E-04 15121.8553 + 422 -247.569497 0.226E-03 0.649858 0.140E-02 0.017857 0.387E-04 15134.4228 + 423 -247.569499 0.226E-03 0.649894 0.139E-02 0.017857 0.387E-04 15159.1106 + 424 -247.569525 0.227E-03 0.650048 0.140E-02 0.017862 0.388E-04 15168.4987 + 425 -247.569518 0.226E-03 0.649994 0.140E-02 0.017861 0.387E-04 15178.7765 + 426 -247.569535 0.226E-03 0.650091 0.140E-02 0.017864 0.388E-04 15183.1531 + 427 -247.569548 0.226E-03 0.650204 0.140E-02 0.017865 0.387E-04 15186.6166 + 428 -247.569575 0.227E-03 0.650337 0.140E-02 0.017870 0.390E-04 15212.8613 + 429 -247.569578 0.225E-03 0.650332 0.139E-02 0.017872 0.387E-04 15220.4402 + 430 -247.569569 0.225E-03 0.650287 0.139E-02 0.017870 0.387E-04 15230.5913 + 431 -247.569549 0.225E-03 0.650175 0.139E-02 0.017866 0.388E-04 15234.0437 + 432 -247.569554 0.225E-03 0.650187 0.138E-02 0.017868 0.387E-04 15271.0648 + 433 -247.569558 0.225E-03 0.650182 0.138E-02 0.017869 0.386E-04 15284.3385 + 437 -247.569539 0.223E-03 0.650099 0.138E-02 0.017865 0.384E-04 15313.4704 + 438 -247.569536 0.223E-03 0.650083 0.137E-02 0.017865 0.384E-04 15325.4086 + 439 -247.569518 0.223E-03 0.649961 0.137E-02 0.017862 0.384E-04 15329.8460 + 440 -247.569528 0.223E-03 0.650002 0.137E-02 0.017864 0.383E-04 15339.8911 + 441 -247.569515 0.223E-03 0.649913 0.137E-02 0.017862 0.383E-04 15366.5892 + 442 -247.569526 0.223E-03 0.649981 0.137E-02 0.017864 0.383E-04 15379.3377 + 444 -247.569552 0.222E-03 0.650141 0.137E-02 0.017868 0.382E-04 15388.3838 + 445 -247.569553 0.222E-03 0.650146 0.137E-02 0.017869 0.381E-04 15413.6829 + 446 -247.569558 0.221E-03 0.650174 0.136E-02 0.017869 0.381E-04 15430.6504 + 450 -247.569563 0.220E-03 0.650213 0.135E-02 0.017870 0.377E-04 15435.7214 + 451 -247.569560 0.219E-03 0.650190 0.135E-02 0.017869 0.377E-04 15459.6836 + 452 -247.569565 0.219E-03 0.650209 0.135E-02 0.017871 0.376E-04 15482.7464 + 454 -247.569571 0.218E-03 0.650247 0.134E-02 0.017872 0.375E-04 15509.8979 + 455 -247.569556 0.218E-03 0.650145 0.134E-02 0.017869 0.374E-04 15524.1002 + 456 -247.569552 0.217E-03 0.650042 0.133E-02 0.017871 0.373E-04 15532.0180 + 459 -247.569556 0.216E-03 0.650034 0.133E-02 0.017872 0.371E-04 15561.9954 + 460 -247.569551 0.215E-03 0.650014 0.132E-02 0.017872 0.371E-04 15565.6365 + 461 -247.569552 0.215E-03 0.650016 0.132E-02 0.017872 0.370E-04 15571.2775 + 462 -247.569550 0.214E-03 0.650011 0.132E-02 0.017871 0.369E-04 15581.9065 + 463 -247.569546 0.214E-03 0.649994 0.131E-02 0.017870 0.368E-04 15586.4363 + 464 -247.569532 0.214E-03 0.649907 0.131E-02 0.017868 0.368E-04 15604.0998 + 466 -247.569529 0.213E-03 0.649889 0.131E-02 0.017868 0.367E-04 15612.2891 + 467 -247.569532 0.213E-03 0.649886 0.131E-02 0.017869 0.366E-04 15631.1167 + 468 -247.569531 0.212E-03 0.649875 0.130E-02 0.017869 0.365E-04 15637.9819 + 473 -247.569533 0.213E-03 0.649900 0.131E-02 0.017869 0.366E-04 15669.5503 + 474 -247.569533 0.212E-03 0.649878 0.131E-02 0.017870 0.365E-04 15680.7495 + 475 -247.569525 0.212E-03 0.649823 0.130E-02 0.017868 0.364E-04 15687.3325 + 476 -247.569524 0.211E-03 0.649827 0.130E-02 0.017868 0.364E-04 15708.4888 + 477 -247.569522 0.211E-03 0.649824 0.130E-02 0.017868 0.363E-04 15729.1673 + 479 -247.569506 0.211E-03 0.649705 0.130E-02 0.017865 0.362E-04 15732.9011 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.786675470255977E-002 + ------- + +.. >>>>> [ RES MEM : 10.380527 GB ] [ VIRT MEM : 22.466984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27811.243860 s ] [ CPU TIME: 3500572.741137 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.380527 GB ] [ VIRT MEM : 22.466984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27811.486315 s ] [ CPU TIME: 3500572.983417 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8780959702814087 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.46374287 +# PT2 -0.10577732 0.00021046 +# rPT2 -0.10392060 0.00020677 +# +# E+PT2 -247.56952018 0.00021046 +# E+rPT2 -247.56766346 0.00020677 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.642141097523719E-003 + E = -247.463742865470 + Variance = 0.649814098107437 +/- 1.292683489753990E-003 + PT norm = 0.133666580350362 +/- 1.354430775934578E-004 + PT2 = -0.105777319164484 +/- 2.104625474298977E-004 + rPT2 = -0.103920595378315 +/- 2.067682694788464E-004 + E+PT2 = -247.569520184634 +/- 2.104625474298977E-004 + E+rPT2 = -247.567663460848 +/- 2.067682694788464E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.903442831091 + Vee = 287.680889096901 + Vecp = 0.000000000000000E+000 + T = 247.236833298879 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1132 -247.58672967 + -0.1217 -247.58889292 + -0.1305 -247.59188374 + -0.1376 -247.59741477 + -0.1503 -247.59712542 + -0.1700 -247.59582764 + -0.2032 -247.59383261 + =========== =================== + +* Number of unique alpha determinants 824212 +* Number of unique beta determinants 824471 + +.. >>>>> [ RES MEM : 13.067135 GB ] [ VIRT MEM : 26.940273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28037.955234 s ] [ CPU TIME: 3524719.116235 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.70273745059967 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4637428655 0.006642 0.227E-02 + 1 -247.4751126738 0.006995 0.202E-03 + 2 -247.4753311270 0.006984 0.110E-04 + 3 -247.4753639461 0.007046 0.192E-05 + 4 -247.4753689678 0.007071 0.287E-06 + 5 -247.4753697946 0.007064 0.481E-07 + 6 -247.4753699386 0.007057 0.974E-08 + 7 -247.4753699688 0.007054 0.224E-08 + 8 -247.4753699757 0.007052 0.485E-09 + 9 -247.4753699772 0.007051 0.112E-09 + 10 -247.4753699775 0.007050 0.233E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.962418 GB ] [ VIRT MEM : 55.127789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29976.462458 s ] [ CPU TIME: 3731859.813319 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.931110 GB ] [ VIRT MEM : 26.768394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29978.288663 s ] [ CPU TIME: 3731862.241864 s ] <<<<< .. + +* Energy of state 1 -247.4753699775368 +* S^2 of state 1 0.7050096912479281E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.922749 GB ] [ VIRT MEM : 26.768394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30080.172179 s ] [ CPU TIME: 3732860.826721 s ] <<<<< .. + +* Number of generators 20971498 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.210373 GB ] [ VIRT MEM : 24.512383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30087.587611 s ] [ CPU TIME: 3733264.199027 s ] <<<<< .. + +* Number of selectors 20971498 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.4753699775368 + +.. >>>>> [ RES MEM : 15.392418 GB ] [ VIRT MEM : 27.871593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30099.646097 s ] [ CPU TIME: 3734474.430655 s ] <<<<< .. + +* Number of generators 20971498 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.392418 GB ] [ VIRT MEM : 27.871593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30100.092248 s ] [ CPU TIME: 3734474.875756 s ] <<<<< .. + +* Number of selectors 20971498 +* pt2_n_tasks_max 870 +* Number of tasks 22825448 +* Number of fragmented tasks 34675 +* Number of threads for PT2 128 +* Memory (Gb) 67.49368738554418 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.575422 0.515E-02 0.633802 0.320E-01 0.016409 0.873E-03 1601.9836 + 4 -247.576909 0.385E-02 0.644972 0.248E-01 0.016598 0.626E-03 2008.4165 + 5 -247.575498 0.328E-02 0.637309 0.205E-01 0.016331 0.553E-03 2377.8180 + 6 -247.576320 0.278E-02 0.640273 0.168E-01 0.016522 0.488E-03 2763.6187 + 7 -247.577383 0.259E-02 0.646231 0.154E-01 0.016703 0.453E-03 3104.1946 + 8 -247.576154 0.256E-02 0.638925 0.153E-01 0.016492 0.447E-03 3490.5597 + 9 -247.575922 0.226E-02 0.636995 0.136E-01 0.016470 0.393E-03 3881.9063 + 10 -247.575246 0.214E-02 0.631829 0.132E-01 0.016384 0.362E-03 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32265.0439 + 643 -247.572098 0.206E-03 0.608591 0.129E-02 0.015948 0.345E-04 32288.0731 + 645 -247.572116 0.205E-03 0.608685 0.129E-02 0.015951 0.345E-04 32318.3413 + 646 -247.572111 0.205E-03 0.608662 0.129E-02 0.015951 0.345E-04 32328.9501 + 647 -247.572109 0.205E-03 0.608642 0.128E-02 0.015950 0.344E-04 32365.9738 + 651 -247.572153 0.206E-03 0.608898 0.129E-02 0.015958 0.347E-04 32390.8803 + 653 -247.572172 0.206E-03 0.609031 0.129E-02 0.015961 0.347E-04 32408.8433 + 656 -247.572180 0.205E-03 0.609076 0.128E-02 0.015962 0.346E-04 32440.0608 + 657 -247.572175 0.205E-03 0.609055 0.128E-02 0.015961 0.345E-04 32455.3072 + 658 -247.572167 0.205E-03 0.609004 0.128E-02 0.015960 0.345E-04 32487.8558 + 659 -247.572158 0.205E-03 0.608933 0.128E-02 0.015959 0.345E-04 32490.5129 + 661 -247.572173 0.205E-03 0.609027 0.128E-02 0.015961 0.346E-04 32526.8044 + 662 -247.572169 0.205E-03 0.609003 0.128E-02 0.015961 0.345E-04 32533.4710 + 663 -247.572174 0.205E-03 0.609023 0.128E-02 0.015962 0.345E-04 32544.2811 + 664 -247.572173 0.204E-03 0.609032 0.128E-02 0.015961 0.344E-04 32585.6679 + 666 -247.572167 0.204E-03 0.608974 0.128E-02 0.015961 0.344E-04 32617.7697 + 667 -247.572163 0.204E-03 0.608942 0.127E-02 0.015960 0.344E-04 32623.0763 + 669 -247.572150 0.204E-03 0.608866 0.127E-02 0.015958 0.343E-04 32632.0351 + 670 -247.572135 0.204E-03 0.608774 0.127E-02 0.015956 0.343E-04 32679.6242 + 672 -247.572126 0.203E-03 0.608687 0.127E-02 0.015955 0.342E-04 32707.2150 + 673 -247.572123 0.203E-03 0.608658 0.127E-02 0.015954 0.342E-04 32710.4125 + 674 -247.572124 0.203E-03 0.608662 0.127E-02 0.015955 0.341E-04 32712.9759 + 675 -247.572128 0.203E-03 0.608702 0.127E-02 0.015955 0.341E-04 32721.8551 + 678 -247.572120 0.202E-03 0.608639 0.126E-02 0.015954 0.340E-04 32763.0648 + 679 -247.572124 0.202E-03 0.608662 0.126E-02 0.015955 0.340E-04 32775.4782 + 680 -247.572131 0.202E-03 0.608710 0.126E-02 0.015956 0.339E-04 32796.9428 + 681 -247.572127 0.201E-03 0.608688 0.126E-02 0.015955 0.339E-04 32810.5890 + 682 -247.572111 0.202E-03 0.608586 0.126E-02 0.015952 0.339E-04 32855.0908 + 683 -247.572105 0.201E-03 0.608555 0.126E-02 0.015951 0.339E-04 32863.3694 + 684 -247.572106 0.201E-03 0.608549 0.126E-02 0.015952 0.339E-04 32901.1217 + 685 -247.572113 0.202E-03 0.608621 0.126E-02 0.015952 0.339E-04 32910.0425 + 686 -247.572110 0.201E-03 0.608603 0.126E-02 0.015952 0.339E-04 32944.6705 + 687 -247.572108 0.201E-03 0.608583 0.126E-02 0.015952 0.338E-04 32953.0170 + 690 -247.572108 0.201E-03 0.608570 0.126E-02 0.015952 0.338E-04 32982.8634 + 691 -247.572097 0.201E-03 0.608498 0.126E-02 0.015950 0.338E-04 32991.6331 + 694 -247.572096 0.200E-03 0.608492 0.125E-02 0.015950 0.337E-04 33028.9670 + 695 -247.572092 0.200E-03 0.608461 0.125E-02 0.015949 0.336E-04 33041.0443 + 698 -247.572084 0.199E-03 0.608432 0.125E-02 0.015948 0.335E-04 33073.6831 + 700 -247.572091 0.199E-03 0.608486 0.124E-02 0.015948 0.334E-04 33081.9660 + 701 -247.572082 0.199E-03 0.608426 0.124E-02 0.015947 0.334E-04 33121.8782 + 704 -247.572086 0.198E-03 0.608452 0.124E-02 0.015948 0.333E-04 33130.1175 + 707 -247.572080 0.197E-03 0.608418 0.124E-02 0.015947 0.332E-04 33173.0727 + 710 -247.572083 0.197E-03 0.608422 0.123E-02 0.015947 0.331E-04 33222.1330 + 711 -247.572097 0.197E-03 0.608509 0.123E-02 0.015950 0.331E-04 33249.6572 + 712 -247.572097 0.197E-03 0.608510 0.123E-02 0.015950 0.331E-04 33255.0199 + 713 -247.572094 0.197E-03 0.608483 0.123E-02 0.015949 0.330E-04 33262.8036 + 715 -247.572088 0.196E-03 0.608451 0.123E-02 0.015948 0.330E-04 33305.1668 + 716 -247.572093 0.196E-03 0.608470 0.123E-02 0.015949 0.329E-04 33307.3162 + 717 -247.572109 0.196E-03 0.608569 0.123E-02 0.015952 0.330E-04 33312.2329 + 718 -247.572096 0.197E-03 0.608488 0.123E-02 0.015950 0.330E-04 33352.9531 + 719 -247.572089 0.196E-03 0.608461 0.123E-02 0.015949 0.330E-04 33385.6218 + 720 -247.572092 0.196E-03 0.608456 0.123E-02 0.015949 0.330E-04 33403.8378 + 722 -247.572090 0.196E-03 0.608432 0.122E-02 0.015950 0.329E-04 33428.7398 + 723 -247.572110 0.196E-03 0.608571 0.123E-02 0.015953 0.330E-04 33435.2128 + 724 -247.572111 0.196E-03 0.608582 0.123E-02 0.015953 0.329E-04 33442.3931 + 726 -247.572106 0.196E-03 0.608567 0.123E-02 0.015951 0.330E-04 33482.8337 + 730 -247.572099 0.196E-03 0.608531 0.123E-02 0.015950 0.329E-04 33486.8741 + 734 -247.572094 0.195E-03 0.608530 0.122E-02 0.015949 0.327E-04 33495.2349 + 735 -247.572086 0.195E-03 0.608467 0.122E-02 0.015948 0.327E-04 33533.9022 + 738 -247.572104 0.195E-03 0.608566 0.122E-02 0.015951 0.327E-04 33576.9766 + 739 -247.572094 0.195E-03 0.608513 0.122E-02 0.015949 0.327E-04 33584.9846 + 741 -247.572088 0.194E-03 0.608474 0.122E-02 0.015948 0.326E-04 33624.7266 + 743 -247.572098 0.194E-03 0.608548 0.121E-02 0.015949 0.326E-04 33641.8429 + 744 -247.572093 0.194E-03 0.608516 0.121E-02 0.015948 0.326E-04 33675.6631 + 746 -247.572083 0.193E-03 0.608457 0.121E-02 0.015947 0.325E-04 33715.3386 + 747 -247.572086 0.193E-03 0.608471 0.121E-02 0.015947 0.325E-04 33757.9469 + 751 -247.572096 0.193E-03 0.608516 0.121E-02 0.015949 0.324E-04 33760.8710 + 752 -247.572111 0.193E-03 0.608615 0.121E-02 0.015952 0.325E-04 33761.8894 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.595152494471655E-002 + ------- + +.. >>>>> [ RES MEM : 21.871319 GB ] [ VIRT MEM : 35.597992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63962.501991 s ] [ CPU TIME: 8037761.508904 s ] <<<<< .. + +* Number of generators 20971498 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.871319 GB ] [ VIRT MEM : 35.597992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63962.995651 s ] [ CPU TIME: 8037762.002361 s ] <<<<< .. + +* Number of selectors 20971498 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8886824109605991 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.47536998 +# PT2 -0.09674079 0.00019334 +# rPT2 -0.09522186 0.00019031 +# +# E+PT2 -247.57211077 0.00019334 +# E+rPT2 -247.57059184 0.00019031 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 7.050096912479281E-003 + E = -247.475369977537 + Variance = 0.608615140052089 +/- 1.209192893968178E-003 + PT norm = 0.126299346572801 +/- 1.286029622325471E-004 + PT2 = -9.674079324652013E-002 +/- 1.933432372755514E-004 + rPT2 = -9.522185938131676E-002 +/- 1.903075417757478E-004 + E+PT2 = -247.572110770783 +/- 1.933432372755514E-004 + E+rPT2 = -247.570591836918 +/- 1.903075417757478E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.917783735834 + Vee = 287.659140043223 + Vecp = 0.000000000000000E+000 + T = 247.261296145233 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1039 -247.60264769 + -0.1132 -247.59481617 + -0.1217 -247.59317683 + -0.1305 -247.59380072 + -0.1376 -247.59708187 + -0.1503 -247.59696258 + -0.1700 -247.59601720 + =========== =================== + +* Number of unique alpha determinants 1372432 +* Number of unique beta determinants 1372521 + +.. >>>>> [ RES MEM : 23.972736 GB ] [ VIRT MEM : 40.024132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64838.791791 s ] [ CPU TIME: 8126419.413391 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.95441574603319 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4753699775 0.007050 0.231E-02 + 1 -247.4874815145 0.007169 0.772E-04 + 2 -247.4876462173 0.007110 0.677E-05 + 3 -247.4876679589 0.007163 0.132E-05 + 4 -247.4876721560 0.007178 0.293E-06 + 5 -247.4876729570 0.007175 0.606E-07 + 6 -247.4876731378 0.007172 0.146E-07 + 7 -247.4876731842 0.007171 0.374E-08 + 8 -247.4876731951 0.007170 0.844E-09 + 9 -247.4876731977 0.007170 0.220E-09 + 10 -247.4876731984 0.007170 0.601E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.742447 GB ] [ VIRT MEM : 96.399147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71768.519133 s ] [ CPU TIME: 8850442.871707 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.679890 GB ] [ VIRT MEM : 39.680378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71772.279362 s ] [ CPU TIME: 8850446.615229 s ] <<<<< .. + +* Energy of state 1 -247.4876731983997 +* S^2 of state 1 0.7169589769798399E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.673409 GB ] [ VIRT MEM : 39.681122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71974.418024 s ] [ CPU TIME: 8852317.301834 s ] <<<<< .. + +* Number of generators 41942981 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.220615 GB ] [ VIRT MEM : 35.416573 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71987.865880 s ] [ CPU TIME: 8852779.449898 s ] <<<<< .. + +* Number of selectors 41942981 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.4876731983997 + +.. >>>>> [ RES MEM : 28.568237 GB ] [ VIRT MEM : 42.131252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72012.856012 s ] [ CPU TIME: 8855249.500877 s ] <<<<< .. + +* Number of generators 41942981 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.568237 GB ] [ VIRT MEM : 42.131252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72013.763963 s ] [ CPU TIME: 8855250.408622 s ] <<<<< .. + +* Number of selectors 41942981 +* pt2_n_tasks_max 870 +* Number of tasks 43794539 +* Number of fragmented tasks 34950 +* Number of threads for PT2 128 +* Memory (Gb) 69.78040485780686 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.573244 0.386E-02 0.554672 0.223E-01 0.013732 0.699E-03 3124.6053 + 4 -247.571765 0.306E-02 0.548915 0.162E-01 0.013404 0.591E-03 3907.9203 + 5 -247.571067 0.244E-02 0.545262 0.129E-01 0.013271 0.470E-03 4621.5144 + 6 -247.573251 0.303E-02 0.559544 0.183E-01 0.013613 0.523E-03 5437.2889 + 7 -247.573378 0.254E-02 0.560964 0.154E-01 0.013619 0.438E-03 6174.4039 + 8 -247.574289 0.238E-02 0.566625 0.145E-01 0.013758 0.403E-03 6918.9174 + 9 -247.573016 0.247E-02 0.557483 0.159E-01 0.013573 0.402E-03 7645.8389 + 10 -247.572897 0.220E-02 0.556453 0.142E-01 0.013560 0.358E-03 7864.3054 + 11 -247.572211 0.211E-02 0.551825 0.137E-01 0.013459 0.339E-03 8225.6078 + 12 -247.571881 0.195E-02 0.548788 0.128E-01 0.013428 0.310E-03 8854.5020 + 13 -247.572660 0.196E-02 0.552447 0.124E-01 0.013587 0.328E-03 9310.7386 + 14 -247.573736 0.212E-02 0.559395 0.134E-01 0.013755 0.348E-03 9944.7179 + 15 -247.573786 0.197E-02 0.559335 0.125E-01 0.013771 0.324E-03 10493.8054 + 16 -247.573446 0.187E-02 0.556668 0.120E-01 0.013726 0.307E-03 10565.2783 + 17 -247.572845 0.186E-02 0.552778 0.119E-01 0.013628 0.304E-03 10753.4026 + 18 -247.573211 0.179E-02 0.554504 0.114E-01 0.013704 0.297E-03 11303.2320 + 19 -247.573543 0.173E-02 0.556288 0.109E-01 0.013768 0.288E-03 12000.4765 + 20 -247.573160 0.168E-02 0.553855 0.106E-01 0.013708 0.280E-03 12677.6772 + 21 -247.573617 0.167E-02 0.556526 0.104E-01 0.013787 0.278E-03 12773.5793 + 22 -247.574167 0.168E-02 0.560293 0.107E-01 0.013867 0.277E-03 13220.1796 + 23 -247.574373 0.162E-02 0.561216 0.102E-01 0.013911 0.268E-03 13486.4967 diff --git a/output/pyridine.nofci2.out b/output/pyridine.nofci2.out new file mode 100644 index 0000000..04c6833 --- /dev/null +++ b/output/pyridine.nofci2.out @@ -0,0 +1,1532 @@ +Master : irene5758 +Slaves : irene5773,irene5770,irene5759,irene5777,irene5775,irene5765,irene5763,irene5776,irene5772,irene5768,irene5764,irene5766,irene5774,irene5771,irene5767,irene5762,irene5769,irene5760,irene5761 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyridine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:50:39 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridine + + +Task server running : tcp://10.131.12.177:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000301 s ] [ CPU TIME: 0.032083 s ] <<<<< .. + +* mo_num 109 + MO map initialized: 17973010 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038140 s ] [ CPU TIME: 0.267208 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042838 s ] [ CPU TIME: 0.867535 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044582 s ] [ CPU TIME: 1.089674 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046584 s ] [ CPU TIME: 1.344372 s ] <<<<< .. + + AO map initialized : 22247785 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051530 s ] [ CPU TIME: 1.964874 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052918 s ] [ CPU TIME: 2.140923 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053793 s ] [ CPU TIME: 2.251907 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017006 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060050 s ] [ CPU TIME: 2.991226 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065380 s ] [ CPU TIME: 3.640812 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070699 s ] [ CPU TIME: 4.261356 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072266 s ] [ CPU TIME: 4.458250 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017273 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077015 s ] [ CPU TIME: 5.055142 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140238 s ] [ CPU TIME: 9.272356 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143249 s ] [ CPU TIME: 9.560195 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020008 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149595 s ] [ CPU TIME: 10.370772 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153373 s ] [ CPU TIME: 10.851244 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020035 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156603 s ] [ CPU TIME: 11.262328 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 364.221563000000 s + wall time : 3.43408989906311 s ( x 106.060578990482 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.179554 GB ] [ VIRT MEM : 8.970745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.482630 s ] [ CPU TIME: 365.612865 s ] <<<<< .. + + Read mo_coef + Buffers : 44.88361 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.299553 GB ] [ VIRT MEM : 13.241768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.175800 s ] [ CPU TIME: 433.690158 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.299553 GB ] [ VIRT MEM : 13.241768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.199078 s ] [ CPU TIME: 436.347511 s ] <<<<< .. + + 9.565217 % in 3.07663989067078 s 77.8944396972656 MB + Molecular integrals provided: + Size of MO map 164.727306365967 MB + Number of MO integrals: 9449510 + cpu time : 440.223075000000 s + wall time : 4.37867784500122 s ( x 100.537899928529 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.861622 s ] [ CPU TIME: 806.065200 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.863023 s ] [ CPU TIME: 806.243864 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.697983 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.866974 s ] [ CPU TIME: 806.747085 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.698151 GB ] [ VIRT MEM : 9.605652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.867727 s ] [ CPU TIME: 806.843116 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.207966 GB ] [ VIRT MEM : 12.355659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.172199 s ] [ CPU TIME: 2480.241025 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.029669 s ] [ CPU TIME: 2888.997967 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.031830 s ] [ CPU TIME: 2888.998240 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.832668 GB ] [ VIRT MEM : 13.043167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.032582 s ] [ CPU TIME: 2888.998490 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1372432 +* Number of unique beta determinants 1372521 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.215065 GB ] [ VIRT MEM : 24.828579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.945610 s ] [ CPU TIME: 4385.239148 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.215065 GB ] [ VIRT MEM : 24.828579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.946542 s ] [ CPU TIME: 4385.343055 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 11.215080 GB ] [ VIRT MEM : 24.828583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.951673 s ] [ CPU TIME: 4385.897668 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 11.226566 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.052680 s ] [ CPU TIME: 4398.548792 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.226707 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.096932 s ] [ CPU TIME: 4404.215370 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.226707 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.097743 s ] [ CPU TIME: 4404.318308 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 11.228966 GB ] [ VIRT MEM : 24.888710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.143599 s ] [ CPU TIME: 4410.187978 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.024660 s ] [ CPU TIME: 47890.603550 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.024917 s ] [ CPU TIME: 47890.640214 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 13.392437 GB ] [ VIRT MEM : 27.207592 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.028528 s ] [ CPU TIME: 47891.098275 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.736298 GB ] [ VIRT MEM : 29.789658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.401116 s ] [ CPU TIME: 47961.972731 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.736416 GB ] [ VIRT MEM : 29.789658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 654.485997 s ] [ CPU TIME: 47966.499144 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.233123 s ] [ CPU TIME: 48172.812563 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.294930 s ] [ CPU TIME: 48172.812936 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.317032 s ] [ CPU TIME: 48172.813204 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.325729 s ] [ CPU TIME: 48172.813537 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.342944 s ] [ CPU TIME: 48172.813829 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.349878 s ] [ CPU TIME: 48172.814186 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.352003 s ] [ CPU TIME: 48172.814479 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.969769 GB ] [ VIRT MEM : 31.164661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.352819 s ] [ CPU TIME: 48172.814731 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.392178 GB ] [ VIRT MEM : 29.865612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.434375 s ] [ CPU TIME: 48177.173123 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.562450 GB ] [ VIRT MEM : 31.068710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 657.787315 s ] [ CPU TIME: 48200.321486 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 658.166584 s ] [ CPU TIME: 48248.809820 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 658.198058 s ] [ CPU TIME: 48252.810057 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 658.202017 s ] [ CPU TIME: 48253.312364 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 658.217985 s ] [ CPU TIME: 48255.342044 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.860081 GB ] [ VIRT MEM : 31.412464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 658.218268 s ] [ CPU TIME: 48255.376526 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.95441574603319 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4876731984 0.007170 0.617E-10 + 1 -247.4876731985 0.007170 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 45.430504 GB ] [ VIRT MEM : 89.306202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1395.197241 s ] [ CPU TIME: 121783.837960 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.242947 GB ] [ VIRT MEM : 32.587433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1396.453335 s ] [ CPU TIME: 121785.090505 s ] <<<<< .. + +* Energy of state 1 -247.4876731985458 +* S^2 of state 1 0.7169557345328695E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 16.672424 GB ] [ VIRT MEM : 30.872585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1665.392619 s ] [ CPU TIME: 123570.514730 s ] <<<<< .. + +* Number of generators 41942982 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 18.391243 GB ] [ VIRT MEM : 32.763222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1666.851612 s ] [ CPU TIME: 123574.399654 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 18.710293 GB ] [ VIRT MEM : 33.106976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1667.203080 s ] [ CPU TIME: 123619.352868 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 18.710293 GB ] [ VIRT MEM : 33.106976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1667.206355 s ] [ CPU TIME: 123619.771935 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.318604 GB ] [ VIRT MEM : 27.783871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1679.065929 s ] [ CPU TIME: 124089.773449 s ] <<<<< .. + +* Number of selectors 41942982 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.950848 GB ] [ VIRT MEM : 33.596397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1681.435859 s ] [ CPU TIME: 124116.294169 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.4876731985458 + +.. >>>>> [ RES MEM : 25.869762 GB ] [ VIRT MEM : 37.818905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1698.941966 s ] [ CPU TIME: 126043.473557 s ] <<<<< .. + +* Number of generators 41942982 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.869762 GB ] [ VIRT MEM : 37.818905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1699.808930 s ] [ CPU TIME: 126044.340218 s ] <<<<< .. + +* Number of selectors 41942982 +* pt2_n_tasks_max 870 +* Number of tasks 43794540 +* Number of fragmented tasks 34950 +* Number of threads for PT2 128 +* Memory (Gb) 69.78040489234030 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 103 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 62.603874 GB ] [ VIRT MEM : 87.972874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1808.669119 s ] [ CPU TIME: 127749.848717 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 77.031967 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1814.757076 s ] [ CPU TIME: 128508.603362 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 77.042793 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1814.758133 s ] [ CPU TIME: 128508.741650 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 77.050598 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1814.759047 s ] [ CPU TIME: 128508.859275 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 77.060665 GB ] [ VIRT MEM : 108.557590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1814.760174 s ] [ CPU TIME: 128509.003034 s ] <<<<< .. + + 3 -247.574711 0.294E-02 0.559941 0.197E-01 0.014049 0.465E-03 1517.0470 + 4 -247.574160 0.206E-02 0.558481 0.133E-01 0.013900 0.352E-03 1892.7825 + 5 -247.573355 0.178E-02 0.553419 0.115E-01 0.013766 0.302E-03 2228.9370 + 6 -247.573611 0.146E-02 0.555510 0.948E-02 0.013802 0.246E-03 2623.4176 + 7 -247.573125 0.132E-02 0.552324 0.858E-02 0.013727 0.220E-03 2960.2874 + 8 -247.573254 0.114E-02 0.554134 0.762E-02 0.013724 0.189E-03 3314.8230 + 9 -247.572681 0.117E-02 0.550229 0.781E-02 0.013634 0.190E-03 3684.8939 + 10 -247.572826 0.105E-02 0.551505 0.707E-02 0.013646 0.169E-03 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0.559296 0.111E-02 0.013940 0.289E-04 36418.7949 + 1148 -247.574319 0.175E-03 0.559274 0.111E-02 0.013939 0.289E-04 36425.0983 + 1149 -247.574317 0.175E-03 0.559269 0.111E-02 0.013939 0.288E-04 36435.7159 + 1151 -247.574311 0.175E-03 0.559235 0.111E-02 0.013938 0.288E-04 36464.4001 + 1152 -247.574318 0.175E-03 0.559282 0.111E-02 0.013939 0.288E-04 36470.7324 + 1153 -247.574316 0.174E-03 0.559265 0.110E-02 0.013939 0.288E-04 36480.2736 + 1154 -247.574314 0.174E-03 0.559258 0.110E-02 0.013938 0.288E-04 36489.4096 + 1155 -247.574312 0.174E-03 0.559245 0.110E-02 0.013938 0.287E-04 36503.5705 + 1156 -247.574311 0.174E-03 0.559237 0.110E-02 0.013938 0.287E-04 36529.1319 + 1157 -247.574319 0.174E-03 0.559281 0.110E-02 0.013939 0.287E-04 36539.9314 + 1159 -247.574317 0.174E-03 0.559268 0.110E-02 0.013939 0.287E-04 36549.3654 + 1161 -247.574315 0.174E-03 0.559266 0.110E-02 0.013939 0.287E-04 36560.3549 + 1163 -247.574318 0.173E-03 0.559282 0.110E-02 0.013939 0.286E-04 36577.6424 + 1164 -247.574317 0.173E-03 0.559278 0.110E-02 0.013939 0.286E-04 36595.7276 + 1165 -247.574313 0.173E-03 0.559251 0.110E-02 0.013938 0.286E-04 36607.1066 + 1166 -247.574308 0.173E-03 0.559216 0.110E-02 0.013938 0.286E-04 36699.9711 + 1175 -247.574283 0.172E-03 0.559016 0.109E-02 0.013934 0.285E-04 36701.3171 + 1179 -247.574278 0.172E-03 0.558994 0.109E-02 0.013934 0.284E-04 36706.2902 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.393040878484315E-002 + ------- + +.. >>>>> [ RES MEM : 26.641911 GB ] [ VIRT MEM : 40.157455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38629.984429 s ] [ CPU TIME: 4809798.128694 s ] <<<<< .. + +* Number of generators 41942982 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.641911 GB ] [ VIRT MEM : 40.157455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38631.685601 s ] [ CPU TIME: 4809799.829362 s ] <<<<< .. + +* Number of selectors 41942982 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9004550959948923 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.48767320 +# PT2 -0.08658789 0.00017190 +# rPT2 -0.08539825 0.00016954 +# +# E+PT2 -247.57426108 0.00017190 +# E+rPT2 -247.57307145 0.00016954 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 7.169557345328695E-003 + E = -247.487673198546 + Variance = 0.558897672275989 +/- 1.088563222063844E-003 + PT norm = 0.118027152743948 +/- 1.201504710035363E-004 + PT2 = -8.658788631858505E-002 +/- 1.719015107557433E-004 + rPT2 = -8.539825373455100E-002 +/- 1.695397526954150E-004 + E+PT2 = -247.574261084864 +/- 1.719015107557433E-004 + E+rPT2 = -247.573071452280 +/- 1.695397526954150E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 28.157257 GB ] [ VIRT MEM : 40.106499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38655.319843 s ] [ CPU TIME: 4812471.430497 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 = 206.521977569841 + Ven = -988.934203122556 + Vee = 287.637294752441 + Vecp = 0.000000000000000E+000 + T = 247.287257601728 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.153549 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38732.107801 s ] [ CPU TIME: 4822299.576913 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38732.136735 s ] [ CPU TIME: 4822303.244912 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38732.158691 s ] [ CPU TIME: 4822306.029260 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 28.153553 GB ] [ VIRT MEM : 40.102764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38732.192374 s ] [ CPU TIME: 4822310.285774 s ] <<<<< .. + +* Number of unique alpha determinants 2322159 +* Number of unique beta determinants 2322213 + +.. >>>>> [ RES MEM : 45.139790 GB ] [ VIRT MEM : 63.055111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40411.512250 s ] [ CPU TIME: 4983586.044262 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 129.6892864033580 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4876731985 0.007170 0.230E-02 + 1 -247.5002331307 0.007023 0.805E-04 + 2 -247.5003996643 0.006944 0.921E-05 + 3 -247.5004246650 0.006969 0.147E-05 + 4 -247.5004295575 0.006973 0.335E-06 + 5 -247.5004305902 0.006965 0.745E-07 + 6 -247.5004308137 0.006962 0.177E-07 + 7 -247.5004308672 0.006962 0.405E-08 + 8 -247.5004308795 0.006962 0.944E-09 + 9 -247.5004308824 0.006961 0.213E-09 + 10 -247.5004308830 0.006961 0.525E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 132.089989 GB ] [ VIRT MEM : 175.135300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55660.680165 s ] [ CPU TIME: 6479313.592622 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.964935 GB ] [ VIRT MEM : 61.697781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55668.115077 s ] [ CPU TIME: 6479320.988994 s ] <<<<< .. + +* Energy of state 1 -247.5004308830241 +* S^2 of state 1 0.6961267691704521E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 43.957294 GB ] [ VIRT MEM : 61.697781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56640.712359 s ] [ CPU TIME: 6482970.790087 s ] <<<<< .. + +* Number of generators 83885986 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.894184 GB ] [ VIRT MEM : 55.435814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56672.788240 s ] [ CPU TIME: 6484067.064574 s ] <<<<< .. + +* Number of selectors 83885986 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.5004308830241 + +.. >>>>> [ RES MEM : 54.571308 GB ] [ VIRT MEM : 68.908306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56722.610105 s ] [ CPU TIME: 6488639.449233 s ] <<<<< .. + +* Number of generators 83885986 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 54.571308 GB ] [ VIRT MEM : 68.908306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56724.613349 s ] [ CPU TIME: 6488641.451924 s ] <<<<< .. + +* Number of selectors 83885986 +* pt2_n_tasks_max 870 +* Number of tasks 85780747 +* Number of fragmented tasks 35682 +* Number of threads for PT2 128 +* Memory (Gb) 74.35384114913643 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== diff --git a/output/pyridine.scf.out b/output/pyridine.scf.out new file mode 100644 index 0000000..bd45a0c --- /dev/null +++ b/output/pyridine.scf.out @@ -0,0 +1,367 @@ +Date: 11/05/2021 17:27:40 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyridine + + +Task server running : tcp://10.131.16.49:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001114 s ] [ CPU TIME: 0.030765 s ] <<<<< .. + +* mo_num 109 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104895 s ] [ CPU TIME: 4.960540 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107096 s ] [ CPU TIME: 5.241563 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.298624 s ] [ CPU TIME: 24.339252 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.299520 s ] [ CPU TIME: 24.453855 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017220 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.300477 s ] [ CPU TIME: 24.576002 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017288 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.311921 s ] [ CPU TIME: 25.955828 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017330 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.375185 s ] [ CPU TIME: 33.961382 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017353 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.417573 s ] [ CPU TIME: 39.266277 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017525 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.425270 s ] [ CPU TIME: 40.229167 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017525 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.493879 s ] [ CPU TIME: 48.942712 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017551 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.521914 s ] [ CPU TIME: 52.505517 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017563 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.526115 s ] [ CPU TIME: 53.039128 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017570 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.530847 s ] [ CPU TIME: 53.637732 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.628275 s ] [ CPU TIME: 65.966464 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.639311 s ] [ CPU TIME: 67.373032 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.642679 s ] [ CPU TIME: 67.803415 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.679305 s ] [ CPU TIME: 72.456549 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.685535 s ] [ CPU TIME: 73.250680 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.693026 s ] [ CPU TIME: 74.202423 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020641 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.693964 s ] [ CPU TIME: 74.322020 s ] <<<<< .. + + AO map initialized : 22247785 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.695476 s ] [ CPU TIME: 74.515433 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 8.889263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.696595 s ] [ CPU TIME: 74.657979 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.025604 GB ] [ VIRT MEM : 9.061378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.826706 s ] [ CPU TIME: 85.174243 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 365.111843000000 s + wall time : 3.66821098327637 s ( x 99.5340357096608 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.384591 s ] [ CPU TIME: 442.214022 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.384913 s ] [ CPU TIME: 442.258857 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.443143 s ] [ CPU TIME: 449.656198 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.444282 s ] [ CPU TIME: 449.801207 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.233269 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.445356 s ] [ CPU TIME: 449.937199 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.235001 GB ] [ VIRT MEM : 9.307934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.592827 s ] [ CPU TIME: 468.661196 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.236984 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.651414 s ] [ CPU TIME: 474.712041 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.797535 s ] [ CPU TIME: 493.414200 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.798561 s ] [ CPU TIME: 493.545698 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.799557 s ] [ CPU TIME: 493.671754 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.238125 GB ] [ VIRT MEM : 9.321133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.992446 s ] [ CPU TIME: 498.899222 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.241096 GB ] [ VIRT MEM : 9.322617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.607296 s ] [ CPU TIME: 502.549201 s ] <<<<< .. + + Energy of the guess = -246.715184706761 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -246.7151847068 -0.0000000000 0.0000038810 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.253284 GB ] [ VIRT MEM : 9.322617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.251999 s ] [ CPU TIME: 570.883465 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.253456 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.594856 s ] [ CPU TIME: 637.780545 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.5657907498 + 2 -11.2765252360 + 3 -11.2765095971 + 4 -11.2618816054 + 5 -11.2442143270 + 6 -11.2441650836 + 7 -1.2570198175 + 8 -1.0894208732 + 9 -1.0331309157 + 10 -0.8574271704 + 11 -0.8544887456 + 12 -0.7194123185 + 13 -0.6577052980 + 14 -0.6517667138 + 15 -0.5957978646 + 16 -0.5739400796 + 17 -0.5384064862 + 18 -0.5167290591 + 19 -0.4143726492 + 20 -0.3805939062 + 21 -0.3453261534 + 22 0.1172116841 + 23 0.1316189974 + 24 0.1831569844 + 25 0.2146176579 + 26 0.2292380892 + 27 0.2535163893 + 28 0.2609158675 + 29 0.3417110069 + 30 0.3830807536 + 31 0.4356121018 + 32 0.4671578530 + 33 0.4730775236 + 34 0.5524228060 + 35 0.5764545861 + 36 0.6374023848 + 37 0.6667739335 + 38 0.6875603047 + 39 0.7181872617 + 40 0.7245006542 + 41 0.7270367143 + 42 0.7307680182 + 43 0.7336758103 + 44 0.7899704305 + 45 0.8062115093 + 46 0.8136716115 + 47 0.8485297590 + 48 0.8507715019 + 49 0.8782556256 + 50 0.9450731470 + 51 0.9694652601 + 52 0.9923340578 + 53 1.0575173678 + 54 1.0851168923 + 55 1.0874153965 + 56 1.1395412781 + 57 1.1619341991 + 58 1.1673858964 + 59 1.1937598503 + 60 1.2161905201 + 61 1.2247221740 + 62 1.2456735976 + 63 1.2750718706 + 64 1.3145735803 + 65 1.3470907168 + 66 1.3720716246 + 67 1.4383193307 + 68 1.4997175612 + 69 1.5093347143 + 70 1.5618796823 + 71 1.7436807603 + 72 1.7471089130 + 73 1.7482186002 + 74 1.7693994750 + 75 1.8441200818 + 76 1.8455024598 + 77 1.8894755245 + 78 1.8999882695 + 79 1.9116265725 + 80 1.9227588524 + 81 1.9699690402 + 82 1.9940618106 + 83 2.0217634666 + 84 2.0261691594 + 85 2.0666324998 + 86 2.1316410494 + 87 2.1632627515 + 88 2.1763590922 + 89 2.2226067133 + 90 2.2362678836 + 91 2.2742059187 + 92 2.2756487952 + 93 2.2946987611 + 94 2.3621541342 + 95 2.4289596212 + 96 2.5418375677 + 97 2.6493465073 + 98 2.7336103773 + 99 2.7740920728 + 100 2.7907565897 + 101 2.8051948259 + 102 2.8221596419 + 103 2.9112051510 + 104 3.0515425005 + 105 3.0941448077 + 106 3.2199437678 + 107 3.2723177047 + 108 3.3028321195 + 109 3.9126253350 +======== ================ + + +.. >>>>> [ RES MEM : 0.253635 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.606492 s ] [ CPU TIME: 639.275469 s ] <<<<< .. + +* SCF energy -246.7151847068035 + +.. >>>>> [ RES MEM : 0.254036 GB ] [ VIRT MEM : 9.322742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.456053 s ] [ CPU TIME: 690.935534 s ] <<<<< .. + +Wall time: 0:00:15 + diff --git a/output/pyrimidine.fci.out b/output/pyrimidine.fci.out new file mode 100644 index 0000000..2e4af63 --- /dev/null +++ b/output/pyrimidine.fci.out @@ -0,0 +1,4418 @@ +Master : irene6219 +Slaves : irene6222,irene6221,irene6223,irene6220 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrimidine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:27:59 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrimidine + + +Task server running : tcp://10.131.16.60:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000399 s ] [ CPU TIME: 0.025439 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045540 s ] [ CPU TIME: 0.268498 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078626 s ] [ CPU TIME: 4.472574 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085617 s ] [ CPU TIME: 5.361222 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089057 s ] [ CPU TIME: 5.794367 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.208058 s ] [ CPU TIME: 20.903465 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.208969 s ] [ CPU TIME: 21.021033 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.211808 s ] [ CPU TIME: 21.381428 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327998 s ] [ CPU TIME: 36.092273 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.510933 s ] [ CPU TIME: 59.100192 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.538901 s ] [ CPU TIME: 62.603109 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.540459 s ] [ CPU TIME: 62.800877 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017193 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.545036 s ] [ CPU TIME: 63.372361 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.631852 s ] [ CPU TIME: 70.194556 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.635204 s ] [ CPU TIME: 70.624960 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.647170 s ] [ CPU TIME: 72.145426 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.651996 s ] [ CPU TIME: 72.757208 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.656147 s ] [ CPU TIME: 73.286998 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0780 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 112.389907836914 MB + Number of AO integrals : 9723683 + cpu time : 395.257735000000 s + wall time : 3.58970808982849 s ( x 110.108600785666 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.153286 GB ] [ VIRT MEM : 8.944275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.680668 s ] [ CPU TIME: 401.110079 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083450 GB ] [ VIRT MEM : 12.848122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.049482 s ] [ CPU TIME: 421.656099 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083450 GB ] [ VIRT MEM : 12.848122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.050815 s ] [ CPU TIME: 421.829228 s ] <<<<< .. + + 45.45454 % in 2.77896285057068 s 139.353233337402 MB + Molecular integrals provided: + Size of MO map 140.166889190674 MB + Number of MO integrals: 7715728 + cpu time : 328.581071000000 s + wall time : 3.47803020477295 s ( x 94.4733230174608 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.610134 GB ] [ VIRT MEM : 9.526363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.160222 s ] [ CPU TIME: 730.062624 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.610157 GB ] [ VIRT MEM : 9.526363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.225369 s ] [ CPU TIME: 738.336949 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.610157 GB ] [ VIRT MEM : 9.526363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.228292 s ] [ CPU TIME: 738.708929 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.610157 GB ] [ VIRT MEM : 9.526363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.229337 s ] [ CPU TIME: 738.842042 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.766441 GB ] [ VIRT MEM : 9.698242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.329254 s ] [ CPU TIME: 751.626003 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.805458 GB ] [ VIRT MEM : 9.741215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.362280 s ] [ CPU TIME: 753.033029 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.805458 GB ] [ VIRT MEM : 9.741215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.363050 s ] [ CPU TIME: 753.033301 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.807720 GB ] [ VIRT MEM : 11.868176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.588309 s ] [ CPU TIME: 781.193733 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.807720 GB ] [ VIRT MEM : 11.868176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.589293 s ] [ CPU TIME: 781.298829 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.807720 GB ] [ VIRT MEM : 11.868176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.609114 s ] [ CPU TIME: 783.340412 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.816990 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.641322 s ] [ CPU TIME: 787.434239 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.816990 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.681874 s ] [ CPU TIME: 792.621605 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.816990 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.682806 s ] [ CPU TIME: 792.740489 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.817520 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.722170 s ] [ CPU TIME: 797.778219 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.817692 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.723081 s ] [ CPU TIME: 797.894695 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.817692 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.723329 s ] [ CPU TIME: 797.927071 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402204424 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.817692 GB ] [ VIRT MEM : 11.928284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.724310 s ] [ CPU TIME: 798.049987 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.110569 GB ] [ VIRT MEM : 12.250568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.924923 s ] [ CPU TIME: 823.620296 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.250702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.143523 s ] [ CPU TIME: 836.225539 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.144661 s ] [ CPU TIME: 836.370766 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.145633 s ] [ CPU TIME: 836.494411 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.146588 s ] [ CPU TIME: 836.616320 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.147463 s ] [ CPU TIME: 836.727863 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.148287 s ] [ CPU TIME: 836.833073 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.149082 s ] [ CPU TIME: 836.932683 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.149915 s ] [ CPU TIME: 837.042569 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.150860 s ] [ CPU TIME: 837.160778 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.111107 GB ] [ VIRT MEM : 12.422581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.151778 s ] [ CPU TIME: 837.278070 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.152813 GB ] [ VIRT MEM : 12.481289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.227727 s ] [ CPU TIME: 846.854471 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.153046 GB ] [ VIRT MEM : 12.481289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.228174 s ] [ CPU TIME: 846.911813 s ] <<<<< .. + +* Energy of state 1 -262.7136527987226 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.153107 GB ] [ VIRT MEM : 12.481480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.339789 s ] [ CPU TIME: 861.126280 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.153107 GB ] [ VIRT MEM : 12.481480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.340550 s ] [ CPU TIME: 861.227783 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.153107 GB ] [ VIRT MEM : 12.481480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.341283 s ] [ CPU TIME: 861.321144 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.153107 GB ] [ VIRT MEM : 12.481480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.342126 s ] [ CPU TIME: 861.428679 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.153721 GB ] [ VIRT MEM : 13.040096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.342768 s ] [ CPU TIME: 861.511008 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.153946 GB ] [ VIRT MEM : 13.298016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.343790 s ] [ CPU TIME: 861.640614 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7136527987226 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.816939 s ] [ CPU TIME: 908.398186 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.950407 s ] [ CPU TIME: 908.531118 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.951181 s ] [ CPU TIME: 908.531385 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.951774 s ] [ CPU TIME: 908.531622 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.159733 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.952475 s ] [ CPU TIME: 908.531850 s ] <<<<< .. + + Overlap of perturbed states: + 0.505634658317695 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.5866762529461713E-12 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.71365280 +# PT2 -1.02117300 0.00000000 +# rPT2 -0.67823426 0.00000000 +# +# E+PT2 -263.73482580 0.00000000 +# E+rPT2 -263.39188705 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.713652798723 + Variance = 2.74669936964428 +/- 0.000000000000000E+000 + PT norm = 0.711079924001300 +/- 0.000000000000000E+000 + PT2 = -1.02117300253852 +/- 0.000000000000000E+000 + rPT2 = -0.678234256163790 +/- 0.000000000000000E+000 + E+PT2 = -263.734825801261 +/- 0.000000000000000E+000 + E+rPT2 = -263.391887054886 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.158443 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.323670 s ] [ CPU TIME: 908.903395 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 = 209.251540220442 + Ven = -1031.92893199423 + Vee = 297.544283954590 + Vecp = 0.000000000000000E+000 + T = 262.419455020472 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.167206 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.656993 s ] [ CPU TIME: 951.171918 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.167210 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.685930 s ] [ CPU TIME: 954.847918 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.167210 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.690726 s ] [ CPU TIME: 955.450198 s ] <<<<< .. + +Starting slaves +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.167217 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.684963 s ] [ CPU TIME: 1026.000520 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.168472 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.858615 s ] [ CPU TIME: 1048.198676 s ] <<<<< .. + +* Energy of state 1 -262.7376107139967 +* S^2 of state 1 0.2885670717860853E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.168610 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.872520 s ] [ CPU TIME: 1110.819026 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 2.168610 GB ] [ VIRT MEM : 13.512867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.872999 s ] [ CPU TIME: 1110.881935 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7376107139967 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.426553538399168 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3434883125604803E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73761071 +# PT2 -0.96082746 0.00000000 +# rPT2 -0.67353060 0.00000000 +# +# E+PT2 -263.69843817 0.00000000 +# E+rPT2 -263.41114131 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.885670717860853E-002 + E = -262.737610713997 + Variance = 2.70712492916950 +/- 0.000000000000000E+000 + PT norm = 0.653110663210430 +/- 0.000000000000000E+000 + PT2 = -0.960827458968809 +/- 0.000000000000000E+000 + rPT2 = -0.673530598821421 +/- 0.000000000000000E+000 + E+PT2 = -263.698438172965 +/- 0.000000000000000E+000 + E+rPT2 = -263.411141312818 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1031.87493889805 + Vee = 297.458606253938 + Vecp = 0.000000000000000E+000 + T = 262.427181709671 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6782 -266.16821542 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.390278 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.129765 s ] [ CPU TIME: 1324.126553 s ] <<<<< .. + +* Energy of state 1 -262.7507992762122 +* S^2 of state 1 0.1292032120690290E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.390320 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.122425 s ] [ CPU TIME: 1394.035766 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 2.390320 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.122851 s ] [ CPU TIME: 1394.093894 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7507992762122 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.393229193662087 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5266438941919281E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.75079928 +# PT2 -0.93095141 0.00000000 +# rPT2 -0.66819688 0.00000000 +# +# E+PT2 -263.68175068 0.00000000 +# E+rPT2 -263.41899616 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.292032120690290E-002 + E = -262.750799276212 + Variance = 2.68302916461350 +/- 0.000000000000000E+000 + PT norm = 0.627079894161890 +/- 0.000000000000000E+000 + PT2 = -0.930951406577592 +/- 0.000000000000000E+000 + rPT2 = -0.668196884484308 +/- 0.000000000000000E+000 + E+PT2 = -263.681750682790 +/- 0.000000000000000E+000 + E+rPT2 = -263.418996160697 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1031.84805895772 + Vee = 297.411485598593 + Vecp = 0.000000000000000E+000 + T = 262.434233862477 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6735 -264.40303553 + -0.6782 -265.20749286 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.392841 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.179330 s ] [ CPU TIME: 1469.873341 s ] <<<<< .. + +* Energy of state 1 -262.7636515398474 +* S^2 of state 1 0.1053888451042426E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.392948 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.740577 s ] [ CPU TIME: 1526.634564 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + +.. >>>>> [ RES MEM : 2.392948 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.741017 s ] [ CPU TIME: 1526.695031 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7636515398474 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.369219301629586 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7039541339604646E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76365154 +# PT2 -0.90403652 0.00000000 +# rPT2 -0.66025692 0.00000000 +# +# E+PT2 -263.66768806 0.00000000 +# E+rPT2 -263.42390846 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.053888451042426E-002 + E = -262.763651539847 + Variance = 2.65715326842418 +/- 0.000000000000000E+000 + PT norm = 0.607634184052861 +/- 0.000000000000000E+000 + PT2 = -0.904036523618394 +/- 0.000000000000000E+000 + rPT2 = -0.660256923447141 +/- 0.000000000000000E+000 + E+PT2 = -263.667688063466 +/- 0.000000000000000E+000 + E+rPT2 = -263.423908463295 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1031.82310530489 + Vee = 297.366345337641 + Vecp = 0.000000000000000E+000 + T = 262.441568206957 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6682 -263.83239684 + -0.6735 -264.04217502 + -0.6782 -264.52742336 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.393826 GB ] [ VIRT MEM : 13.749207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.758297 s ] [ CPU TIME: 1613.803839 s ] <<<<< .. + +* Energy of state 1 -262.7742214792601 +* S^2 of state 1 0.5696225018316306E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.393913 GB ] [ VIRT MEM : 13.749245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.635396 s ] [ CPU TIME: 1689.777449 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 22 +* Number of unique alpha determinants 21 + +.. >>>>> [ RES MEM : 2.393913 GB ] [ VIRT MEM : 13.749245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.635822 s ] [ CPU TIME: 1689.834217 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7742214792601 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.354123937206586 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8500810581967209E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77422148 +# PT2 -0.88280226 0.00000000 +# rPT2 -0.65193609 0.00000000 +# +# E+PT2 -263.65702374 0.00000000 +# E+rPT2 -263.42615756 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.696225018316306E-003 + E = -262.774221479260 + Variance = 2.62986786874125 +/- 0.000000000000000E+000 + PT norm = 0.595083134701855 +/- 0.000000000000000E+000 + PT2 = -0.882802258725491 +/- 0.000000000000000E+000 + rPT2 = -0.651936085367945 +/- 0.000000000000000E+000 + E+PT2 = -263.657023737986 +/- 0.000000000000000E+000 + E+rPT2 = -263.426157564628 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1031.88925606669 + Vee = 297.385948263373 + Vecp = 0.000000000000000E+000 + T = 262.477546103615 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6603 -263.60237423 + -0.6682 -263.71285083 + -0.6735 -263.86114629 + -0.6782 -264.18482615 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.395050 GB ] [ VIRT MEM : 13.907345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.213620 s ] [ CPU TIME: 1822.447005 s ] <<<<< .. + +* Energy of state 1 -262.7845208149422 +* S^2 of state 1 0.9717392666699612E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.395115 GB ] [ VIRT MEM : 13.907528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.522035 s ] [ CPU TIME: 1851.544528 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 37 +* Number of unique alpha determinants 38 + +.. >>>>> [ RES MEM : 2.395115 GB ] [ VIRT MEM : 13.907528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.522974 s ] [ CPU TIME: 1851.670928 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7845208149422 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.340830990153457 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9909315525783023E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.78452081 +# PT2 -0.86389417 0.00000000 +# rPT2 -0.64429759 0.00000000 +# +# E+PT2 -263.64841499 0.00000000 +# E+rPT2 -263.42881840 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 9.717392666699612E-003 + E = -262.784520814942 + Variance = 2.60521634529356 +/- 0.000000000000000E+000 + PT norm = 0.583807322798761 +/- 0.000000000000000E+000 + PT2 = -0.863894172401401 +/- 0.000000000000000E+000 + rPT2 = -0.644297587649379 +/- 0.000000000000000E+000 + E+PT2 = -263.648414987344 +/- 0.000000000000000E+000 + E+rPT2 = -263.428818402592 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1031.92681376953 + Vee = 297.393183723083 + Vecp = 0.000000000000000E+000 + T = 262.497569011059 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6519 -263.65325671 + -0.6603 -263.62657313 + -0.6682 -263.68449556 + -0.6735 -263.78847173 + -0.6782 -264.02195737 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.400505 GB ] [ VIRT MEM : 14.085415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.969469 s ] [ CPU TIME: 2005.164974 s ] <<<<< .. + +* Energy of state 1 -262.7988643127735 +* S^2 of state 1 0.1229665258692068E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.400509 GB ] [ VIRT MEM : 14.085415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.161766 s ] [ CPU TIME: 2137.341493 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 64 +* Number of unique alpha determinants 63 + +.. >>>>> [ RES MEM : 2.400509 GB ] [ VIRT MEM : 14.085415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.162424 s ] [ CPU TIME: 2137.429464 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7988643127735 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.322261848811345 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1184350602512717 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.79886431 +# PT2 -0.83866742 0.00000000 +# rPT2 -0.63426728 0.00000000 +# +# E+PT2 -263.63753174 0.00000000 +# E+rPT2 -263.43313159 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.229665258692068E-002 + E = -262.798864312774 + Variance = 2.57028677798042 +/- 0.000000000000000E+000 + PT norm = 0.567681115426033 +/- 0.000000000000000E+000 + PT2 = -0.838667423252488 +/- 0.000000000000000E+000 + rPT2 = -0.634267277700263 +/- 0.000000000000000E+000 + E+PT2 = -263.637531736026 +/- 0.000000000000000E+000 + E+rPT2 = -263.433131590474 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1031.89366276151 + Vee = 297.348016314987 + Vecp = 0.000000000000000E+000 + T = 262.495241913308 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6443 -263.70587630 + -0.6519 -263.68452105 + -0.6603 -263.65861575 + -0.6682 -263.68418633 + -0.6735 -263.75293454 + -0.6782 -263.91973620 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.406811 GB ] [ VIRT MEM : 14.302792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.631204 s ] [ CPU TIME: 2288.060887 s ] <<<<< .. + +* Energy of state 1 -262.8192059483758 +* S^2 of state 1 0.2075729945690457E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.406841 GB ] [ VIRT MEM : 14.302792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.022750 s ] [ CPU TIME: 2326.617035 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 123 +* Number of unique alpha determinants 123 + +.. >>>>> [ RES MEM : 2.406841 GB ] [ VIRT MEM : 14.302792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.023422 s ] [ CPU TIME: 2326.707637 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8192059483758 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.300265126746422 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1456355608275077 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.81920595 +# PT2 -0.80515379 0.00000000 +# rPT2 -0.61922278 0.00000000 +# +# E+PT2 -263.62435974 0.00000000 +# E+rPT2 -263.43842873 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.075729945690457E-002 + E = -262.819205948376 + Variance = 2.52463253747326 +/- 0.000000000000000E+000 + PT norm = 0.547964530555055 +/- 0.000000000000000E+000 + PT2 = -0.805153792445516 +/- 0.000000000000000E+000 + rPT2 = -0.619222784556412 +/- 0.000000000000000E+000 + E+PT2 = -263.624359740821 +/- 0.000000000000000E+000 + E+rPT2 = -263.438428732932 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1031.87940864068 + Vee = 297.304712095062 + Vecp = 0.000000000000000E+000 + T = 262.503950376799 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6343 -263.65645610 + -0.6443 -263.67435603 + -0.6519 -263.67340163 + -0.6603 -263.66283383 + -0.6682 -263.67673560 + -0.6735 -263.72115838 + -0.6782 -263.83528808 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.421253 GB ] [ VIRT MEM : 14.857937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.634052 s ] [ CPU TIME: 2608.578141 s ] <<<<< .. + +* Energy of state 1 -262.8472000129300 +* S^2 of state 1 0.2582093793944387E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.421265 GB ] [ VIRT MEM : 14.857937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.290880 s ] [ CPU TIME: 2650.471497 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 218 +* Number of unique alpha determinants 218 + +.. >>>>> [ RES MEM : 2.421265 GB ] [ VIRT MEM : 14.857937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.291811 s ] [ CPU TIME: 2650.592563 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8472000129300 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.273267968329317 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1825142524910600 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.84720001 +# PT2 -0.76161950 0.00000000 +# rPT2 -0.59816120 0.00000000 +# +# E+PT2 -263.60881951 0.00000000 +# E+rPT2 -263.44536121 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.582093793944387E-002 + E = -262.847200012930 + Variance = 2.46036430929871 +/- 0.000000000000000E+000 + PT norm = 0.522750388167543 +/- 0.000000000000000E+000 + PT2 = -0.761619495484849 +/- 0.000000000000000E+000 + rPT2 = -0.598161199707385 +/- 0.000000000000000E+000 + E+PT2 = -263.608819508415 +/- 0.000000000000000E+000 + E+rPT2 = -263.445361212637 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1031.96646347011 + Vee = 297.313259397738 + Vecp = 0.000000000000000E+000 + T = 262.554463838996 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6192 -263.64224765 + -0.6343 -263.64765478 + -0.6443 -263.65789233 + -0.6519 -263.66057166 + -0.6603 -263.65724394 + -0.6682 -263.66612543 + -0.6735 -263.69450479 + =========== =================== + +* Number of unique alpha determinants 356 +* Number of unique beta determinants 355 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.421936 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.368554 s ] [ CPU TIME: 2896.015371 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.369681 s ] [ CPU TIME: 2896.163195 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.387135 s ] [ CPU TIME: 2898.380108 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.408778 s ] [ CPU TIME: 2901.128741 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.510819 s ] [ CPU TIME: 2914.086085 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.421982 GB ] [ VIRT MEM : 14.873589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.511131 s ] [ CPU TIME: 2914.126038 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3805089741945267E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.8472000129 0.025821 0.193E-01 + 1 -262.8843425197 0.031276 0.275E-03 + 2 -262.8846110076 0.032101 0.626E-05 + 3 -262.8846200551 0.032068 0.221E-06 + 4 -262.8846203659 0.032046 0.610E-08 + 5 -262.8846203747 0.032041 0.150E-09 + 6 -262.8846203749 0.032041 0.337E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.423325 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.531161 s ] [ CPU TIME: 2916.683883 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.423325 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.531440 s ] [ CPU TIME: 2916.722008 s ] <<<<< .. + +* Energy of state 1 -262.8846203748809 +* S^2 of state 1 0.3204080564037614E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.423389 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.972002 s ] [ CPU TIME: 2972.286591 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 56 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.423470 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.019047 s ] [ CPU TIME: 2978.306109 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8846203748809 + +.. >>>>> [ RES MEM : 2.423481 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.059184 s ] [ CPU TIME: 2983.443346 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 56 + +.. >>>>> [ RES MEM : 2.423481 GB ] [ VIRT MEM : 14.874645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.105875 s ] [ CPU TIME: 2989.416754 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493659049272537E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.593673 0.287E-03 2.375925 0.486E-03 0.243399 0.145E-03 1.6497 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.243204206126462 + ------- + +.. >>>>> [ RES MEM : 2.443733 GB ] [ VIRT MEM : 14.887222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.406824 s ] [ CPU TIME: 3259.526611 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 56 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.443733 GB ] [ VIRT MEM : 14.887222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.465973 s ] [ CPU TIME: 3267.153227 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2307705763086853 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.88462037 +# PT2 -0.70848666 0.00027864 +# rPT2 -0.56988760 0.00022413 +# +# E+PT2 -263.59310704 0.00027864 +# E+rPT2 -263.45450798 0.00022413 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.204080564037614E-002 + E = -262.884620374881 + Variance = 2.37442949120285 +/- 9.524533329287281E-004 + PT norm = 0.493157384742906 +/- 1.004784691052457E-004 + PT2 = -0.708486662388087 +/- 2.786429305232320E-004 + rPT2 = -0.569887600843604 +/- 2.241328730630820E-004 + E+PT2 = -263.593107037269 +/- 2.786429305232320E-004 + E+rPT2 = -263.454507975725 +/- 2.241328730630820E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.13365773862 + Vee = 297.370261638369 + Vecp = 0.000000000000000E+000 + T = 262.627235504932 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5982 -263.63887173 + -0.6192 -263.64018792 + -0.6343 -263.64323648 + -0.6443 -263.64923791 + -0.6519 -263.65190202 + -0.6603 -263.65117312 + -0.6682 -263.65706051 + =========== =================== + +* Number of unique alpha determinants 622 +* Number of unique beta determinants 621 + +.. >>>>> [ RES MEM : 2.445107 GB ] [ VIRT MEM : 14.887222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.029283 s ] [ CPU TIME: 3364.261055 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6994213908910751E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.8846203749 0.032041 0.222E-01 + 1 -262.9310254788 0.038035 0.851E-03 + 2 -262.9314393114 0.037660 0.239E-04 + 3 -262.9314658159 0.037900 0.549E-06 + 4 -262.9314666246 0.037885 0.120E-07 + 5 -262.9314666440 0.037884 0.314E-09 + 6 -262.9314666445 0.037883 0.104E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.446674 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.055194 s ] [ CPU TIME: 3367.575219 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.446674 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.055476 s ] [ CPU TIME: 3367.615052 s ] <<<<< .. + +* Energy of state 1 -262.9314666444544 +* S^2 of state 1 0.3788318572788068E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.446857 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.966065 s ] [ CPU TIME: 3442.857211 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.446972 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.017561 s ] [ CPU TIME: 3449.448942 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9314666444544 + +.. >>>>> [ RES MEM : 2.447041 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.056794 s ] [ CPU TIME: 3454.470769 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + +.. >>>>> [ RES MEM : 2.447041 GB ] [ VIRT MEM : 14.888447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.102092 s ] [ CPU TIME: 3460.264654 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949070006608963E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.575845 0.117E-02 2.257056 0.411E-02 0.210021 0.311E-03 2.5716 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.210141400738131 + ------- + +.. >>>>> [ RES MEM : 2.491154 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.522897 s ] [ CPU TIME: 3853.051628 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.491154 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.568496 s ] [ CPU TIME: 3858.887465 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2901418626840562 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.93146664 +# PT2 -0.64488574 0.00037734 +# rPT2 -0.53290114 0.00031181 +# +# E+PT2 -263.57635238 0.00037734 +# E+rPT2 -263.46436779 0.00031181 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.788318572788068E-002 + E = -262.931466644454 + Variance = 2.25967251858540 +/- 1.492726227672541E-003 + PT norm = 0.458411824387342 +/- 1.174160176396800E-004 + PT2 = -0.644885737964215 +/- 3.773394372376095E-004 + rPT2 = -0.532901144916506 +/- 3.118143359176454E-004 + E+PT2 = -263.576352382419 +/- 3.773394372376095E-004 + E+rPT2 = -263.464367789371 +/- 3.118143359176454E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.16553883901 + Vee = 297.315323244779 + Vecp = 0.000000000000000E+000 + T = 262.667208729335 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5699 -263.60642806 + -0.5982 -263.61917467 + -0.6192 -263.62521498 + -0.6343 -263.62974265 + -0.6443 -263.63493702 + -0.6519 -263.63800979 + -0.6603 -263.63894065 + =========== =================== + +* Number of unique alpha determinants 1085 +* Number of unique beta determinants 1085 + +.. >>>>> [ RES MEM : 2.494915 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.092131 s ] [ CPU TIME: 3925.577405 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1301028579473495E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9314666445 0.037883 0.246E-01 + 1 -262.9888857026 0.042401 0.567E-03 + 2 -262.9892973619 0.041841 0.119E-04 + 3 -262.9893135216 0.041875 0.457E-06 + 4 -262.9893141653 0.041867 0.144E-07 + 5 -262.9893141880 0.041867 0.418E-09 + 6 -262.9893141886 0.041867 0.983E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.498890 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.144009 s ] [ CPU TIME: 3932.203159 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.498890 GB ] [ VIRT MEM : 14.939293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.144312 s ] [ CPU TIME: 3932.247019 s ] <<<<< .. + +* Energy of state 1 -262.9893141886116 +* S^2 of state 1 0.4186700199065163E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.499256 GB ] [ VIRT MEM : 14.939533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.569423 s ] [ CPU TIME: 3982.377445 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.499256 GB ] [ VIRT MEM : 14.939533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.611074 s ] [ CPU TIME: 3982.644967 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9893141886116 + +.. >>>>> [ RES MEM : 2.499256 GB ] [ VIRT MEM : 14.939533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.652014 s ] [ CPU TIME: 3987.881895 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + +.. >>>>> [ RES MEM : 2.499256 GB ] [ VIRT MEM : 14.939533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.695596 s ] [ CPU TIME: 3993.462493 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085984423756599 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.563131 0.312E-03 2.119843 0.654E-03 0.176103 0.104E-03 4.6696 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.176022575477119 + ------- + +.. >>>>> [ RES MEM : 2.600864 GB ] [ VIRT MEM : 15.033516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.251102 s ] [ CPU TIME: 4693.209849 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.600864 GB ] [ VIRT MEM : 15.033516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.294474 s ] [ CPU TIME: 4698.762747 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3611278440442402 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.98931419 +# PT2 -0.57351474 0.00025621 +# rPT2 -0.48767324 0.00021786 +# +# E+PT2 -263.56282893 0.00025621 +# E+rPT2 -263.47698743 0.00021786 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.186700199065163E-002 + E = -262.989314188612 + Variance = 2.11847496173753 +/- 1.207704809298746E-003 + PT norm = 0.419550444496391 +/- 7.985786124139255E-005 + PT2 = -0.573514742016766 +/- 2.562075921799011E-004 + rPT2 = -0.487673241973342 +/- 2.178594165813154E-004 + E+PT2 = -263.562828930628 +/- 2.562075921799011E-004 + E+rPT2 = -263.476987430585 +/- 2.178594165813154E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.14199934192 + Vee = 297.204173589331 + Vecp = 0.000000000000000E+000 + T = 262.696971343530 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5329 -263.61305965 + -0.5699 -263.61035380 + -0.5982 -263.61538534 + -0.6192 -263.61936180 + -0.6343 -263.62278934 + -0.6443 -263.62659884 + -0.6519 -263.62916278 + =========== =================== + +* Number of unique alpha determinants 1839 +* Number of unique beta determinants 1839 + +.. >>>>> [ RES MEM : 2.604511 GB ] [ VIRT MEM : 15.033516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.953233 s ] [ CPU TIME: 4782.591201 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2413961291313171E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9893141886 0.041867 0.269E-01 + 1 -263.0564318132 0.046558 0.123E-02 + 2 -263.0571092225 0.045460 0.270E-04 + 3 -263.0571459275 0.045529 0.921E-06 + 4 -263.0571472596 0.045512 0.335E-07 + 5 -263.0571473107 0.045512 0.137E-08 + 6 -263.0571473127 0.045513 0.443E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.612129 GB ] [ VIRT MEM : 15.045757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.070991 s ] [ CPU TIME: 4797.624224 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.609840 GB ] [ VIRT MEM : 15.040863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.071686 s ] [ CPU TIME: 4797.718525 s ] <<<<< .. + +* Energy of state 1 -263.0571473126906 +* S^2 of state 1 0.4551263883844024E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.604412 GB ] [ VIRT MEM : 15.037903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.610812 s ] [ CPU TIME: 4856.325992 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.604412 GB ] [ VIRT MEM : 15.037903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.655231 s ] [ CPU TIME: 4862.011125 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.0571473126906 + +.. >>>>> [ RES MEM : 2.604359 GB ] [ VIRT MEM : 15.037727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.696909 s ] [ CPU TIME: 4867.346778 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.600666 GB ] [ VIRT MEM : 15.033993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.739993 s ] [ CPU TIME: 4872.857085 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10747 +* Number of fragmented tasks 507 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796485662460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.551552 0.194E-02 1.945827 0.702E-02 0.141169 0.630E-03 4.9490 + 18 -263.551948 0.440E-03 1.948586 0.233E-02 0.141233 0.107E-03 6.0975 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.141235570564322 + ------- + +.. >>>>> [ RES MEM : 2.830437 GB ] [ VIRT MEM : 15.264961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.762629 s ] [ CPU TIME: 5738.513318 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.830498 GB ] [ VIRT MEM : 15.264961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.831730 s ] [ CPU TIME: 5747.359032 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4420428945066062 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.05714731 +# PT2 -0.49480206 0.00036458 +# rPT2 -0.43356698 0.00031946 +# +# E+PT2 -263.55194938 0.00036458 +# E+rPT2 -263.49071430 0.00031946 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.551263883844024E-002 + E = -263.057147312691 + Variance = 1.94860285958751 +/- 2.004276842162093E-003 + PT norm = 0.375813212333364 +/- 1.193745541254325E-004 + PT2 = -0.494802064870106 +/- 3.645814294737931E-004 + rPT2 = -0.433566984444267 +/- 3.194620277157270E-004 + E+PT2 = -263.551949377561 +/- 3.645814294737931E-004 + E+rPT2 = -263.490714297135 +/- 3.194620277157270E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.12501265870 + Vee = 297.088568051977 + Vecp = 0.000000000000000E+000 + T = 262.727757073595 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4877 -263.60071111 + -0.5329 -263.60573678 + -0.5699 -263.60656547 + -0.5982 -263.61007420 + -0.6192 -263.61318442 + -0.6343 -263.61595708 + -0.6443 -263.61889976 + =========== =================== + +* Number of unique alpha determinants 3148 +* Number of unique beta determinants 3148 + +.. >>>>> [ RES MEM : 2.837753 GB ] [ VIRT MEM : 15.261051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.198976 s ] [ CPU TIME: 5794.171647 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4535372927784920E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0571473127 0.045513 0.271E-01 + 1 -263.1334744307 0.045590 0.111E-02 + 2 -263.1341941289 0.044371 0.305E-04 + 3 -263.1342365097 0.044512 0.896E-06 + 4 -263.1342379895 0.044504 0.325E-07 + 5 -263.1342380463 0.044504 0.132E-08 + 6 -263.1342380486 0.044504 0.501E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.851177 GB ] [ VIRT MEM : 15.287437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.395174 s ] [ CPU TIME: 5819.238882 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.848846 GB ] [ VIRT MEM : 15.282543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.395903 s ] [ CPU TIME: 5819.338244 s ] <<<<< .. + +* Energy of state 1 -263.1342380485556 +* S^2 of state 1 0.4450396839811774E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.850624 GB ] [ VIRT MEM : 15.287407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.180009 s ] [ CPU TIME: 5901.185530 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.850624 GB ] [ VIRT MEM : 15.287407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.226628 s ] [ CPU TIME: 5907.150485 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.1342380485556 + +.. >>>>> [ RES MEM : 2.852135 GB ] [ VIRT MEM : 15.287231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.271776 s ] [ CPU TIME: 5912.927707 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.848495 GB ] [ VIRT MEM : 15.283497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.314521 s ] [ CPU TIME: 5918.398026 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21978 +* Number of fragmented tasks 749 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.546100 0.193E-02 1.739726 0.120E-01 0.108792 0.352E-03 6.8679 + 19 -263.546207 0.617E-03 1.742379 0.288E-02 0.108676 0.157E-03 8.2503 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.108664143512184 + ------- + +.. >>>>> [ RES MEM : 3.267212 GB ] [ VIRT MEM : 15.692322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.566979 s ] [ CPU TIME: 7178.311226 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.267212 GB ] [ VIRT MEM : 15.692322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.609478 s ] [ CPU TIME: 7183.753212 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5308907829522582 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.13423805 +# PT2 -0.41202429 0.00053671 +# rPT2 -0.37164031 0.00048410 +# +# E+PT2 -263.54626234 0.00053671 +# E+rPT2 -263.50587836 0.00048410 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.450396839811774E-002 + E = -263.134238048556 + Variance = 1.74321819749843 +/- 2.593365950909616E-003 + PT norm = 0.329642447982938 +/- 2.032899258462891E-004 + PT2 = -0.412024290362630 +/- 5.367082833452572E-004 + rPT2 = -0.371640313952394 +/- 4.841035822129111E-004 + E+PT2 = -263.546262338918 +/- 5.367082833452572E-004 + E+rPT2 = -263.505878362508 +/- 4.841035822129111E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.11550556957 + Vee = 296.970148583737 + Vecp = 0.000000000000000E+000 + T = 262.759578716836 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4336 -263.59688242 + -0.4877 -263.59845525 + -0.5329 -263.60158129 + -0.5699 -263.60294177 + -0.5982 -263.60556326 + -0.6192 -263.60799969 + -0.6343 -263.61021539 + =========== =================== + +* Number of unique alpha determinants 5513 +* Number of unique beta determinants 5513 + +.. >>>>> [ RES MEM : 3.270378 GB ] [ VIRT MEM : 15.692322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.899234 s ] [ CPU TIME: 7220.777260 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8645398169755936E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1342380486 0.044504 0.259E-01 + 1 -263.2155610144 0.039910 0.107E-02 + 2 -263.2163406840 0.038754 0.357E-04 + 3 -263.2163948304 0.038858 0.861E-06 + 4 -263.2163963845 0.038834 0.312E-07 + 5 -263.2163964416 0.038831 0.102E-08 + 6 -263.2163964436 0.038830 0.374E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.298176 GB ] [ VIRT MEM : 15.746044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.305570 s ] [ CPU TIME: 7272.766628 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.288525 GB ] [ VIRT MEM : 15.724556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.307322 s ] [ CPU TIME: 7272.995436 s ] <<<<< .. + +* Energy of state 1 -263.2163964435648 +* S^2 of state 1 0.3883035495390548E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.269951 GB ] [ VIRT MEM : 15.704975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.339211 s ] [ CPU TIME: 7370.278651 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.269951 GB ] [ VIRT MEM : 15.704975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.389094 s ] [ CPU TIME: 7376.661045 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.2163964435648 + +.. >>>>> [ RES MEM : 3.270866 GB ] [ VIRT MEM : 15.704975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.434479 s ] [ CPU TIME: 7382.469810 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.270866 GB ] [ VIRT MEM : 15.704975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.476750 s ] [ CPU TIME: 7387.880004 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 58301 +* Number of fragmented tasks 14092 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.545606 0.540E-03 1.505191 0.262E-02 0.079753 0.711E-04 8.4477 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.969774282051219E-002 + ------- + +.. >>>>> [ RES MEM : 3.802799 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.171318 s ] [ CPU TIME: 8571.938688 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.802799 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.216044 s ] [ CPU TIME: 8577.661232 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6223078061346540 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.21639644 +# PT2 -0.32944396 0.00061447 +# rPT2 -0.30512609 0.00056912 +# +# E+PT2 -263.54584040 0.00061447 +# E+rPT2 -263.52152254 0.00056912 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.883035495390548E-002 + E = -263.216396443565 + Variance = 1.50884720194260 +/- 3.963733726495601E-003 + PT norm = 0.282307886571580 +/- 2.817875469426776E-004 + PT2 = -0.329443955003185 +/- 6.144729434692242E-004 + rPT2 = -0.305126094033107 +/- 5.691157062753752E-004 + E+PT2 = -263.545840398568 +/- 6.144729434692242E-004 + E+rPT2 = -263.521522537598 +/- 5.691157062753752E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.15400503819 + Vee = 296.865206400368 + Vecp = 0.000000000000000E+000 + T = 262.820861973810 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3716 -263.59328834 + -0.4336 -263.59479316 + -0.4877 -263.59620348 + -0.5329 -263.59842450 + -0.5699 -263.59975744 + -0.5982 -263.60177582 + -0.6192 -263.60369310 + =========== =================== + +* Number of unique alpha determinants 10411 +* Number of unique beta determinants 10411 + +.. >>>>> [ RES MEM : 3.808971 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.209922 s ] [ CPU TIME: 8709.702909 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1695363074541092 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2163964436 0.038830 0.227E-01 + 1 -263.2963452833 0.028807 0.937E-03 + 2 -263.2971140761 0.027831 0.297E-04 + 3 -263.2971603720 0.027751 0.966E-06 + 4 -263.2971621462 0.027724 0.339E-07 + 5 -263.2971622100 0.027720 0.129E-08 + 6 -263.2971622124 0.027720 0.534E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.876518 GB ] [ VIRT MEM : 16.325085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.737278 s ] [ CPU TIME: 8904.733370 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.847214 GB ] [ VIRT MEM : 16.260624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.741528 s ] [ CPU TIME: 8905.280713 s ] <<<<< .. + +* Energy of state 1 -263.2971622124159 +* S^2 of state 1 0.2771995323989767E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.806133 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.623708 s ] [ CPU TIME: 8999.572622 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.807499 GB ] [ VIRT MEM : 16.217651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.680410 s ] [ CPU TIME: 9006.829346 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.2971622124159 + +.. >>>>> [ RES MEM : 3.822144 GB ] [ VIRT MEM : 16.231174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.735563 s ] [ CPU TIME: 9013.888179 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.822144 GB ] [ VIRT MEM : 16.231174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.778404 s ] [ CPU TIME: 9019.370740 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 138264 +* Number of fragmented tasks 23618 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.548154 0.326E-03 1.254397 0.878E-02 0.055393 0.103E-03 8.8799 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.571507773904265E-002 + ------- + +.. >>>>> [ RES MEM : 4.866989 GB ] [ VIRT MEM : 17.324684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.315647 s ] [ CPU TIME: 10281.330006 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.866989 GB ] [ VIRT MEM : 17.324684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.396246 s ] [ CPU TIME: 10291.713837 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7093312168821686 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.29716221 +# PT2 -0.25243171 0.00103654 +# rPT2 -0.23910970 0.00098184 +# +# E+PT2 -263.54959392 0.00103654 +# E+rPT2 -263.53627191 0.00098184 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.771995323989767E-002 + E = -263.297162212416 + Variance = 1.25997633749019 +/- 6.487673074332969E-003 + PT norm = 0.236040415478033 +/- 4.900695485399460E-004 + PT2 = -0.252431710681494 +/- 1.036542718088444E-003 + rPT2 = -0.239109695413379 +/- 9.818394564453325E-004 + E+PT2 = -263.549593923097 +/- 1.036542718088444E-003 + E+rPT2 = -263.536271907829 +/- 9.818394564453325E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.21736270998 + Vee = 296.779777732994 + Vecp = 0.000000000000000E+000 + T = 262.888882544125 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3051 -263.58969375 + -0.3716 -263.59123983 + -0.4336 -263.59264400 + -0.4877 -263.59393232 + -0.5329 -263.59566054 + -0.5699 -263.59686764 + -0.5982 -263.59847348 + =========== =================== + +* Number of unique alpha determinants 20811 +* Number of unique beta determinants 20813 + +.. >>>>> [ RES MEM : 4.892555 GB ] [ VIRT MEM : 17.325745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.248023 s ] [ CPU TIME: 10504.914504 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3388818129897118 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2971622124 0.027720 0.173E-01 + 1 -263.3646548637 0.015271 0.648E-03 + 2 -263.3652445174 0.014697 0.318E-04 + 3 -263.3653002053 0.014645 0.680E-06 + 4 -263.3653017904 0.014622 0.301E-07 + 5 -263.3653018531 0.014617 0.109E-08 + 6 -263.3653018555 0.014617 0.391E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.023750 GB ] [ VIRT MEM : 17.540600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.026745 s ] [ CPU TIME: 11205.534048 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.887150 GB ] [ VIRT MEM : 17.325745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.042098 s ] [ CPU TIME: 11207.510467 s ] <<<<< .. + +* Energy of state 1 -263.3653018555192 +* S^2 of state 1 0.1461679263570761E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.877239 GB ] [ VIRT MEM : 17.325745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.737273 s ] [ CPU TIME: 11310.854706 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.878727 GB ] [ VIRT MEM : 17.325745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.806239 s ] [ CPU TIME: 11319.681176 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3653018555192 + +.. >>>>> [ RES MEM : 4.901333 GB ] [ VIRT MEM : 17.347237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.877034 s ] [ CPU TIME: 11328.741671 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.901333 GB ] [ VIRT MEM : 17.347237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.919977 s ] [ CPU TIME: 11334.236041 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 296162 +* Number of fragmented tasks 35757 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310341179371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.559316 0.317E-02 1.063250 0.137E-01 0.038782 0.741E-03 8.3507 + 13 -263.558004 0.683E-03 1.055147 0.369E-02 0.038594 0.160E-03 9.7647 + 15 -263.558260 0.619E-03 1.056320 0.333E-02 0.038653 0.144E-03 12.3102 + 20 -263.558655 0.694E-03 1.057519 0.465E-02 0.038768 0.141E-03 13.5639 + 23 -263.558467 0.662E-03 1.055545 0.431E-02 0.038771 0.138E-03 15.1939 + 26 -263.558488 0.671E-03 1.055772 0.410E-02 0.038772 0.139E-03 16.4379 + 28 -263.558761 0.651E-03 1.057893 0.409E-02 0.038805 0.131E-03 17.5842 + 30 -263.558789 0.615E-03 1.057875 0.385E-02 0.038824 0.125E-03 19.3020 + 31 -263.558766 0.595E-03 1.057577 0.373E-02 0.038819 0.121E-03 20.3352 + 34 -263.558801 0.541E-03 1.058549 0.338E-02 0.038791 0.110E-03 21.3464 + 37 -263.558961 0.522E-03 1.059244 0.322E-02 0.038824 0.107E-03 22.6004 + 39 -263.559096 0.506E-03 1.061072 0.333E-02 0.038827 0.102E-03 23.6822 + 41 -263.558994 0.520E-03 1.059998 0.341E-02 0.038824 0.101E-03 24.8657 + 44 -263.558934 0.489E-03 1.059956 0.320E-02 0.038808 0.951E-04 25.9558 + 46 -263.558884 0.484E-03 1.059657 0.315E-02 0.038796 0.937E-04 27.4550 + 50 -263.558950 0.448E-03 1.059704 0.290E-02 0.038823 0.891E-04 28.6412 + 53 -263.558996 0.424E-03 1.060528 0.276E-02 0.038821 0.838E-04 29.7663 + 55 -263.558909 0.414E-03 1.060276 0.267E-02 0.038796 0.826E-04 30.7947 + 59 -263.558672 0.429E-03 1.058956 0.273E-02 0.038753 0.835E-04 31.8176 + 63 -263.558429 0.409E-03 1.057585 0.270E-02 0.038704 0.769E-04 33.4263 + 68 -263.558437 0.387E-03 1.057223 0.257E-02 0.038714 0.722E-04 34.4302 + 71 -263.558331 0.376E-03 1.056649 0.248E-02 0.038691 0.706E-04 35.6822 + 74 -263.558490 0.372E-03 1.058013 0.251E-02 0.038709 0.685E-04 36.6909 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.871576268127751E-002 + ------- + +.. >>>>> [ RES MEM : 6.073429 GB ] [ VIRT MEM : 18.732544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.500497 s ] [ CPU TIME: 16113.502095 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.073429 GB ] [ VIRT MEM : 18.732544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.546016 s ] [ CPU TIME: 16119.325051 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7779655349661211 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.36530186 +# PT2 -0.19318372 0.00036732 +# rPT2 -0.18598324 0.00035363 +# +# E+PT2 -263.55848558 0.00036732 +# E+rPT2 -263.55128509 0.00035363 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.461679263570761E-002 + E = -263.365301855519 + Variance = 1.05774237697241 +/- 2.492248560116059E-003 + PT norm = 0.196763214756411 +/- 1.726864208136398E-004 + PT2 = -0.193183721532840 +/- 3.673215382115090E-004 + rPT2 = -0.185983238604339 +/- 3.536304650497722E-004 + E+PT2 = -263.558485577052 +/- 3.673215382115090E-004 + E+rPT2 = -263.551285094124 +/- 3.536304650497722E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.29793388533 + Vee = 296.729019881244 + Vecp = 0.000000000000000E+000 + T = 262.952071928127 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2391 -263.60384273 + -0.3051 -263.59690845 + -0.3716 -263.59533297 + -0.4336 -263.59517927 + -0.4877 -263.59553821 + -0.5329 -263.59646070 + -0.5699 -263.59719598 + =========== =================== + +* Number of unique alpha determinants 44928 +* Number of unique beta determinants 44927 + +.. >>>>> [ RES MEM : 4.636234 GB ] [ VIRT MEM : 17.066914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.715919 s ] [ CPU TIME: 16369.817009 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6949520446360111 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3653018555 0.014617 0.101E-01 + 1 -263.4076257153 0.004179 0.229E-03 + 2 -263.4079253020 0.004008 0.216E-04 + 3 -263.4079559500 0.003983 0.412E-06 + 4 -263.4079569968 0.003976 0.190E-07 + 5 -263.4079570409 0.003974 0.765E-09 + 6 -263.4079570427 0.003974 0.334E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.381771 GB ] [ VIRT MEM : 16.967865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.387396 s ] [ CPU TIME: 17518.113011 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.108414 GB ] [ VIRT MEM : 16.538166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.411272 s ] [ CPU TIME: 17521.169120 s ] <<<<< .. + +* Energy of state 1 -263.4079570426823 +* S^2 of state 1 0.3974234089391885E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.086346 GB ] [ VIRT MEM : 16.520397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.611840 s ] [ CPU TIME: 17613.681058 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.078526 GB ] [ VIRT MEM : 16.512577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.743144 s ] [ CPU TIME: 17630.484555 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4079570426823 + +.. >>>>> [ RES MEM : 4.132519 GB ] [ VIRT MEM : 16.563145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.859797 s ] [ CPU TIME: 17645.417606 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.132519 GB ] [ VIRT MEM : 16.563145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.903243 s ] [ CPU TIME: 17650.978920 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 573404 +* Number of fragmented tasks 46220 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236413300037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.562969 0.241E-02 0.907269 0.269E-01 0.028840 0.138E-04 12.9060 + 8 -263.563246 0.102E-02 0.908702 0.954E-02 0.028885 0.134E-03 14.6343 + 9 -263.563501 0.902E-03 0.909694 0.779E-02 0.028934 0.133E-03 16.5135 + 11 -263.563853 0.764E-03 0.912095 0.649E-02 0.028993 0.118E-03 18.3945 + 12 -263.564115 0.746E-03 0.914895 0.657E-02 0.029011 0.109E-03 19.8781 + 13 -263.564086 0.685E-03 0.914627 0.604E-02 0.029002 0.100E-03 21.2628 + 14 -263.564346 0.687E-03 0.917515 0.631E-02 0.029016 0.936E-04 22.8940 + 15 -263.564141 0.672E-03 0.916148 0.603E-02 0.028977 0.954E-04 25.6846 + 18 -263.564245 0.696E-03 0.915383 0.612E-02 0.029032 0.962E-04 27.1521 + 19 -263.564396 0.675E-03 0.916529 0.590E-02 0.029060 0.954E-04 28.8594 + 20 -263.564280 0.634E-03 0.915778 0.561E-02 0.029056 0.839E-04 32.7039 + 24 -263.563962 0.567E-03 0.912821 0.507E-02 0.029039 0.773E-04 36.0625 + 27 -263.564150 0.598E-03 0.914476 0.513E-02 0.029041 0.797E-04 38.2440 + 28 -263.564371 0.618E-03 0.915253 0.500E-02 0.029096 0.948E-04 39.6776 + 29 -263.564556 0.625E-03 0.916316 0.494E-02 0.029134 0.992E-04 41.6352 + 30 -263.564647 0.610E-03 0.916622 0.478E-02 0.029155 0.981E-04 43.1519 + 32 -263.564429 0.605E-03 0.915149 0.467E-02 0.029114 0.979E-04 45.3097 + 33 -263.564534 0.579E-03 0.915822 0.438E-02 0.029127 0.980E-04 46.3331 + 34 -263.564694 0.584E-03 0.916656 0.433E-02 0.029158 0.100E-03 47.8139 + 35 -263.564603 0.574E-03 0.916423 0.421E-02 0.029133 0.101E-03 49.8888 + 38 -263.564482 0.575E-03 0.915657 0.425E-02 0.029114 0.975E-04 52.7280 + 41 -263.564510 0.552E-03 0.916347 0.419E-02 0.029104 0.917E-04 57.0516 + 44 -263.564520 0.515E-03 0.916115 0.392E-02 0.029104 0.855E-04 58.1528 + 45 -263.564421 0.523E-03 0.915541 0.384E-02 0.029088 0.889E-04 59.3785 + 47 -263.564369 0.510E-03 0.915024 0.375E-02 0.029081 0.867E-04 60.8825 + 49 -263.564371 0.495E-03 0.914957 0.360E-02 0.029085 0.856E-04 62.3043 + 50 -263.564427 0.488E-03 0.915204 0.353E-02 0.029099 0.851E-04 63.7165 + 52 -263.564487 0.475E-03 0.915619 0.343E-02 0.029108 0.832E-04 65.8236 + 54 -263.564280 0.483E-03 0.914334 0.344E-02 0.029071 0.842E-04 67.1065 + 55 -263.564470 0.434E-03 0.915102 0.318E-02 0.029120 0.750E-04 69.1799 + 60 -263.564501 0.421E-03 0.915592 0.308E-02 0.029119 0.748E-04 70.4802 + 61 -263.564548 0.416E-03 0.916219 0.309E-02 0.029119 0.736E-04 71.5838 + 63 -263.564617 0.406E-03 0.916713 0.303E-02 0.029132 0.718E-04 74.0083 + 68 -263.564491 0.376E-03 0.915869 0.287E-02 0.029104 0.645E-04 75.7717 + 69 -263.564525 0.372E-03 0.916468 0.289E-02 0.029101 0.636E-04 76.8678 + 71 -263.564553 0.364E-03 0.916463 0.281E-02 0.029112 0.630E-04 78.5261 + 74 -263.564612 0.352E-03 0.917196 0.273E-02 0.029112 0.611E-04 80.2675 + 75 -263.564704 0.360E-03 0.917828 0.277E-02 0.029127 0.622E-04 81.3019 + 77 -263.564701 0.351E-03 0.917575 0.272E-02 0.029133 0.607E-04 83.0110 + 78 -263.564697 0.347E-03 0.917678 0.268E-02 0.029129 0.600E-04 85.2859 + 82 -263.564614 0.328E-03 0.917003 0.253E-02 0.029117 0.583E-04 86.6846 + 83 -263.564608 0.324E-03 0.917064 0.250E-02 0.029115 0.576E-04 88.7776 + 87 -263.564659 0.315E-03 0.917538 0.244E-02 0.029122 0.557E-04 90.9127 + 89 -263.564643 0.310E-03 0.917495 0.238E-02 0.029120 0.552E-04 93.4698 + 91 -263.564614 0.304E-03 0.917419 0.233E-02 0.029113 0.542E-04 94.9505 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.910919560900867E-002 + ------- + +.. >>>>> [ RES MEM : 4.723629 GB ] [ VIRT MEM : 17.224060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.979584 s ] [ CPU TIME: 29937.214802 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.723629 GB ] [ VIRT MEM : 17.224060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 266.051707 s ] [ CPU TIME: 29946.444515 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8202417314013769 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40795704 +# PT2 -0.15658793 0.00029569 +# rPT2 -0.15215872 0.00028732 +# +# E+PT2 -263.56454498 0.00029569 +# E+rPT2 -263.56011576 0.00028732 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.974234089391885E-003 + E = -263.407957042682 + Variance = 0.916685778080787 +/- 2.270171306831450E-003 + PT norm = 0.170614171770720 +/- 1.569393906854388E-004 + PT2 = -0.156587933972126 +/- 2.956881190750382E-004 + rPT2 = -0.152158716140380 +/- 2.873243386966873E-004 + E+PT2 = -263.564544976654 +/- 2.956881190750382E-004 + E+rPT2 = -263.560115758823 +/- 2.873243386966873E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.34393503518 + Vee = 296.696998612532 + Vecp = 0.000000000000000E+000 + T = 262.987439159527 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1860 -263.59984027 + -0.2391 -263.60213254 + -0.3051 -263.59836702 + -0.3716 -263.59687246 + -0.4336 -263.59644272 + -0.4877 -263.59650543 + -0.5329 -263.59706892 + =========== =================== + +* Number of unique alpha determinants 85862 +* Number of unique beta determinants 85891 + +.. >>>>> [ RES MEM : 4.553368 GB ] [ VIRT MEM : 16.857845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.739434 s ] [ CPU TIME: 30396.872244 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.368948504328728 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4079570427 0.003974 0.389E-02 + 1 -263.4238012952 0.001873 0.214E-03 + 2 -263.4241576951 0.001949 0.170E-04 + 3 -263.4242037372 0.002055 0.149E-05 + 4 -263.4242072449 0.002075 0.123E-06 + 5 -263.4242075143 0.002076 0.796E-08 + 6 -263.4242075331 0.002076 0.556E-09 + 7 -263.4242075344 0.002077 0.416E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.132454 GB ] [ VIRT MEM : 17.708832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.224004 s ] [ CPU TIME: 32778.939206 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.556435 GB ] [ VIRT MEM : 16.849445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.270073 s ] [ CPU TIME: 32784.835273 s ] <<<<< .. + +* Energy of state 1 -263.4242075344162 +* S^2 of state 1 0.2076601458313931E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.557476 GB ] [ VIRT MEM : 16.849445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 294.888968 s ] [ CPU TIME: 32939.423151 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.534985 GB ] [ VIRT MEM : 16.814053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.123812 s ] [ CPU TIME: 32960.747213 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4242075344162 + +.. >>>>> [ RES MEM : 4.647305 GB ] [ VIRT MEM : 16.919617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.318084 s ] [ CPU TIME: 32985.610954 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.647305 GB ] [ VIRT MEM : 16.919617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.363574 s ] [ CPU TIME: 32991.434997 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 1141648 +* Number of fragmented tasks 50976 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615487515926 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.564236 0.151E-02 0.832615 0.171E-01 0.025368 0.110E-03 25.3139 + 4 -263.563385 0.138E-02 0.829167 0.121E-01 0.025191 0.207E-03 29.9488 + 5 -263.564539 0.163E-02 0.836181 0.118E-01 0.025385 0.264E-03 34.0471 + 6 -263.564720 0.133E-02 0.840456 0.105E-01 0.025314 0.226E-03 39.0775 + 7 -263.565430 0.134E-02 0.842748 0.915E-02 0.025498 0.270E-03 44.8727 + 8 -263.565358 0.115E-02 0.842141 0.790E-02 0.025500 0.232E-03 51.9643 + 9 -263.565736 0.108E-02 0.845706 0.785E-02 0.025517 0.204E-03 57.2868 + 10 -263.565760 0.965E-03 0.846819 0.709E-02 0.025478 0.187E-03 60.9877 + 11 -263.566130 0.930E-03 0.849524 0.716E-02 0.025546 0.169E-03 63.6843 + 12 -263.566475 0.918E-03 0.852980 0.742E-02 0.025580 0.158E-03 69.5024 + 13 -263.566297 0.862E-03 0.850271 0.735E-02 0.025595 0.146E-03 75.3409 + 14 -263.566682 0.889E-03 0.851948 0.700E-02 0.025692 0.168E-03 80.4098 + 15 -263.566826 0.839E-03 0.852031 0.651E-02 0.025746 0.165E-03 88.2812 + 17 -263.567289 0.804E-03 0.854219 0.595E-02 0.025836 0.162E-03 89.7646 + 18 -263.567212 0.761E-03 0.854280 0.560E-02 0.025804 0.156E-03 95.8657 + 19 -263.567283 0.723E-03 0.854606 0.531E-02 0.025820 0.149E-03 101.1002 + 20 -263.567472 0.712E-03 0.856243 0.530E-02 0.025832 0.141E-03 107.0410 + 21 -263.567263 0.709E-03 0.855109 0.516E-02 0.025792 0.140E-03 108.3656 + 22 -263.567197 0.664E-03 0.855208 0.485E-02 0.025754 0.126E-03 114.5815 + 23 -263.567291 0.641E-03 0.856318 0.476E-02 0.025755 0.120E-03 116.4044 + 24 -263.567402 0.623E-03 0.857000 0.461E-02 0.025770 0.116E-03 122.1645 + 25 -263.567394 0.598E-03 0.857457 0.444E-02 0.025753 0.113E-03 125.9236 + 26 -263.567387 0.574E-03 0.857900 0.429E-02 0.025744 0.109E-03 130.1298 + 27 -263.567523 0.569E-03 0.859233 0.434E-02 0.025757 0.105E-03 135.3947 + 28 -263.567641 0.561E-03 0.859944 0.424E-02 0.025778 0.104E-03 138.3412 + 29 -263.567782 0.560E-03 0.860835 0.419E-02 0.025799 0.102E-03 143.0194 + 30 -263.567717 0.544E-03 0.860972 0.405E-02 0.025772 0.102E-03 149.0613 + 31 -263.567641 0.532E-03 0.860458 0.395E-02 0.025760 0.997E-04 152.7666 + 32 -263.567632 0.515E-03 0.860432 0.382E-02 0.025759 0.965E-04 158.3953 + 33 -263.567926 0.580E-03 0.862563 0.428E-02 0.025801 0.103E-03 161.4790 + 34 -263.568024 0.572E-03 0.863434 0.414E-02 0.025805 0.104E-03 167.4357 + 35 -263.568145 0.569E-03 0.863878 0.404E-02 0.025837 0.106E-03 170.9192 + 36 -263.567976 0.578E-03 0.862476 0.417E-02 0.025815 0.105E-03 174.5237 + 37 -263.567891 0.569E-03 0.861942 0.409E-02 0.025800 0.104E-03 177.3316 + 38 -263.567866 0.554E-03 0.861256 0.404E-02 0.025809 0.101E-03 181.3126 + 39 -263.567864 0.540E-03 0.861490 0.394E-02 0.025803 0.988E-04 184.1205 + 40 -263.567881 0.526E-03 0.861632 0.385E-02 0.025802 0.963E-04 187.6233 + 41 -263.567962 0.520E-03 0.862289 0.381E-02 0.025817 0.950E-04 192.1155 + 42 -263.568094 0.524E-03 0.863044 0.379E-02 0.025843 0.965E-04 197.4454 + 43 -263.568140 0.514E-03 0.863531 0.374E-02 0.025849 0.944E-04 203.5670 + 45 -263.568129 0.500E-03 0.863779 0.367E-02 0.025840 0.911E-04 208.9078 + 47 -263.567944 0.496E-03 0.862855 0.357E-02 0.025798 0.923E-04 215.0809 + 48 -263.567991 0.488E-03 0.863818 0.363E-02 0.025793 0.905E-04 218.9894 + 49 -263.568024 0.479E-03 0.864312 0.359E-02 0.025788 0.887E-04 220.4498 + 50 -263.567984 0.471E-03 0.864327 0.352E-02 0.025774 0.880E-04 226.3026 + 51 -263.568041 0.465E-03 0.864865 0.349E-02 0.025780 0.865E-04 231.7321 + 52 -263.568060 0.457E-03 0.864771 0.342E-02 0.025788 0.852E-04 233.0176 + 53 -263.567991 0.453E-03 0.864304 0.339E-02 0.025775 0.845E-04 235.8398 + 54 -263.567954 0.428E-03 0.864698 0.328E-02 0.025750 0.790E-04 241.2186 + 55 -263.568010 0.424E-03 0.865301 0.328E-02 0.025754 0.777E-04 243.2665 + 56 -263.567945 0.421E-03 0.865052 0.323E-02 0.025738 0.780E-04 244.4446 + 58 -263.567942 0.408E-03 0.865151 0.312E-02 0.025734 0.758E-04 249.9738 + 60 -263.568050 0.404E-03 0.866147 0.310E-02 0.025748 0.743E-04 253.8906 + 61 -263.568116 0.403E-03 0.866697 0.310E-02 0.025758 0.737E-04 257.3044 + 62 -263.568223 0.411E-03 0.867513 0.316E-02 0.025771 0.737E-04 259.5771 + 63 -263.568211 0.404E-03 0.867607 0.311E-02 0.025764 0.728E-04 265.3348 + 65 -263.568068 0.410E-03 0.866948 0.315E-02 0.025737 0.702E-04 268.0675 + 67 -263.568040 0.402E-03 0.866497 0.311E-02 0.025737 0.685E-04 270.3522 + 68 -263.568071 0.397E-03 0.866950 0.310E-02 0.025736 0.675E-04 272.7871 + 69 -263.568017 0.395E-03 0.866638 0.307E-02 0.025726 0.673E-04 279.8380 + 71 -263.568026 0.384E-03 0.866897 0.299E-02 0.025723 0.655E-04 282.5806 + 73 -263.568045 0.376E-03 0.866992 0.291E-02 0.025726 0.641E-04 285.6958 + 74 -263.568019 0.372E-03 0.866731 0.288E-02 0.025723 0.633E-04 292.5680 + 76 -263.567991 0.363E-03 0.866526 0.282E-02 0.025717 0.618E-04 294.9078 + 77 -263.568002 0.359E-03 0.866717 0.279E-02 0.025715 0.611E-04 299.9737 + 78 -263.568022 0.355E-03 0.866875 0.276E-02 0.025718 0.603E-04 304.5936 + 80 -263.568088 0.349E-03 0.867331 0.271E-02 0.025725 0.595E-04 309.3597 + 82 -263.568148 0.342E-03 0.867826 0.263E-02 0.025730 0.586E-04 314.7927 + 84 -263.568114 0.336E-03 0.867579 0.262E-02 0.025724 0.576E-04 318.9165 + 85 -263.568137 0.333E-03 0.867687 0.259E-02 0.025729 0.571E-04 323.1821 + 86 -263.568174 0.331E-03 0.867881 0.256E-02 0.025736 0.569E-04 325.8010 + 87 -263.568217 0.330E-03 0.868052 0.254E-02 0.025746 0.570E-04 331.0875 + 89 -263.568255 0.324E-03 0.868296 0.249E-02 0.025752 0.559E-04 332.5390 + 91 -263.568292 0.321E-03 0.868797 0.247E-02 0.025751 0.553E-04 339.8497 + 92 -263.568289 0.317E-03 0.868900 0.244E-02 0.025747 0.549E-04 341.2646 + 93 -263.568269 0.314E-03 0.868831 0.242E-02 0.025741 0.546E-04 346.0721 + 95 -263.568297 0.308E-03 0.869004 0.237E-02 0.025745 0.535E-04 349.2833 + 96 -263.568339 0.303E-03 0.869061 0.233E-02 0.025758 0.522E-04 351.7077 + 97 -263.568338 0.300E-03 0.869248 0.232E-02 0.025753 0.519E-04 354.3235 + 98 -263.568329 0.297E-03 0.869223 0.229E-02 0.025752 0.514E-04 356.5541 + 100 -263.568319 0.291E-03 0.869151 0.225E-02 0.025749 0.504E-04 360.4529 + 101 -263.568406 0.301E-03 0.869882 0.234E-02 0.025760 0.512E-04 361.8892 + 103 -263.568365 0.301E-03 0.869573 0.235E-02 0.025757 0.506E-04 369.7181 + 105 -263.568410 0.298E-03 0.869739 0.232E-02 0.025767 0.508E-04 372.9305 + 106 -263.568354 0.300E-03 0.869289 0.234E-02 0.025760 0.508E-04 377.8091 + 109 -263.568372 0.295E-03 0.869321 0.229E-02 0.025764 0.502E-04 379.5550 + 110 -263.568436 0.293E-03 0.869808 0.228E-02 0.025772 0.491E-04 381.1768 + 111 -263.568455 0.291E-03 0.870009 0.227E-02 0.025772 0.487E-04 385.6118 + 113 -263.568526 0.291E-03 0.870481 0.226E-02 0.025784 0.487E-04 391.1411 + 114 -263.568574 0.292E-03 0.870811 0.226E-02 0.025792 0.489E-04 394.8151 + 115 -263.568567 0.290E-03 0.870806 0.224E-02 0.025790 0.485E-04 396.2956 + 117 -263.568555 0.285E-03 0.870736 0.221E-02 0.025788 0.479E-04 398.2999 + 118 -263.568513 0.286E-03 0.870537 0.220E-02 0.025780 0.482E-04 400.8429 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.577498523951987E-002 + ------- + +.. >>>>> [ RES MEM : 4.702374 GB ] [ VIRT MEM : 17.136917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 701.020494 s ] [ CPU TIME: 84376.697302 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.614094 GB ] [ VIRT MEM : 17.040455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 701.104348 s ] [ CPU TIME: 84387.429041 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8347561913835729 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42420753 +# PT2 -0.14428301 0.00028412 +# rPT2 -0.14065756 0.00027698 +# +# E+PT2 -263.56849054 0.00028412 +# E+rPT2 -263.56486510 0.00027698 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.076601458313931E-003 + E = -263.424207534416 + Variance = 0.870407476291270 +/- 2.184301957946953E-003 + PT norm = 0.160545897610371 +/- 1.494159680162985E-004 + PT2 = -0.144283008599052 +/- 2.841166762547931E-004 + rPT2 = -0.140657562014307 +/- 2.769775831377399E-004 + E+PT2 = -263.568490543015 +/- 2.841166762547931E-004 + E+rPT2 = -263.564865096430 +/- 2.769775831377399E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.35821395605 + Vee = 296.674941512291 + Vecp = 0.000000000000000E+000 + T = 263.007524688904 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1522 -263.62294885 + -0.1860 -263.60517866 + -0.2391 -263.60416195 + -0.3051 -263.60040889 + -0.3716 -263.59869212 + -0.4336 -263.59801532 + -0.4877 -263.59785457 + =========== =================== + +* Number of unique alpha determinants 137414 +* Number of unique beta determinants 137431 + +.. >>>>> [ RES MEM : 3.451653 GB ] [ VIRT MEM : 15.865517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 708.649107 s ] [ CPU TIME: 85189.323724 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.557447314262390 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4242075344 0.002077 0.204E-02 + 1 -263.4327666665 0.002488 0.172E-03 + 2 -263.4331166754 0.002680 0.213E-04 + 3 -263.4331805171 0.002770 0.261E-05 + 4 -263.4331866718 0.002790 0.252E-06 + 5 -263.4331872883 0.002793 0.278E-07 + 6 -263.4331873624 0.002796 0.323E-08 + 7 -263.4331873704 0.002796 0.322E-09 + 8 -263.4331873712 0.002797 0.312E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.925335 GB ] [ VIRT MEM : 17.861134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.704594 s ] [ CPU TIME: 90101.104355 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.714363 GB ] [ VIRT MEM : 16.142372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.817883 s ] [ CPU TIME: 90115.602806 s ] <<<<< .. + +* Energy of state 1 -263.4331873711986 +* S^2 of state 1 0.2796652060437907E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.392296 GB ] [ VIRT MEM : 15.809303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 757.149591 s ] [ CPU TIME: 90289.658457 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.226341 GB ] [ VIRT MEM : 15.553188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 757.581802 s ] [ CPU TIME: 90344.979508 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4331873711986 + +.. >>>>> [ RES MEM : 3.422661 GB ] [ VIRT MEM : 15.731743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 757.992848 s ] [ CPU TIME: 90397.590710 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.432465 GB ] [ VIRT MEM : 15.742489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 758.044322 s ] [ CPU TIME: 90404.178264 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* Number of tasks 2115886 +* Number of fragmented tasks 53897 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199166074395 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.573018 0.448E-03 0.850134 0.366E-02 0.024688 0.216E-03 93.2203 + 4 -263.571752 0.142E-02 0.843548 0.762E-02 0.024402 0.345E-03 114.5067 + 5 -263.571962 0.110E-02 0.847891 0.736E-02 0.024352 0.267E-03 141.9690 + 6 -263.572610 0.112E-02 0.856142 0.105E-01 0.024355 0.215E-03 162.1978 + 7 -263.572404 0.963E-03 0.858129 0.905E-02 0.024250 0.211E-03 185.0248 + 8 -263.571268 0.144E-02 0.850338 0.112E-01 0.024066 0.264E-03 208.8518 + 9 -263.571010 0.132E-02 0.848715 0.101E-01 0.024039 0.238E-03 233.7740 + 10 -263.570981 0.118E-02 0.848459 0.900E-02 0.024045 0.212E-03 243.0115 + 11 -263.571294 0.111E-02 0.852488 0.911E-02 0.024039 0.191E-03 259.9158 + 12 -263.571225 0.101E-02 0.849792 0.874E-02 0.024085 0.180E-03 282.8092 + 13 -263.571682 0.104E-02 0.851758 0.827E-02 0.024187 0.196E-03 303.2037 + 14 -263.571824 0.972E-03 0.852789 0.772E-02 0.024209 0.182E-03 325.3436 + 15 -263.571772 0.905E-03 0.852941 0.718E-02 0.024185 0.171E-03 347.2398 + 16 -263.571563 0.872E-03 0.850963 0.700E-02 0.024166 0.161E-03 350.9422 + 17 -263.571642 0.822E-03 0.850363 0.660E-02 0.024212 0.158E-03 368.0800 + 18 -263.571610 0.765E-03 0.850541 0.604E-02 0.024188 0.146E-03 389.3433 + 19 -263.571650 0.724E-03 0.851695 0.583E-02 0.024167 0.140E-03 411.6111 + 20 -263.571536 0.696E-03 0.850990 0.557E-02 0.024148 0.134E-03 436.1405 + 21 -263.571582 0.663E-03 0.850715 0.531E-02 0.024163 0.128E-03 441.1448 + 22 -263.571572 0.632E-03 0.850450 0.506E-02 0.024162 0.122E-03 461.2615 + 23 -263.571462 0.614E-03 0.850422 0.483E-02 0.024122 0.123E-03 475.4870 + 24 -263.571353 0.597E-03 0.849278 0.477E-02 0.024118 0.118E-03 492.9253 + 25 -263.571211 0.591E-03 0.848879 0.459E-02 0.024078 0.120E-03 509.6358 + 26 -263.571376 0.591E-03 0.849786 0.450E-02 0.024106 0.119E-03 520.0894 + 27 -263.571266 0.579E-03 0.849174 0.437E-02 0.024085 0.116E-03 542.5378 + 28 -263.571075 0.591E-03 0.847608 0.450E-02 0.024060 0.115E-03 564.2179 + 29 -263.571080 0.565E-03 0.847450 0.434E-02 0.024063 0.109E-03 584.8537 + 30 -263.570924 0.568E-03 0.846909 0.423E-02 0.024028 0.112E-03 607.2520 + 31 -263.571138 0.590E-03 0.848592 0.443E-02 0.024056 0.112E-03 623.6057 + 32 -263.571067 0.576E-03 0.848336 0.429E-02 0.024046 0.109E-03 642.9617 + 33 -263.570983 0.564E-03 0.847527 0.424E-02 0.024042 0.105E-03 656.6527 + 34 -263.571112 0.563E-03 0.848942 0.435E-02 0.024053 0.103E-03 677.3373 + 35 -263.570958 0.568E-03 0.847710 0.440E-02 0.024031 0.102E-03 690.7951 + 36 -263.570887 0.556E-03 0.846843 0.437E-02 0.024028 0.993E-04 708.4647 + 37 -263.570894 0.541E-03 0.846898 0.425E-02 0.024031 0.966E-04 722.5454 + 38 -263.570982 0.534E-03 0.846946 0.413E-02 0.024059 0.984E-04 729.4128 + 39 -263.571036 0.504E-03 0.848032 0.407E-02 0.024047 0.904E-04 741.7419 + 40 -263.571168 0.509E-03 0.848847 0.405E-02 0.024070 0.912E-04 758.8014 + 41 -263.571105 0.501E-03 0.848129 0.401E-02 0.024066 0.890E-04 776.3776 + 42 -263.570975 0.506E-03 0.847230 0.402E-02 0.024045 0.894E-04 799.3088 + 43 -263.571015 0.495E-03 0.847680 0.395E-02 0.024043 0.873E-04 817.9799 + 44 -263.571063 0.486E-03 0.847921 0.387E-02 0.024053 0.859E-04 823.6467 + 45 -263.571033 0.476E-03 0.847433 0.381E-02 0.024053 0.840E-04 844.4047 + 46 -263.571140 0.478E-03 0.848256 0.382E-02 0.024068 0.834E-04 846.0115 + 47 -263.571193 0.471E-03 0.848301 0.373E-02 0.024083 0.831E-04 865.6583 + 48 -263.571111 0.468E-03 0.848004 0.367E-02 0.024066 0.831E-04 878.7643 + 49 -263.570865 0.443E-03 0.846518 0.355E-02 0.024021 0.782E-04 892.5617 + 50 -263.570834 0.435E-03 0.846222 0.349E-02 0.024016 0.767E-04 912.2425 + 51 -263.570793 0.428E-03 0.846048 0.342E-02 0.024009 0.756E-04 927.2550 + 52 -263.570788 0.420E-03 0.845993 0.336E-02 0.024011 0.741E-04 942.9475 + 53 -263.570828 0.414E-03 0.846197 0.330E-02 0.024020 0.733E-04 949.9734 + 54 -263.570911 0.414E-03 0.846968 0.333E-02 0.024028 0.724E-04 964.5982 + 55 -263.571011 0.419E-03 0.847967 0.342E-02 0.024034 0.713E-04 980.8712 + 56 -263.570982 0.412E-03 0.847550 0.338E-02 0.024036 0.700E-04 985.5010 + 57 -263.570950 0.406E-03 0.847158 0.334E-02 0.024035 0.688E-04 988.0214 + 58 -263.570945 0.399E-03 0.847125 0.329E-02 0.024031 0.677E-04 1003.2437 + 59 -263.570943 0.393E-03 0.846930 0.324E-02 0.024034 0.666E-04 1006.3853 + 60 -263.570969 0.384E-03 0.847247 0.316E-02 0.024030 0.638E-04 1016.2910 + 61 -263.570929 0.380E-03 0.847313 0.311E-02 0.024015 0.645E-04 1028.3651 + 62 -263.570867 0.379E-03 0.846830 0.310E-02 0.024008 0.638E-04 1038.2673 + 63 -263.570821 0.376E-03 0.846562 0.306E-02 0.023999 0.634E-04 1057.2690 + 64 -263.570869 0.373E-03 0.847022 0.305E-02 0.024001 0.624E-04 1060.6994 + 65 -263.570950 0.376E-03 0.847467 0.303E-02 0.024016 0.631E-04 1065.6384 + 67 -263.571009 0.373E-03 0.847964 0.297E-02 0.024025 0.631E-04 1073.5309 + 68 -263.571007 0.367E-03 0.848138 0.293E-02 0.024020 0.624E-04 1083.0095 + 69 -263.570902 0.377E-03 0.847586 0.294E-02 0.023999 0.648E-04 1100.9868 + 70 -263.570887 0.372E-03 0.847431 0.291E-02 0.023998 0.639E-04 1102.1698 + 71 -263.570880 0.367E-03 0.847228 0.287E-02 0.024001 0.631E-04 1122.6490 + 72 -263.570956 0.357E-03 0.847529 0.278E-02 0.024018 0.602E-04 1125.9961 + 73 -263.570912 0.355E-03 0.847562 0.274E-02 0.024004 0.612E-04 1130.9275 + 74 -263.570866 0.353E-03 0.847524 0.270E-02 0.023992 0.615E-04 1151.2540 + 75 -263.570782 0.359E-03 0.846930 0.273E-02 0.023979 0.620E-04 1159.7556 + 76 -263.570767 0.354E-03 0.846854 0.270E-02 0.023974 0.614E-04 1166.5987 + 77 -263.570746 0.350E-03 0.846909 0.266E-02 0.023968 0.609E-04 1183.9004 + 78 -263.570797 0.349E-03 0.847416 0.268E-02 0.023973 0.604E-04 1197.8992 + 79 -263.570779 0.345E-03 0.847272 0.265E-02 0.023970 0.597E-04 1202.9226 + 80 -263.570727 0.345E-03 0.847014 0.263E-02 0.023958 0.600E-04 1219.8631 + 81 -263.570666 0.346E-03 0.846696 0.261E-02 0.023947 0.604E-04 1225.3725 + 82 -263.570600 0.348E-03 0.846436 0.259E-02 0.023932 0.615E-04 1237.6133 + 83 -263.570624 0.345E-03 0.846387 0.256E-02 0.023941 0.614E-04 1241.8652 + 84 -263.570637 0.341E-03 0.846387 0.253E-02 0.023945 0.608E-04 1257.8209 + 85 -263.570648 0.337E-03 0.846463 0.250E-02 0.023947 0.601E-04 1265.6416 + 86 -263.570710 0.339E-03 0.846720 0.249E-02 0.023960 0.607E-04 1282.8186 + 87 -263.570701 0.319E-03 0.846625 0.236E-02 0.023959 0.580E-04 1297.5887 + 88 -263.570652 0.319E-03 0.846338 0.235E-02 0.023952 0.579E-04 1299.6134 + 89 -263.570694 0.319E-03 0.846594 0.234E-02 0.023959 0.577E-04 1307.8184 + 90 -263.570685 0.315E-03 0.846529 0.232E-02 0.023957 0.571E-04 1311.8435 + 91 -263.570721 0.314E-03 0.846916 0.232E-02 0.023960 0.565E-04 1330.6632 + 92 -263.570723 0.310E-03 0.846988 0.230E-02 0.023960 0.559E-04 1339.8602 + 93 -263.570676 0.310E-03 0.846669 0.230E-02 0.023953 0.557E-04 1348.8067 + 94 -263.570673 0.307E-03 0.846660 0.227E-02 0.023952 0.551E-04 1353.4886 + 95 -263.570625 0.308E-03 0.846417 0.226E-02 0.023942 0.554E-04 1360.3997 + 96 -263.570650 0.305E-03 0.846692 0.225E-02 0.023942 0.548E-04 1366.7490 + 97 -263.570649 0.302E-03 0.846688 0.223E-02 0.023942 0.542E-04 1384.0130 + 98 -263.570636 0.299E-03 0.846644 0.221E-02 0.023941 0.537E-04 1388.8930 + 99 -263.570599 0.299E-03 0.846366 0.220E-02 0.023935 0.534E-04 1390.9302 + 100 -263.570640 0.298E-03 0.846530 0.219E-02 0.023944 0.537E-04 1399.9939 + 101 -263.570611 0.297E-03 0.846382 0.217E-02 0.023939 0.534E-04 1404.8094 + 102 -263.570641 0.295E-03 0.846428 0.215E-02 0.023946 0.533E-04 1406.1058 + 103 -263.570679 0.288E-03 0.846867 0.210E-02 0.023947 0.528E-04 1421.3017 + 104 -263.570682 0.285E-03 0.846747 0.208E-02 0.023951 0.525E-04 1438.0883 + 105 -263.570678 0.282E-03 0.846688 0.206E-02 0.023951 0.520E-04 1454.6323 + 107 -263.570705 0.279E-03 0.847119 0.206E-02 0.023949 0.511E-04 1463.3779 + 108 -263.570717 0.277E-03 0.847164 0.204E-02 0.023951 0.507E-04 1467.5893 + 109 -263.570709 0.275E-03 0.846933 0.204E-02 0.023954 0.503E-04 1469.8748 + 110 -263.570669 0.275E-03 0.846508 0.206E-02 0.023952 0.499E-04 1474.9130 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.395194667964778E-002 + ------- + +.. >>>>> [ RES MEM : 4.405495 GB ] [ VIRT MEM : 16.645229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2240.715857 s ] [ CPU TIME: 278789.844791 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.349205 GB ] [ VIRT MEM : 16.584072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2240.810805 s ] [ CPU TIME: 278800.943092 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8427436913001090 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43318737 +# PT2 -0.13748136 0.00027496 +# rPT2 -0.13426544 0.00026853 +# +# E+PT2 -263.57066873 0.00027496 +# E+rPT2 -263.56745281 0.00026853 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.796652060437907E-003 + E = -263.433187371199 + Variance = 0.846508464275604 +/- 2.064211719847467E-003 + PT norm = 0.154764164714083 +/- 1.612155634100491E-004 + PT2 = -0.137481356630495 +/- 2.749646908304085E-004 + rPT2 = -0.134265438018164 +/- 2.685328073470948E-004 + E+PT2 = -263.570668727829 +/- 2.749646908304085E-004 + E+rPT2 = -263.567452809217 +/- 2.685328073470948E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.36856204822 + Vee = 296.657384570758 + Vecp = 0.000000000000000E+000 + T = 263.026449885818 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1407 -263.62180726 + -0.1522 -263.62256797 + -0.1860 -263.60794128 + -0.2391 -263.60566026 + -0.3051 -263.60188577 + -0.3716 -263.60005436 + -0.4336 -263.59924477 + =========== =================== + +* Number of unique alpha determinants 220048 +* Number of unique beta determinants 219545 + +.. >>>>> [ RES MEM : 4.009487 GB ] [ VIRT MEM : 16.554493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2257.181015 s ] [ CPU TIME: 280403.295400 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.827035997062922 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4331873712 0.002797 0.173E-02 + 1 -263.4408393261 0.003142 0.131E-03 + 2 -263.4410726197 0.003266 0.173E-04 + 3 -263.4411322111 0.003399 0.284E-05 + 4 -263.4411393797 0.003430 0.377E-06 + 5 -263.4411402495 0.003434 0.505E-07 + 6 -263.4411403836 0.003436 0.871E-08 + 7 -263.4411404038 0.003439 0.100E-08 + 8 -263.4411404066 0.003439 0.156E-09 + 9 -263.4411404070 0.003439 0.182E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.720085 GB ] [ VIRT MEM : 20.162704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2359.319048 s ] [ CPU TIME: 291766.995126 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.102852 GB ] [ VIRT MEM : 16.639252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2359.598138 s ] [ CPU TIME: 291784.677777 s ] <<<<< .. + +* Energy of state 1 -263.4411404069718 +* S^2 of state 1 0.3439189823966964E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.871494 GB ] [ VIRT MEM : 16.402882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2376.426383 s ] [ CPU TIME: 292038.466400 s ] <<<<< .. + +* Number of generators 2621429 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.930302 GB ] [ VIRT MEM : 16.449715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2377.247836 s ] [ CPU TIME: 292129.799400 s ] <<<<< .. + +* Number of selectors 2621429 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4411404069718 + +.. >>>>> [ RES MEM : 4.321186 GB ] [ VIRT MEM : 16.806980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2378.091972 s ] [ CPU TIME: 292237.841829 s ] <<<<< .. + +* Number of generators 2621429 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.340553 GB ] [ VIRT MEM : 16.828468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2378.151783 s ] [ CPU TIME: 292245.499043 s ] <<<<< .. + +* Number of selectors 2621429 +* pt2_n_tasks_max 263 +* Number of tasks 3998507 +* Number of fragmented tasks 56583 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359894882888 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== 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0.022450 0.482E-04 5729.1345 + 179 -263.572535 0.295E-03 0.822218 0.221E-02 0.022454 0.477E-04 5743.4874 + 180 -263.572524 0.294E-03 0.822119 0.220E-02 0.022453 0.475E-04 5758.9548 + 181 -263.572510 0.292E-03 0.821908 0.219E-02 0.022453 0.472E-04 5788.3624 + 182 -263.572529 0.292E-03 0.821936 0.218E-02 0.022459 0.474E-04 5821.8227 + 183 -263.572548 0.291E-03 0.822083 0.218E-02 0.022461 0.471E-04 5827.9098 + 184 -263.572550 0.289E-03 0.821931 0.217E-02 0.022466 0.471E-04 5832.8011 + 185 -263.572529 0.288E-03 0.821801 0.216E-02 0.022461 0.470E-04 5844.1508 + 186 -263.572515 0.287E-03 0.821655 0.215E-02 0.022461 0.468E-04 5862.6717 + 187 -263.572501 0.286E-03 0.821477 0.215E-02 0.022460 0.465E-04 5871.9565 + 188 -263.572502 0.284E-03 0.821493 0.214E-02 0.022459 0.463E-04 5895.6523 + 189 -263.572540 0.285E-03 0.821793 0.215E-02 0.022464 0.463E-04 5913.2998 + 190 -263.572543 0.284E-03 0.821858 0.214E-02 0.022463 0.460E-04 5947.4938 + 191 -263.572535 0.282E-03 0.821774 0.213E-02 0.022463 0.458E-04 5965.4939 + 192 -263.572539 0.281E-03 0.821905 0.212E-02 0.022461 0.456E-04 5979.5875 + 193 -263.572509 0.278E-03 0.821808 0.210E-02 0.022454 0.453E-04 6000.9651 + 194 -263.572465 0.281E-03 0.821490 0.211E-02 0.022447 0.456E-04 6036.4330 + 195 -263.572491 0.280E-03 0.821567 0.210E-02 0.022454 0.459E-04 6046.2436 + 196 -263.572484 0.279E-03 0.821510 0.209E-02 0.022454 0.456E-04 6055.2652 + 197 -263.572478 0.278E-03 0.821430 0.208E-02 0.022454 0.454E-04 6070.9779 + 198 -263.572493 0.277E-03 0.821503 0.207E-02 0.022456 0.452E-04 6102.0466 + 199 -263.572474 0.276E-03 0.821343 0.207E-02 0.022454 0.451E-04 6107.1310 + 201 -263.572478 0.273E-03 0.821315 0.205E-02 0.022456 0.447E-04 6126.0036 + 202 -263.572458 0.273E-03 0.821250 0.204E-02 0.022452 0.447E-04 6136.8965 + 203 -263.572458 0.271E-03 0.821196 0.203E-02 0.022452 0.445E-04 6163.7091 + 204 -263.572434 0.271E-03 0.820997 0.203E-02 0.022450 0.443E-04 6168.7343 + 205 -263.572452 0.270E-03 0.821163 0.203E-02 0.022452 0.441E-04 6178.2199 + 206 -263.572464 0.269E-03 0.821155 0.202E-02 0.022456 0.441E-04 6183.8205 + 207 -263.572460 0.268E-03 0.821172 0.201E-02 0.022454 0.439E-04 6218.4487 + 208 -263.572492 0.268E-03 0.821431 0.202E-02 0.022458 0.439E-04 6229.0976 + 209 -263.572568 0.265E-03 0.821897 0.200E-02 0.022471 0.430E-04 6236.4154 + 210 -263.572576 0.264E-03 0.821941 0.199E-02 0.022473 0.429E-04 6252.3521 + 212 -263.572588 0.262E-03 0.821949 0.198E-02 0.022476 0.425E-04 6264.3979 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.247636806739685E-002 + ------- + +.. >>>>> [ RES MEM : 5.046196 GB ] [ VIRT MEM : 17.024487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8663.537098 s ] [ CPU TIME: 1092866.362553 s ] <<<<< .. + +* Number of generators 2621429 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.046196 GB ] [ VIRT MEM : 17.024487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8663.624559 s ] [ CPU TIME: 1092873.941756 s ] <<<<< .. + +* Number of selectors 2621429 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8498233529146514 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44114041 +# PT2 -0.13144759 0.00026196 +# rPT2 -0.12855807 0.00025621 +# +# E+PT2 -263.57258800 0.00026196 +# E+rPT2 -263.56969848 0.00025621 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.439189823966964E-003 + E = -263.441140406972 + Variance = 0.821949489112406 +/- 1.976278069838365E-003 + PT norm = 0.149921206196445 +/- 1.418397779970636E-004 + PT2 = -0.131447588151995 +/- 2.619641445744135E-004 + rPT2 = -0.128558069660276 +/- 2.562055737968372E-004 + E+PT2 = -263.572587995124 +/- 2.619641445744135E-004 + E+rPT2 = -263.569698476632 +/- 2.562055737968372E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.38761969404 + Vee = 296.646415263900 + Vecp = 0.000000000000000E+000 + T = 263.048523802729 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1343 -263.62028198 + -0.1407 -263.62107929 + -0.1522 -263.62202333 + -0.1860 -263.60985664 + -0.2391 -263.60686489 + -0.3051 -263.60306630 + -0.3716 -263.60115774 + =========== =================== + +* Number of unique alpha determinants 356223 +* Number of unique beta determinants 356177 + +.. >>>>> [ RES MEM : 5.185509 GB ] [ VIRT MEM : 17.503063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8696.392455 s ] [ CPU TIME: 1096614.238539 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.213684588670731 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4411404070 0.003439 0.170E-02 + 1 -263.4489551593 0.003919 0.130E-03 + 2 -263.4491315537 0.004002 0.133E-04 + 3 -263.4491748020 0.004133 0.273E-05 + 4 -263.4491819600 0.004172 0.390E-06 + 5 -263.4491829592 0.004175 0.544E-07 + 6 -263.4491831018 0.004179 0.852E-08 + 7 -263.4491831247 0.004182 0.137E-08 + 8 -263.4491831283 0.004184 0.216E-09 + 9 -263.4491831289 0.004185 0.354E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.757057 GB ] [ VIRT MEM : 24.912205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8969.507575 s ] [ CPU TIME: 1128250.127319 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.522636 GB ] [ VIRT MEM : 17.865314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8969.930663 s ] [ CPU TIME: 1128264.863565 s ] <<<<< .. + +* Energy of state 1 -263.4491831288763 +* S^2 of state 1 0.4184675647641584E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.102623 GB ] [ VIRT MEM : 17.414104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8997.817415 s ] [ CPU TIME: 1128606.645849 s ] <<<<< .. + +* Number of generators 5242867 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.755077 GB ] [ VIRT MEM : 16.494011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8999.346300 s ] [ CPU TIME: 1128734.310004 s ] <<<<< .. + +* Number of selectors 5242867 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4491831288763 + +.. >>>>> [ RES MEM : 5.580364 GB ] [ VIRT MEM : 17.247765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9001.237263 s ] [ CPU TIME: 1128969.062463 s ] <<<<< .. + +* Number of generators 5242867 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.619301 GB ] [ VIRT MEM : 17.290737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9001.315263 s ] [ CPU TIME: 1128972.790853 s ] <<<<< .. + +* Number of selectors 5242867 +* pt2_n_tasks_max 525 +* Number of tasks 7511245 +* Number of fragmented tasks 58724 +* Number of threads for PT2 128 +* Memory (Gb) 58.56300000507385 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.570886 0.735E-03 0.774381 0.800E-02 0.020374 0.104E-03 761.1533 + 4 -263.574599 0.410E-02 0.792726 0.208E-01 0.021122 0.823E-03 964.5060 + 5 -263.574762 0.308E-02 0.793953 0.157E-01 0.021191 0.620E-03 1169.3466 + 6 -263.573372 0.288E-02 0.785148 0.157E-01 0.020980 0.547E-03 1378.1169 + 7 -263.574703 0.278E-02 0.793352 0.157E-01 0.021201 0.513E-03 1577.7917 + 8 -263.574087 0.250E-02 0.788079 0.146E-01 0.021109 0.457E-03 1773.1262 + 9 -263.573746 0.222E-02 0.785484 0.131E-01 0.021057 0.404E-03 1971.5048 + 10 -263.573376 0.201E-02 0.783347 0.119E-01 0.020991 0.367E-03 2030.8109 + 11 -263.573420 0.182E-02 0.785128 0.109E-01 0.020959 0.332E-03 2158.7517 + 12 -263.573474 0.165E-02 0.786307 0.996E-02 0.020944 0.303E-03 2336.9784 + 13 -263.574450 0.182E-02 0.793622 0.118E-01 0.021086 0.314E-03 2510.4982 + 14 -263.575013 0.178E-02 0.796343 0.113E-01 0.021205 0.315E-03 2698.1689 + 15 -263.574968 0.165E-02 0.796597 0.105E-01 0.021186 0.293E-03 2875.1196 + 16 -263.574685 0.158E-02 0.794599 0.100E-01 0.021140 0.281E-03 2905.5543 + 17 -263.575033 0.152E-02 0.796531 0.961E-02 0.021198 0.270E-03 3010.6507 + 18 -263.575023 0.144E-02 0.795262 0.914E-02 0.021231 0.256E-03 3185.2281 + 19 -263.575234 0.137E-02 0.796095 0.868E-02 0.021275 0.246E-03 3373.9926 + 20 -263.575297 0.130E-02 0.797748 0.840E-02 0.021256 0.234E-03 3557.8201 + 21 -263.575250 0.124E-02 0.796827 0.804E-02 0.021273 0.223E-03 3610.8992 + 22 -263.574921 0.123E-02 0.795189 0.784E-02 0.021206 0.224E-03 3773.2705 + 23 -263.575015 0.118E-02 0.796738 0.765E-02 0.021205 0.213E-03 3874.6628 + 24 -263.575040 0.113E-02 0.796625 0.732E-02 0.021208 0.204E-03 4031.3642 + 25 -263.574889 0.109E-02 0.796221 0.702E-02 0.021166 0.198E-03 4154.8590 + 26 -263.575029 0.105E-02 0.797380 0.684E-02 0.021183 0.191E-03 4226.8137 + 27 -263.574929 0.102E-02 0.796840 0.660E-02 0.021164 0.185E-03 4398.5970 + 28 -263.574958 0.980E-03 0.797482 0.639E-02 0.021156 0.178E-03 4583.9587 + 29 -263.575123 0.960E-03 0.798609 0.627E-02 0.021177 0.173E-03 4759.8653 + 30 -263.575163 0.928E-03 0.798874 0.606E-02 0.021185 0.168E-03 4938.7550 + 31 -263.575218 0.899E-03 0.799201 0.587E-02 0.021194 0.162E-03 5055.4394 + 32 -263.575247 0.871E-03 0.799172 0.568E-02 0.021201 0.157E-03 5230.1728 + 33 -263.575194 0.846E-03 0.799298 0.551E-02 0.021180 0.154E-03 5336.6166 + 34 -263.575297 0.836E-03 0.800615 0.568E-02 0.021184 0.149E-03 5521.1770 + 35 -263.575082 0.840E-03 0.799144 0.571E-02 0.021153 0.148E-03 5623.6358 + 36 -263.574916 0.833E-03 0.798303 0.561E-02 0.021121 0.147E-03 5749.4637 + 37 -263.574924 0.810E-03 0.798145 0.546E-02 0.021127 0.143E-03 5836.0028 + 38 -263.574852 0.792E-03 0.797875 0.532E-02 0.021109 0.140E-03 5906.5308 + 39 -263.575105 0.812E-03 0.799778 0.552E-02 0.021144 0.141E-03 5982.8611 + 40 -263.575146 0.792E-03 0.800144 0.539E-02 0.021146 0.138E-03 6107.7638 + 41 -263.575071 0.776E-03 0.799567 0.529E-02 0.021137 0.135E-03 6285.4308 + 42 -263.575073 0.758E-03 0.799862 0.517E-02 0.021130 0.131E-03 6449.0465 + 43 -263.574977 0.746E-03 0.799234 0.509E-02 0.021114 0.129E-03 6623.0768 + 44 -263.575054 0.733E-03 0.799619 0.499E-02 0.021127 0.127E-03 6650.7633 + 45 -263.575066 0.719E-03 0.799858 0.488E-02 0.021124 0.125E-03 6748.1457 + 46 -263.575162 0.710E-03 0.800878 0.488E-02 0.021131 0.122E-03 6777.3819 + 47 -263.575055 0.703E-03 0.800298 0.481E-02 0.021112 0.121E-03 6946.7650 + 48 -263.574934 0.698E-03 0.799346 0.481E-02 0.021097 0.119E-03 7047.7773 + 49 -263.575029 0.691E-03 0.799828 0.473E-02 0.021120 0.119E-03 7140.9788 + 50 -263.575098 0.680E-03 0.800571 0.470E-02 0.021126 0.117E-03 7281.7985 + 51 -263.575064 0.667E-03 0.800602 0.460E-02 0.021113 0.115E-03 7380.2389 + 52 -263.575037 0.655E-03 0.800398 0.452E-02 0.021108 0.113E-03 7477.9442 + 53 -263.575002 0.643E-03 0.799991 0.445E-02 0.021105 0.111E-03 7540.8394 + 54 -263.575073 0.635E-03 0.800396 0.438E-02 0.021117 0.110E-03 7684.0480 + 55 -263.575121 0.626E-03 0.801092 0.436E-02 0.021115 0.108E-03 7775.0331 + 56 -263.575101 0.610E-03 0.800851 0.426E-02 0.021114 0.105E-03 7812.7069 + 57 -263.575000 0.608E-03 0.800121 0.425E-02 0.021097 0.105E-03 7828.8403 + 58 -263.575018 0.598E-03 0.800076 0.417E-02 0.021104 0.103E-03 7965.6502 + 59 -263.574975 0.589E-03 0.799811 0.411E-02 0.021099 0.101E-03 7985.7315 + 60 -263.574932 0.581E-03 0.799483 0.405E-02 0.021092 0.100E-03 8053.5893 + 61 -263.574950 0.571E-03 0.799734 0.399E-02 0.021090 0.984E-04 8136.6444 + 62 -263.574932 0.562E-03 0.799994 0.394E-02 0.021078 0.975E-04 8206.9535 + 63 -263.574977 0.555E-03 0.800289 0.389E-02 0.021085 0.962E-04 8354.8724 + 64 -263.574949 0.547E-03 0.800119 0.383E-02 0.021082 0.947E-04 8376.1319 + 65 -263.574999 0.541E-03 0.800482 0.379E-02 0.021089 0.935E-04 8405.0433 + 66 -263.575023 0.533E-03 0.800637 0.373E-02 0.021092 0.921E-04 8415.3026 + 67 -263.575056 0.523E-03 0.800863 0.368E-02 0.021096 0.901E-04 8501.5595 + 68 -263.575128 0.520E-03 0.801145 0.363E-02 0.021113 0.903E-04 8585.7777 + 69 -263.575202 0.518E-03 0.801495 0.360E-02 0.021127 0.901E-04 8723.5191 + 70 -263.575130 0.516E-03 0.801241 0.355E-02 0.021109 0.907E-04 8750.2472 + 71 -263.575084 0.510E-03 0.800687 0.355E-02 0.021107 0.895E-04 8904.3804 + 72 -263.575117 0.504E-03 0.800776 0.350E-02 0.021115 0.885E-04 8934.8699 + 73 -263.575211 0.506E-03 0.801281 0.349E-02 0.021132 0.890E-04 8998.6981 + 74 -263.575215 0.499E-03 0.801393 0.344E-02 0.021134 0.878E-04 9152.4751 + 75 -263.575214 0.492E-03 0.801460 0.340E-02 0.021131 0.867E-04 9191.4847 + 76 -263.575243 0.487E-03 0.801722 0.336E-02 0.021134 0.856E-04 9239.2449 + 77 -263.575254 0.481E-03 0.801866 0.332E-02 0.021134 0.844E-04 9378.9425 + 78 -263.575214 0.479E-03 0.801736 0.332E-02 0.021122 0.840E-04 9482.8908 + 79 -263.575196 0.474E-03 0.801755 0.327E-02 0.021116 0.832E-04 9522.2072 + 80 -263.575138 0.471E-03 0.801336 0.326E-02 0.021107 0.826E-04 9672.5726 + 81 -263.575128 0.465E-03 0.801249 0.322E-02 0.021107 0.815E-04 9693.4006 + 82 -263.575124 0.460E-03 0.801250 0.318E-02 0.021105 0.806E-04 9787.9825 + 83 -263.575062 0.458E-03 0.800878 0.316E-02 0.021094 0.803E-04 9813.7971 + 84 -263.575021 0.455E-03 0.800618 0.314E-02 0.021088 0.796E-04 9937.9268 + 85 -263.574968 0.453E-03 0.800262 0.312E-02 0.021079 0.792E-04 9997.6145 + 86 -263.575044 0.454E-03 0.800702 0.312E-02 0.021092 0.794E-04 10104.4286 + 87 -263.575075 0.450E-03 0.800886 0.308E-02 0.021097 0.786E-04 10223.3265 + 88 -263.575036 0.446E-03 0.800712 0.305E-02 0.021089 0.781E-04 10234.6815 + 89 -263.575022 0.441E-03 0.800580 0.302E-02 0.021089 0.772E-04 10310.0135 + 90 -263.575075 0.439E-03 0.800877 0.300E-02 0.021100 0.771E-04 10334.8960 + 91 -263.575087 0.435E-03 0.801128 0.298E-02 0.021097 0.763E-04 10483.9162 + 92 -263.575024 0.434E-03 0.800744 0.297E-02 0.021087 0.762E-04 10546.4380 + 93 -263.575009 0.432E-03 0.800955 0.292E-02 0.021075 0.765E-04 10625.7017 + 94 -263.574973 0.429E-03 0.800609 0.291E-02 0.021072 0.758E-04 10652.4282 + 95 -263.574948 0.425E-03 0.800482 0.288E-02 0.021066 0.752E-04 10679.4243 + 96 -263.574957 0.421E-03 0.800454 0.285E-02 0.021070 0.745E-04 10764.1427 + 97 -263.574945 0.416E-03 0.800323 0.282E-02 0.021070 0.737E-04 10883.7364 + 98 -263.575047 0.425E-03 0.800979 0.287E-02 0.021086 0.747E-04 10925.6925 + 99 -263.575070 0.421E-03 0.801157 0.284E-02 0.021089 0.740E-04 10930.2183 + 100 -263.575060 0.417E-03 0.801119 0.282E-02 0.021086 0.733E-04 10983.8366 + 101 -263.575042 0.413E-03 0.801012 0.279E-02 0.021082 0.727E-04 11010.8605 + 102 -263.574987 0.413E-03 0.800627 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0.216E-02 0.020993 0.517E-04 15365.5653 + 168 -263.574352 0.308E-03 0.796095 0.216E-02 0.020987 0.517E-04 15398.6079 + 169 -263.574366 0.306E-03 0.796170 0.214E-02 0.020989 0.514E-04 15484.8714 + 170 -263.574397 0.306E-03 0.796437 0.215E-02 0.020993 0.512E-04 15580.4416 + 171 -263.574442 0.307E-03 0.796769 0.216E-02 0.020999 0.513E-04 15644.7926 + 172 -263.574413 0.307E-03 0.796537 0.216E-02 0.020996 0.511E-04 15737.4089 + 173 -263.574418 0.305E-03 0.796615 0.215E-02 0.020995 0.508E-04 15762.5762 + 174 -263.574421 0.304E-03 0.796668 0.214E-02 0.020994 0.505E-04 15830.0476 + 175 -263.574422 0.302E-03 0.796774 0.213E-02 0.020993 0.503E-04 15912.3441 + 176 -263.574429 0.300E-03 0.796894 0.212E-02 0.020992 0.500E-04 15939.5369 + 177 -263.574489 0.304E-03 0.797374 0.216E-02 0.021000 0.502E-04 16015.4108 + 178 -263.574485 0.303E-03 0.797218 0.216E-02 0.021002 0.500E-04 16026.4760 + 179 -263.574484 0.301E-03 0.797256 0.214E-02 0.021001 0.498E-04 16064.0526 + 180 -263.574443 0.298E-03 0.796894 0.211E-02 0.020997 0.497E-04 16087.6198 + 181 -263.574452 0.296E-03 0.796955 0.210E-02 0.020998 0.494E-04 16186.6240 + 182 -263.574474 0.295E-03 0.797261 0.211E-02 0.020999 0.492E-04 16282.2888 + 183 -263.574457 0.294E-03 0.797088 0.211E-02 0.020997 0.489E-04 16300.4304 + 184 -263.574486 0.294E-03 0.797354 0.211E-02 0.021000 0.488E-04 16326.8611 + 185 -263.574468 0.293E-03 0.797213 0.211E-02 0.020998 0.486E-04 16350.6094 + 186 -263.574506 0.294E-03 0.797385 0.210E-02 0.021005 0.488E-04 16401.2891 + 187 -263.574506 0.292E-03 0.797403 0.209E-02 0.021005 0.486E-04 16426.9632 + 188 -263.574513 0.291E-03 0.797431 0.208E-02 0.021006 0.483E-04 16477.5816 + 189 -263.574533 0.290E-03 0.797582 0.208E-02 0.021009 0.481E-04 16531.5996 + 190 -263.574518 0.289E-03 0.797366 0.208E-02 0.021009 0.479E-04 16618.9072 + 191 -263.574504 0.288E-03 0.797294 0.207E-02 0.021007 0.477E-04 16668.0067 + 192 -263.574459 0.290E-03 0.796967 0.208E-02 0.021000 0.479E-04 16715.1417 + 193 -263.574434 0.289E-03 0.796817 0.208E-02 0.020996 0.478E-04 16759.1206 + 194 -263.574417 0.288E-03 0.796750 0.207E-02 0.020992 0.477E-04 16859.1399 + 195 -263.574419 0.287E-03 0.796767 0.206E-02 0.020992 0.475E-04 16890.4477 + 196 -263.574470 0.285E-03 0.797052 0.204E-02 0.021001 0.473E-04 16920.3052 + 197 -263.574512 0.287E-03 0.797325 0.205E-02 0.021008 0.476E-04 16976.6298 + 198 -263.574508 0.286E-03 0.797234 0.204E-02 0.021009 0.473E-04 17030.1935 + 199 -263.574505 0.284E-03 0.797234 0.203E-02 0.021008 0.471E-04 17047.0595 + 200 -263.574505 0.283E-03 0.797256 0.202E-02 0.021007 0.469E-04 17050.1926 + 201 -263.574472 0.283E-03 0.797002 0.203E-02 0.021002 0.469E-04 17102.6525 + 202 -263.574470 0.282E-03 0.796957 0.202E-02 0.021003 0.466E-04 17122.6479 + 203 -263.574465 0.280E-03 0.796892 0.201E-02 0.021003 0.464E-04 17197.7157 + 204 -263.574482 0.280E-03 0.796983 0.200E-02 0.021006 0.463E-04 17211.2963 + 205 -263.574495 0.279E-03 0.797082 0.199E-02 0.021007 0.461E-04 17237.9218 + 206 -263.574501 0.277E-03 0.797103 0.198E-02 0.021009 0.459E-04 17269.4009 + 207 -263.574477 0.277E-03 0.796904 0.198E-02 0.021006 0.457E-04 17363.9736 + 208 -263.574472 0.276E-03 0.796884 0.197E-02 0.021005 0.455E-04 17383.7478 + 209 -263.574468 0.274E-03 0.796857 0.196E-02 0.021005 0.453E-04 17402.9300 + 210 -263.574464 0.273E-03 0.796846 0.195E-02 0.021004 0.451E-04 17429.4249 + 211 -263.574464 0.272E-03 0.796963 0.195E-02 0.021001 0.450E-04 17445.5342 + 212 -263.574461 0.271E-03 0.797012 0.194E-02 0.020999 0.448E-04 17478.8073 + 213 -263.574455 0.269E-03 0.797050 0.193E-02 0.020996 0.447E-04 17516.3479 + 214 -263.574461 0.268E-03 0.797039 0.192E-02 0.020999 0.445E-04 17560.1780 + 215 -263.574499 0.270E-03 0.797209 0.192E-02 0.021007 0.451E-04 17644.2101 + 216 -263.574528 0.265E-03 0.797357 0.191E-02 0.021013 0.438E-04 17696.7386 + 217 -263.574514 0.264E-03 0.797326 0.190E-02 0.021009 0.438E-04 17729.5898 + 218 -263.574554 0.266E-03 0.797431 0.190E-02 0.021020 0.449E-04 17814.2877 + 219 -263.574546 0.265E-03 0.797411 0.189E-02 0.021018 0.447E-04 17827.1605 + 220 -263.574579 0.266E-03 0.797572 0.189E-02 0.021024 0.450E-04 17855.9244 + 221 -263.574582 0.264E-03 0.797552 0.188E-02 0.021026 0.448E-04 17902.9300 + 222 -263.574560 0.264E-03 0.797445 0.187E-02 0.021022 0.448E-04 17931.9422 + 223 -263.574549 0.263E-03 0.797444 0.186E-02 0.021018 0.448E-04 17948.2474 + 224 -263.574551 0.262E-03 0.797431 0.186E-02 0.021020 0.446E-04 18012.1900 + 225 -263.574552 0.261E-03 0.797531 0.185E-02 0.021017 0.444E-04 18021.0264 + 226 -263.574529 0.261E-03 0.797408 0.185E-02 0.021013 0.444E-04 18066.7970 + 227 -263.574542 0.260E-03 0.797470 0.184E-02 0.021016 0.443E-04 18113.7700 + 228 -263.574546 0.259E-03 0.797518 0.183E-02 0.021016 0.441E-04 18193.0614 + 229 -263.574556 0.258E-03 0.797539 0.182E-02 0.021018 0.440E-04 18256.7955 + 230 -263.574571 0.257E-03 0.797589 0.182E-02 0.021022 0.439E-04 18282.4631 + 231 -263.574534 0.259E-03 0.797281 0.184E-02 0.021018 0.439E-04 18345.2314 + 232 -263.574529 0.257E-03 0.797207 0.183E-02 0.021018 0.438E-04 18395.8533 + 233 -263.574553 0.257E-03 0.797372 0.183E-02 0.021021 0.437E-04 18396.9161 + 234 -263.574541 0.257E-03 0.797255 0.182E-02 0.021020 0.435E-04 18457.9433 + 235 -263.574546 0.256E-03 0.797298 0.182E-02 0.021021 0.434E-04 18488.6176 + 236 -263.574577 0.256E-03 0.797510 0.182E-02 0.021025 0.434E-04 18514.8518 + 237 -263.574613 0.253E-03 0.797703 0.179E-02 0.021033 0.427E-04 18552.4194 + 238 -263.574619 0.252E-03 0.797745 0.179E-02 0.021033 0.425E-04 18561.6763 + 239 -263.574596 0.251E-03 0.797545 0.179E-02 0.021031 0.424E-04 18589.9453 + 240 -263.574593 0.250E-03 0.797458 0.178E-02 0.021032 0.422E-04 18605.4697 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.103209676229140E-002 + ------- + +.. >>>>> [ RES MEM : 8.193180 GB ] [ VIRT MEM : 19.887123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27644.991454 s ] [ CPU TIME: 3504701.688876 s ] <<<<< .. + +* Number of generators 5242867 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.994820 GB ] [ VIRT MEM : 19.687061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27645.144054 s ] [ CPU TIME: 3504701.841324 s ] <<<<< .. + +* Number of selectors 5242867 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8569047216729418 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44918313 +# PT2 -0.12541017 0.00025043 +# rPT2 -0.12282686 0.00024527 +# +# E+PT2 -263.57459330 0.00025043 +# E+rPT2 -263.57200999 0.00024527 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.184675647641584E-003 + E = -263.449183128876 + Variance = 0.797457537436537 +/- 1.784529269052158E-003 + PT norm = 0.145024469529426 +/- 1.455396194403070E-004 + PT2 = -0.125410167630644 +/- 2.504284544314455E-004 + rPT2 = -0.122826861200859 +/- 2.452699138700517E-004 + E+PT2 = -263.574593296507 +/- 2.504284544314455E-004 + E+rPT2 = -263.572009990077 +/- 2.452699138700517E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.40899010029 + Vee = 296.636544979324 + Vecp = 0.000000000000000E+000 + T = 263.071721771647 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1286 -263.62154857 + -0.1343 -263.62093582 + -0.1407 -263.62114341 + -0.1522 -263.62179494 + -0.1860 -263.61148080 + -0.2391 -263.60797645 + -0.3051 -263.60413214 + =========== =================== + +* Number of unique alpha determinants 579272 +* Number of unique beta determinants 579557 + +.. >>>>> [ RES MEM : 7.645172 GB ] [ VIRT MEM : 20.647533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27773.600226 s ] [ CPU TIME: 3518923.429143 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.72970002144575 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4491831289 0.004185 0.175E-02 + 1 -263.4575111108 0.004795 0.119E-03 + 2 -263.4576675228 0.004823 0.993E-05 + 3 -263.4577004249 0.004925 0.243E-05 + 4 -263.4577061359 0.004946 0.385E-06 + 5 -263.4577071953 0.004939 0.811E-07 + 6 -263.4577074099 0.004938 0.158E-07 + 7 -263.4577074573 0.004941 0.379E-08 + 8 -263.4577074679 0.004943 0.730E-09 + 9 -263.4577074701 0.004944 0.138E-09 + 10 -263.4577074705 0.004944 0.269E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.503792 GB ] [ VIRT MEM : 34.635803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28956.951757 s ] [ CPU TIME: 3654312.062927 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.488110 GB ] [ VIRT MEM : 20.456097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28958.020330 s ] [ CPU TIME: 3654318.940249 s ] <<<<< .. + +* Energy of state 1 -263.4577074704981 +* S^2 of state 1 0.4944245444555847E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.480400 GB ] [ VIRT MEM : 20.456097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29012.378746 s ] [ CPU TIME: 3654883.992826 s ] <<<<< .. + +* Number of generators 10485731 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.019669 GB ] [ VIRT MEM : 18.841236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29015.837103 s ] [ CPU TIME: 3655105.045058 s ] <<<<< .. + +* Number of selectors 10485731 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4577074704981 + +.. >>>>> [ RES MEM : 7.885990 GB ] [ VIRT MEM : 19.727795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29020.522762 s ] [ CPU TIME: 3655597.340044 s ] <<<<< .. + +* Number of generators 10485731 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.885990 GB ] [ VIRT MEM : 19.727795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29020.754925 s ] [ CPU TIME: 3655597.572032 s ] <<<<< .. + +* Number of selectors 10485731 +* pt2_n_tasks_max 870 +* Number of tasks 13857808 +* Number of fragmented tasks 60450 +* Number of threads for PT2 128 +* Memory (Gb) 58.37630879271776 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.575702 0.115E-02 0.759308 0.533E-02 0.019553 0.289E-03 426.8058 + 4 -263.576393 0.114E-02 0.763764 0.639E-02 0.019664 0.235E-03 490.9460 + 5 -263.574631 0.207E-02 0.753892 0.116E-01 0.019333 0.396E-03 555.7161 + 6 -263.573345 0.215E-02 0.742308 0.154E-01 0.019195 0.351E-03 611.1194 + 7 -263.573747 0.185E-02 0.743752 0.130E-01 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5659.3581 + 296 -263.576636 0.241E-03 0.769001 0.176E-02 0.019570 0.388E-04 5672.6547 + 297 -263.576620 0.241E-03 0.768890 0.176E-02 0.019568 0.387E-04 5690.3483 + 298 -263.576629 0.240E-03 0.768982 0.175E-02 0.019568 0.386E-04 5692.0578 + 299 -263.576637 0.239E-03 0.768994 0.175E-02 0.019570 0.385E-04 5707.7876 + 300 -263.576640 0.239E-03 0.769095 0.174E-02 0.019570 0.384E-04 5711.7744 + 301 -263.576637 0.238E-03 0.769061 0.174E-02 0.019570 0.382E-04 5715.8730 + 302 -263.576621 0.238E-03 0.768969 0.174E-02 0.019567 0.382E-04 5737.6916 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.956699993935194E-002 + ------- + +.. >>>>> [ RES MEM : 9.929379 GB ] [ VIRT MEM : 21.602322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34801.623193 s ] [ CPU TIME: 4313226.377080 s ] <<<<< .. + +* Number of generators 10485731 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.923931 GB ] [ VIRT MEM : 21.596870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34801.892402 s ] [ CPU TIME: 4313226.646114 s ] <<<<< .. + +* Number of selectors 10485731 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45770747 +# PT2 -0.11891374 0.00023751 +# rPT2 -0.11663161 0.00023295 +# +# E+PT2 -263.57662121 0.00023751 +# E+rPT2 -263.57433908 0.00023295 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.944245444555847E-003 + E = -263.457707470498 + Variance = 0.768969153171188 +/- 1.735643371112916E-003 + PT norm = 0.139882092990318 +/- 1.365880141641729E-004 + PT2 = -0.118913738767860 +/- 2.375073439983476E-004 + rPT2 = -0.116631608099255 +/- 2.329492264975970E-004 + E+PT2 = -263.576621209266 +/- 2.375073439983476E-004 + E+rPT2 = -263.574339078597 +/- 2.329492264975970E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.43144759472 + Vee = 296.626333713426 + Vecp = 0.000000000000000E+000 + T = 263.095866190357 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1228 -263.61818641 + -0.1286 -263.61972602 + -0.1343 -263.62005625 + -0.1407 -263.62047864 + -0.1522 -263.62121658 + -0.1860 -263.61275061 + -0.2391 -263.60896139 + =========== =================== + +Wall time: 9:40:19 + diff --git a/output/pyrimidine.locfci.out b/output/pyrimidine.locfci.out new file mode 100644 index 0000000..5128cc5 --- /dev/null +++ b/output/pyrimidine.locfci.out @@ -0,0 +1,7893 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrimidine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 24:12:06 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrimidine + + +Task server running : tcp://10.131.10.47:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012871 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000277 s ] [ CPU TIME: 0.031462 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038846 s ] [ CPU TIME: 0.292508 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044879 s ] [ CPU TIME: 1.059215 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056186 s ] [ CPU TIME: 2.495536 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125428 s ] [ CPU TIME: 11.289277 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016785 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136902 s ] [ CPU TIME: 12.739476 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016785 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137965 s ] [ CPU TIME: 12.874341 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016785 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.150413 s ] [ CPU TIME: 14.456567 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.187121 s ] [ CPU TIME: 19.078221 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190712 s ] [ CPU TIME: 19.513104 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195560 s ] [ CPU TIME: 20.075179 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196779 s ] [ CPU TIME: 20.229785 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017136 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200553 s ] [ CPU TIME: 20.702744 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.279379 s ] [ CPU TIME: 25.515727 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.293650 s ] [ CPU TIME: 27.332948 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019863 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.307738 s ] [ CPU TIME: 29.121526 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.321720 s ] [ CPU TIME: 30.898614 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.333864 s ] [ CPU TIME: 32.442857 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0780 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 112.389907836914 MB + Number of AO integrals : 9723683 + cpu time : 343.947563000000 s + wall time : 3.15164399147034 s ( x 109.132745935412 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.158981 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.278963 s ] [ CPU TIME: 355.289120 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083790 GB ] [ VIRT MEM : 12.833447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.362097 s ] [ CPU TIME: 363.739451 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083790 GB ] [ VIRT MEM : 12.833447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.363064 s ] [ CPU TIME: 363.867412 s ] <<<<< .. + + 28.18182 % in 2.89546585083008 s 120.655284881592 MB + Molecular integrals provided: + Size of MO map 120.790630340576 MB + Number of MO integrals: 7819188 + cpu time : 354.818983000000 s + wall time : 3.36293792724609 s ( x 105.508632831222 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.422092 GB ] [ VIRT MEM : 9.308975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.683559 s ] [ CPU TIME: 715.573499 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.422092 GB ] [ VIRT MEM : 9.308975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.715202 s ] [ CPU TIME: 719.592382 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.422092 GB ] [ VIRT MEM : 9.308975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.727252 s ] [ CPU TIME: 721.124152 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.422234 GB ] [ VIRT MEM : 9.308975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.728105 s ] [ CPU TIME: 721.232395 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.425144 GB ] [ VIRT MEM : 9.311962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.731946 s ] [ CPU TIME: 721.723094 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.425888 GB ] [ VIRT MEM : 9.311962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.735127 s ] [ CPU TIME: 722.128461 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.425888 GB ] [ VIRT MEM : 9.311962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.736022 s ] [ CPU TIME: 722.242415 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.427486 GB ] [ VIRT MEM : 11.438923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.973752 s ] [ CPU TIME: 752.067067 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.427486 GB ] [ VIRT MEM : 11.438923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.974764 s ] [ CPU TIME: 752.175252 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.427486 GB ] [ VIRT MEM : 11.438923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.992785 s ] [ CPU TIME: 754.032240 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.435284 GB ] [ VIRT MEM : 11.499031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.114487 s ] [ CPU TIME: 769.301209 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.435432 GB ] [ VIRT MEM : 11.499031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.183789 s ] [ CPU TIME: 778.171199 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.435432 GB ] [ VIRT MEM : 11.499031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.184557 s ] [ CPU TIME: 778.270705 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.435841 GB ] [ VIRT MEM : 11.499031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.251439 s ] [ CPU TIME: 786.828584 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.435841 GB ] [ VIRT MEM : 11.499031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.252245 s ] [ CPU TIME: 786.931322 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.435841 GB ] [ VIRT MEM : 11.499031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.252492 s ] [ CPU TIME: 786.964950 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402204424 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.435841 GB ] [ VIRT MEM : 11.499031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.253225 s ] [ CPU TIME: 787.056625 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.440964 GB ] [ VIRT MEM : 11.502018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.263909 s ] [ CPU TIME: 788.416572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.502151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.383222 s ] [ CPU TIME: 803.557963 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.384249 s ] [ CPU TIME: 803.689512 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.385186 s ] [ CPU TIME: 803.808782 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.390423 s ] [ CPU TIME: 804.473992 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.391240 s ] [ CPU TIME: 804.578214 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.392063 s ] [ CPU TIME: 804.683191 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.392784 s ] [ CPU TIME: 804.774215 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.398549 s ] [ CPU TIME: 805.507642 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.399388 s ] [ CPU TIME: 805.614732 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441307 GB ] [ VIRT MEM : 11.505138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.400281 s ] [ CPU TIME: 805.728162 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.491806 GB ] [ VIRT MEM : 11.598980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.414735 s ] [ CPU TIME: 807.479493 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.491806 GB ] [ VIRT MEM : 11.598980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.421544 s ] [ CPU TIME: 808.347964 s ] <<<<< .. + +* Energy of state 1 -262.7108199782663 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.494095 GB ] [ VIRT MEM : 11.599171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.544536 s ] [ CPU TIME: 823.975048 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.494095 GB ] [ VIRT MEM : 11.599171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.547534 s ] [ CPU TIME: 824.356991 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.494095 GB ] [ VIRT MEM : 11.599171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.548742 s ] [ CPU TIME: 824.507978 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.494095 GB ] [ VIRT MEM : 11.599171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.549966 s ] [ CPU TIME: 824.666163 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.495476 GB ] [ VIRT MEM : 11.599174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.550622 s ] [ CPU TIME: 824.750836 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.495476 GB ] [ VIRT MEM : 11.599266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.552008 s ] [ CPU TIME: 824.926743 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7108199782663 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.502560 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.640723 s ] [ CPU TIME: 834.411203 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.502663 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.782413 s ] [ CPU TIME: 850.857683 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.502663 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.783306 s ] [ CPU TIME: 850.857971 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.502663 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.784148 s ] [ CPU TIME: 850.858229 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.502663 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.785221 s ] [ CPU TIME: 850.858511 s ] <<<<< .. + + Overlap of perturbed states: + 0.205505572844928 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4634234736341020E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.71081998 +# PT2 -0.74031784 0.00000000 +# rPT2 -0.61411400 0.00000000 +# +# E+PT2 -263.45113782 0.00000000 +# E+rPT2 -263.32493397 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.710819978266 + Variance = 2.77214702474517 +/- 0.000000000000000E+000 + PT norm = 0.453327224910360 +/- 0.000000000000000E+000 + PT2 = -0.740317844369258 +/- 0.000000000000000E+000 + rPT2 = -0.614113995858308 +/- 0.000000000000000E+000 + E+PT2 = -263.451137822636 +/- 0.000000000000000E+000 + E+rPT2 = -263.324933974125 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.503128 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.108975 s ] [ CPU TIME: 851.187365 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 = 209.251540220442 + Ven = -1032.32988131548 + Vee = 297.758745913667 + Vecp = 0.000000000000000E+000 + T = 262.608775203107 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.512600 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.243600 s ] [ CPU TIME: 868.236476 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.512604 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.248852 s ] [ CPU TIME: 868.899503 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.512604 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.253910 s ] [ CPU TIME: 869.535055 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.512604 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.346403 s ] [ CPU TIME: 881.260908 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.514015 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.364726 s ] [ CPU TIME: 883.587032 s ] <<<<< .. + +* Energy of state 1 -262.7421605648944 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.514118 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.513688 s ] [ CPU TIME: 902.514844 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.514118 GB ] [ VIRT MEM : 11.599773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.514148 s ] [ CPU TIME: 902.575934 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7421605648944 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.191665192654675 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4629743504443898E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74216056 +# PT2 -0.69979923 0.00000000 +# rPT2 -0.58724484 0.00000000 +# +# E+PT2 -263.44195980 0.00000000 +# E+rPT2 -263.32940540 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.742160564894 + Variance = 2.66290305508813 +/- 0.000000000000000E+000 + PT norm = 0.437795834441895 +/- 0.000000000000000E+000 + PT2 = -0.699799232402940 +/- 0.000000000000000E+000 + rPT2 = -0.587244837489963 +/- 0.000000000000000E+000 + E+PT2 = -263.441959797297 +/- 0.000000000000000E+000 + E+rPT2 = -263.329405402384 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.36954701929 + Vee = 297.711567096095 + Vecp = 0.000000000000000E+000 + T = 262.664279137855 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6141 -263.42713169 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.524567 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.226453 s ] [ CPU TIME: 961.773636 s ] <<<<< .. + +* Energy of state 1 -262.7771286192293 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.524647 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.293530 s ] [ CPU TIME: 970.299890 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.524647 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.294000 s ] [ CPU TIME: 970.361105 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7771286192293 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.178667837971128 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1018126521561780 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77712862 +# PT2 -0.66003192 0.00000000 +# rPT2 -0.55998128 0.00000000 +# +# E+PT2 -263.43716054 0.00000000 +# E+rPT2 -263.33710990 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.777128619229 + Variance = 2.54959559933522 +/- 0.000000000000000E+000 + PT norm = 0.422691185111693 +/- 0.000000000000000E+000 + PT2 = -0.660031919949929 +/- 0.000000000000000E+000 + rPT2 = -0.559981276053192 +/- 0.000000000000000E+000 + E+PT2 = -263.437160539179 +/- 0.000000000000000E+000 + E+rPT2 = -263.337109895282 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.41430507375 + Vee = 297.664601124960 + Vecp = 0.000000000000000E+000 + T = 262.721035109115 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5872 -263.49535671 + -0.6141 -263.46262368 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.525303 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.748151 s ] [ CPU TIME: 1006.747656 s ] <<<<< .. + +* Energy of state 1 -262.8024749259484 +* S^2 of state 1 0.000000000000000 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.525841 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.955587 s ] [ CPU TIME: 1033.093507 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.526188 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.956379 s ] [ CPU TIME: 1033.195942 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8024749259484 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.169057511633203 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1413615081656468 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.80247493 +# PT2 -0.63071946 0.00000000 +# rPT2 -0.53951106 0.00000000 +# +# E+PT2 -263.43319439 0.00000000 +# E+rPT2 -263.34198599 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.802474925948 + Variance = 2.46427080670977 +/- 0.000000000000000E+000 + PT norm = 0.411166039007605 +/- 0.000000000000000E+000 + PT2 = -0.630719459359224 +/- 0.000000000000000E+000 + rPT2 = -0.539511061759565 +/- 0.000000000000000E+000 + E+PT2 = -263.433194385308 +/- 0.000000000000000E+000 + E+rPT2 = -263.341985987708 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.39994246998 + Vee = 297.607723125724 + Vecp = 0.000000000000000E+000 + T = 262.738204197870 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5600 -263.47049983 + -0.5872 -263.48492716 + -0.6141 -263.46794172 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.532310 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.163822 s ] [ CPU TIME: 1143.405314 s ] <<<<< .. + +* Energy of state 1 -262.8326859568762 +* S^2 of state 1 0.4007657630159903E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.532326 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.372503 s ] [ CPU TIME: 1169.891718 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 33 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.532326 GB ] [ VIRT MEM : 11.605030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.372983 s ] [ CPU TIME: 1169.953918 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8326859568762 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.158007891395393 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1869137362457930 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.83268596 +# PT2 -0.59961830 0.00000000 +# rPT2 -0.51780157 0.00000000 +# +# E+PT2 -263.43230426 0.00000000 +# E+rPT2 -263.35048753 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 4.007657630159903E-003 + E = -262.832685956876 + Variance = 2.38488217266163 +/- 0.000000000000000E+000 + PT norm = 0.397502064642931 +/- 0.000000000000000E+000 + PT2 = -0.599618302644610 +/- 0.000000000000000E+000 + rPT2 = -0.517801568624955 +/- 0.000000000000000E+000 + E+PT2 = -263.432304259521 +/- 0.000000000000000E+000 + E+rPT2 = -263.350487525501 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.37422521766 + Vee = 297.531734905220 + Vecp = 0.000000000000000E+000 + T = 262.758264135119 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5395 -263.55326101 + -0.5600 -263.51457818 + -0.5872 -263.50346953 + -0.6141 -263.48517655 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.534996 GB ] [ VIRT MEM : 11.763275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.911864 s ] [ CPU TIME: 1216.220549 s ] <<<<< .. + +* Energy of state 1 -262.8734464568155 +* S^2 of state 1 0.8519025380396148E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.535000 GB ] [ VIRT MEM : 11.763275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.115361 s ] [ CPU TIME: 1242.013613 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 50 +* Number of unique alpha determinants 50 + +.. >>>>> [ RES MEM : 1.535000 GB ] [ VIRT MEM : 11.763275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.115883 s ] [ CPU TIME: 1242.080691 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8734464568155 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.144541298481172 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2464195057613833 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.87344646 +# PT2 -0.55930097 0.00000000 +# rPT2 -0.48866823 0.00000000 +# +# E+PT2 -263.43274743 0.00000000 +# E+rPT2 -263.36211469 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 8.519025380396148E-003 + E = -262.873446456815 + Variance = 2.27445651812167 +/- 0.000000000000000E+000 + PT norm = 0.380185873594971 +/- 0.000000000000000E+000 + PT2 = -0.559300971065019 +/- 0.000000000000000E+000 + rPT2 = -0.488668230501794 +/- 0.000000000000000E+000 + E+PT2 = -263.432747427880 +/- 0.000000000000000E+000 + E+rPT2 = -263.362114687317 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.39185561080 + Vee = 297.470743861039 + Vecp = 0.000000000000000E+000 + T = 262.796125072503 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5178 -263.55714296 + -0.5395 -263.55563894 + -0.5600 -263.53586112 + -0.5872 -263.52207180 + -0.6141 -263.50440573 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.539669 GB ] [ VIRT MEM : 11.941162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.772331 s ] [ CPU TIME: 1308.464923 s ] <<<<< .. + +* Energy of state 1 -262.9178763288863 +* S^2 of state 1 0.9578543986360691E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.539684 GB ] [ VIRT MEM : 11.941162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.843375 s ] [ CPU TIME: 1317.398710 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 94 +* Number of unique alpha determinants 94 + +.. >>>>> [ RES MEM : 1.539684 GB ] [ VIRT MEM : 11.941162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.843904 s ] [ CPU TIME: 1317.467209 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9178763288863 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.129231974075437 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3106638583416137 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.91787633 +# PT2 -0.51171631 0.00000000 +# rPT2 -0.45315429 0.00000000 +# +# E+PT2 -263.42959264 0.00000000 +# E+rPT2 -263.37103062 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 9.578543986360691E-003 + E = -262.917876328886 + Variance = 2.13455232117220 +/- 0.000000000000000E+000 + PT norm = 0.359488489489493 +/- 0.000000000000000E+000 + PT2 = -0.511716314050668 +/- 0.000000000000000E+000 + rPT2 = -0.453154290525326 +/- 0.000000000000000E+000 + E+PT2 = -263.429592642937 +/- 0.000000000000000E+000 + E+rPT2 = -263.371030619412 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.41525768852 + Vee = 297.405426824646 + Vecp = 0.000000000000000E+000 + T = 262.840414314546 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4887 -263.48479701 + -0.5178 -263.51465060 + -0.5395 -263.52593147 + -0.5600 -263.52225343 + -0.5872 -263.51736608 + -0.6141 -263.50684202 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.549011 GB ] [ VIRT MEM : 12.154629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.808314 s ] [ CPU TIME: 1427.430876 s ] <<<<< .. + +* Energy of state 1 -262.9674522718740 +* S^2 of state 1 0.1543855629110225E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.549152 GB ] [ VIRT MEM : 12.154629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.106965 s ] [ CPU TIME: 1465.213169 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 142 +* Number of unique alpha determinants 142 + +.. >>>>> [ RES MEM : 1.549152 GB ] [ VIRT MEM : 12.154629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.107564 s ] [ CPU TIME: 1465.292200 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9674522718740 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.114031910174369 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3798896264784616 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.96745227 +# PT2 -0.46152997 0.00000000 +# rPT2 -0.41428793 0.00000000 +# +# E+PT2 -263.42898224 0.00000000 +# E+rPT2 -263.38174020 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.543855629110225E-002 + E = -262.967452271874 + Variance = 1.98017840652844 +/- 0.000000000000000E+000 + PT norm = 0.337686111906263 +/- 0.000000000000000E+000 + PT2 = -0.461529971418914 +/- 0.000000000000000E+000 + rPT2 = -0.414287927665083 +/- 0.000000000000000E+000 + E+PT2 = -263.428982243293 +/- 0.000000000000000E+000 + E+rPT2 = -263.381740199539 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.42660633808 + Vee = 297.331767906470 + Vecp = 0.000000000000000E+000 + T = 262.875845939291 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4532 -263.49589675 + -0.4887 -263.49098300 + -0.5178 -263.50455467 + -0.5395 -263.51315808 + -0.5600 -263.51329709 + -0.5872 -263.51192011 + -0.6141 -263.50586419 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.567593 GB ] [ VIRT MEM : 12.703663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.665271 s ] [ CPU TIME: 1655.459847 s ] <<<<< .. + +* Energy of state 1 -263.0292446074412 +* S^2 of state 1 0.1732222000117389E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.567715 GB ] [ VIRT MEM : 12.703663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.103941 s ] [ CPU TIME: 1706.751290 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 236 +* Number of unique alpha determinants 236 + +.. >>>>> [ RES MEM : 1.567715 GB ] [ VIRT MEM : 12.703663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.104755 s ] [ CPU TIME: 1706.856725 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0292446074412 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 9.628137407278389E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4623204361177950 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.02924461 +# PT2 -0.40237241 0.00000000 +# rPT2 -0.36703389 0.00000000 +# +# E+PT2 -263.43161702 0.00000000 +# E+rPT2 -263.39627849 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.732222000117389E-002 + E = -263.029244607441 + Variance = 1.79848150934230 +/- 0.000000000000000E+000 + PT norm = 0.310292400926584 +/- 0.000000000000000E+000 + PT2 = -0.402372412474329 +/- 0.000000000000000E+000 + rPT2 = -0.367033885634196 +/- 0.000000000000000E+000 + E+PT2 = -263.431617019916 +/- 0.000000000000000E+000 + E+rPT2 = -263.396278493075 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.42037283965 + Vee = 297.235905696633 + Vecp = 0.000000000000000E+000 + T = 262.903682315129 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4143 -263.50920103 + -0.4532 -263.50386514 + -0.4887 -263.49893463 + -0.5178 -263.50457386 + -0.5395 -263.50966268 + -0.5600 -263.51025562 + -0.5872 -263.50982431 + =========== =================== + +* Number of unique alpha determinants 352 +* Number of unique beta determinants 352 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.580070 GB ] [ VIRT MEM : 12.766247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.232351 s ] [ CPU TIME: 1976.356457 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.580074 GB ] [ VIRT MEM : 12.766247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.233209 s ] [ CPU TIME: 1976.469669 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.580074 GB ] [ VIRT MEM : 12.766247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.233872 s ] [ CPU TIME: 1976.554397 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.580074 GB ] [ VIRT MEM : 12.766247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.234545 s ] [ CPU TIME: 1976.640933 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.580074 GB ] [ VIRT MEM : 12.766247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.235554 s ] [ CPU TIME: 1976.768720 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.580074 GB ] [ VIRT MEM : 12.766247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.235822 s ] [ CPU TIME: 1976.802800 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3784094005823135E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0292446074 0.017322 0.160E-01 + 1 -263.0925211975 0.016879 0.231E-03 + 2 -263.0934743141 0.017229 0.113E-04 + 3 -263.0935240522 0.017257 0.458E-06 + 4 -263.0935260640 0.017268 0.265E-07 + 5 -263.0935261810 0.017266 0.173E-08 + 6 -263.0935261889 0.017263 0.853E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.581463 GB ] [ VIRT MEM : 12.767303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.254539 s ] [ CPU TIME: 1979.192775 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.581463 GB ] [ VIRT MEM : 12.767303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.254826 s ] [ CPU TIME: 1979.230965 s ] <<<<< .. + +* Energy of state 1 -263.0935261889448 +* S^2 of state 1 0.1726323096739534E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.581680 GB ] [ VIRT MEM : 12.767303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.714960 s ] [ CPU TIME: 2025.437553 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.581680 GB ] [ VIRT MEM : 12.767303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.721276 s ] [ CPU TIME: 2026.243725 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0935261889448 + +.. >>>>> [ RES MEM : 1.581726 GB ] [ VIRT MEM : 12.767303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.723133 s ] [ CPU TIME: 2026.481798 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + +.. >>>>> [ RES MEM : 1.581726 GB ] [ VIRT MEM : 12.767303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.728940 s ] [ CPU TIME: 2027.222165 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493653088808060E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.437811 0.342E-03 1.612591 0.830E-03 0.079400 0.893E-04 1.3863 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.940348649429341E-002 + ------- + +.. >>>>> [ RES MEM : 1.604843 GB ] [ VIRT MEM : 12.782944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.598911 s ] [ CPU TIME: 2249.884637 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.604843 GB ] [ VIRT MEM : 12.782944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.604806 s ] [ CPU TIME: 2250.640901 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5436086712792692 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.09352619 +# PT2 -0.34424980 0.00014424 +# rPT2 -0.31892597 0.00013363 +# +# E+PT2 -263.43777599 0.00014424 +# E+rPT2 -263.41245216 0.00013363 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.726323096739534E-002 + E = -263.093526188945 + Variance = 1.61171711443959 +/- 9.313012047151949E-004 + PT norm = 0.281786242556824 +/- 5.006764183204763E-005 + PT2 = -0.344249801014474 +/- 1.442435177719033E-004 + rPT2 = -0.318925967278959 +/- 1.336326216995834E-004 + E+PT2 = -263.437775989959 +/- 1.442435177719033E-004 + E+rPT2 = -263.412452156224 +/- 1.336326216995834E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.43251212736 + Vee = 297.150306445401 + Vecp = 0.000000000000000E+000 + T = 262.937139272576 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3670 -263.51967361 + -0.4143 -263.51495328 + -0.4532 -263.51040786 + -0.4887 -263.50601130 + -0.5178 -263.50813644 + -0.5395 -263.51087517 + -0.5600 -263.51112145 + =========== =================== + +* Number of unique alpha determinants 634 +* Number of unique beta determinants 634 + +.. >>>>> [ RES MEM : 1.605431 GB ] [ VIRT MEM : 12.782944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.663585 s ] [ CPU TIME: 2258.112228 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7057201117277145E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0935261889 0.017263 0.168E-01 + 1 -263.1591566772 0.019952 0.241E-03 + 2 -263.1600819652 0.020321 0.165E-04 + 3 -263.1601294872 0.020384 0.209E-05 + 4 -263.1601346606 0.020351 0.227E-06 + 5 -263.1601353275 0.020360 0.122E-07 + 6 -263.1601353848 0.020361 0.808E-09 + 7 -263.1601353883 0.020360 0.388E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.606972 GB ] [ VIRT MEM : 12.784168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.689567 s ] [ CPU TIME: 2261.433928 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.606972 GB ] [ VIRT MEM : 12.784168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.689865 s ] [ CPU TIME: 2261.474135 s ] <<<<< .. + +* Energy of state 1 -263.1601353882804 +* S^2 of state 1 0.2036020699854798E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.607204 GB ] [ VIRT MEM : 12.784168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.079010 s ] [ CPU TIME: 2302.520236 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.607204 GB ] [ VIRT MEM : 12.784168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.084265 s ] [ CPU TIME: 2303.191331 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1601353882804 + +.. >>>>> [ RES MEM : 1.607468 GB ] [ VIRT MEM : 12.784168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.086269 s ] [ CPU TIME: 2303.448317 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + +.. >>>>> [ RES MEM : 1.607468 GB ] [ VIRT MEM : 12.784168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.090542 s ] [ CPU TIME: 2303.992993 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949061065912246E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.449131 0.102E-02 1.440620 0.842E-02 0.063278 0.131E-03 2.4486 + 24 -263.448985 0.140E-03 1.439776 0.117E-02 0.063253 0.200E-04 3.5233 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.325345976947552E-002 + ------- + +.. >>>>> [ RES MEM : 1.653893 GB ] [ VIRT MEM : 12.827194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.048643 s ] [ CPU TIME: 2800.133115 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.653893 GB ] [ VIRT MEM : 12.827194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.053177 s ] [ CPU TIME: 2800.714430 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6217096870973828 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.16013539 +# PT2 -0.28885435 0.00010497 +# rPT2 -0.27167027 0.00009872 +# +# E+PT2 -263.44898974 0.00010497 +# E+rPT2 -263.43180566 0.00009872 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.036020699854798E-002 + E = -263.160135388280 + Variance = 1.43984217822531 +/- 8.822479501291120E-004 + PT norm = 0.251502405096801 +/- 2.860093810136412E-005 + PT2 = -0.288854354415180 +/- 1.049694170072550E-004 + rPT2 = -0.271670269925862 +/- 9.872473589694543E-005 + E+PT2 = -263.448989742696 +/- 1.049694170072550E-004 + E+rPT2 = -263.431805658206 +/- 9.872473589694543E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.45643351005 + Vee = 297.066919073198 + Vecp = 0.000000000000000E+000 + T = 262.977838828132 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3189 -263.54306782 + -0.3670 -263.53239709 + -0.4143 -263.52545064 + -0.4532 -263.52017237 + -0.4887 -263.51551091 + -0.5178 -263.51546552 + -0.5395 -263.51646383 + =========== =================== + +* Number of unique alpha determinants 1128 +* Number of unique beta determinants 1128 + +.. >>>>> [ RES MEM : 1.655186 GB ] [ VIRT MEM : 12.842834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.614528 s ] [ CPU TIME: 2833.039521 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1323598995804787E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1601353883 0.020360 0.157E-01 + 1 -263.2240679288 0.017417 0.309E-03 + 2 -263.2253285462 0.018064 0.265E-04 + 3 -263.2253971083 0.018024 0.426E-05 + 4 -263.2254037241 0.018046 0.968E-07 + 5 -263.2254041613 0.018045 0.816E-08 + 6 -263.2254041997 0.018040 0.673E-09 + 7 -263.2254042027 0.018039 0.565E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.659523 GB ] [ VIRT MEM : 12.842834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.662707 s ] [ CPU TIME: 2839.198161 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.659523 GB ] [ VIRT MEM : 12.842834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.662982 s ] [ CPU TIME: 2839.239555 s ] <<<<< .. + +* Energy of state 1 -263.2254042027174 +* S^2 of state 1 0.1803863970415472E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.659622 GB ] [ VIRT MEM : 12.842834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.133688 s ] [ CPU TIME: 2888.841134 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.660027 GB ] [ VIRT MEM : 12.842834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.139914 s ] [ CPU TIME: 2889.638662 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2254042027174 + +.. >>>>> [ RES MEM : 1.660168 GB ] [ VIRT MEM : 12.842834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.143547 s ] [ CPU TIME: 2890.104850 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + +.. >>>>> [ RES MEM : 1.660168 GB ] [ VIRT MEM : 12.842834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.146234 s ] [ CPU TIME: 2890.447594 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085983827710152 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.464688 0.102E-02 1.283456 0.913E-02 0.049269 0.115E-03 4.6060 + 30 -263.464871 0.153E-03 1.283929 0.150E-02 0.049313 0.163E-04 5.6612 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.931847985647764E-002 + ------- + +.. >>>>> [ RES MEM : 1.774712 GB ] [ VIRT MEM : 12.952457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.223993 s ] [ CPU TIME: 3665.411527 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.774712 GB ] [ VIRT MEM : 12.952457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.226671 s ] [ CPU TIME: 3665.758021 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6915529379770751 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.22540420 +# PT2 -0.23950885 0.00014753 +# rPT2 -0.22825182 0.00014059 +# +# E+PT2 -263.46491306 0.00014753 +# E+rPT2 -263.45365602 0.00014059 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.803863970415472E-002 + E = -263.225404202717 + Variance = 1.28425344241082 +/- 1.322498678846372E-003 + PT norm = 0.222077643756587 +/- 4.042236638020006E-005 + PT2 = -0.239508853285457 +/- 1.475283593218062E-004 + rPT2 = -0.228251820475149 +/- 1.405944545472835E-004 + E+PT2 = -263.464913056003 +/- 1.475283593218062E-004 + E+rPT2 = -263.453656023193 +/- 1.405944545472835E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.47989789324 + Vee = 296.991895766285 + Vecp = 0.000000000000000E+000 + T = 263.011057703792 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2717 -263.56852391 + -0.3189 -263.55649079 + -0.3670 -263.54575385 + -0.4143 -263.53778038 + -0.4532 -263.53183212 + -0.4887 -263.52678903 + -0.5178 -263.52532125 + =========== =================== + +* Number of unique alpha determinants 2017 +* Number of unique beta determinants 2017 + +.. >>>>> [ RES MEM : 1.776752 GB ] [ VIRT MEM : 12.952457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.332886 s ] [ CPU TIME: 3679.260639 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2507392317056656E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2254042027 0.018039 0.147E-01 + 1 -263.2856631366 0.014276 0.351E-03 + 2 -263.2871675695 0.015094 0.241E-04 + 3 -263.2872761638 0.015360 0.254E-05 + 4 -263.2872875433 0.015470 0.231E-06 + 5 -263.2872885268 0.015485 0.187E-07 + 6 -263.2872886142 0.015484 0.195E-08 + 7 -263.2872886237 0.015483 0.220E-09 + 8 -263.2872886248 0.015482 0.260E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.785595 GB ] [ VIRT MEM : 12.962246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.437775 s ] [ CPU TIME: 3692.654046 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.782532 GB ] [ VIRT MEM : 12.957352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.438534 s ] [ CPU TIME: 3692.758428 s ] <<<<< .. + +* Energy of state 1 -263.2872886247628 +* S^2 of state 1 0.1548215673114497E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.782986 GB ] [ VIRT MEM : 12.957352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.645396 s ] [ CPU TIME: 3715.640404 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.782986 GB ] [ VIRT MEM : 12.957352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.649313 s ] [ CPU TIME: 3716.142682 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.2872886247628 + +.. >>>>> [ RES MEM : 1.784313 GB ] [ VIRT MEM : 12.957352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.652881 s ] [ CPU TIME: 3716.599484 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.780613 GB ] [ VIRT MEM : 12.953442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.654506 s ] [ CPU TIME: 3716.807875 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10572 +* Number of fragmented tasks 332 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796485662460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.482738 0.306E-03 1.148611 0.683E-02 0.036911 0.109E-03 4.6079 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.694141823719469E-002 + ------- + +.. >>>>> [ RES MEM : 2.025578 GB ] [ VIRT MEM : 13.187336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.987344 s ] [ CPU TIME: 4396.513533 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.025578 GB ] [ VIRT MEM : 13.187336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.988567 s ] [ CPU TIME: 4396.672639 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7527249310553035 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.28728862 +# PT2 -0.19540448 0.00026263 +# rPT2 -0.18844313 0.00025327 +# +# E+PT2 -263.48269311 0.00026263 +# E+rPT2 -263.47573175 0.00025327 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.548215673114497E-002 + E = -263.287288624763 + Variance = 1.14622297548351 +/- 2.056597922298899E-003 + PT norm = 0.192201504253205 +/- 1.113385500283321E-004 + PT2 = -0.195404481514520 +/- 2.626254840632660E-004 + rPT2 = -0.188443125212135 +/- 2.532693548973389E-004 + E+PT2 = -263.482693106277 +/- 2.626254840632660E-004 + E+rPT2 = -263.475731749975 +/- 2.532693548973389E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.47016092570 + Vee = 296.909397698997 + Vecp = 0.000000000000000E+000 + T = 263.021934381499 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2283 -263.58023201 + -0.2717 -263.57474937 + -0.3189 -263.56568138 + -0.3670 -263.55633630 + -0.4143 -263.54860228 + -0.4532 -263.54261142 + -0.4887 -263.53752647 + =========== =================== + +* Number of unique alpha determinants 3937 +* Number of unique beta determinants 3937 + +.. >>>>> [ RES MEM : 2.027622 GB ] [ VIRT MEM : 13.183426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.134656 s ] [ CPU TIME: 4415.254407 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4949513822793961E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2872886248 0.015482 0.116E-01 + 1 -263.3375829376 0.009913 0.346E-03 + 2 -263.3389277076 0.010274 0.557E-04 + 3 -263.3390566549 0.010342 0.153E-04 + 4 -263.3390867081 0.010495 0.117E-05 + 5 -263.3390919858 0.010590 0.130E-06 + 6 -263.3390925950 0.010624 0.132E-07 + 7 -263.3390926556 0.010632 0.125E-08 + 8 -263.3390926613 0.010634 0.128E-09 + 9 -263.3390926619 0.010634 0.151E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.044464 GB ] [ VIRT MEM : 13.209812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.353584 s ] [ CPU TIME: 4443.269654 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.034378 GB ] [ VIRT MEM : 13.194172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.355349 s ] [ CPU TIME: 4443.499858 s ] <<<<< .. + +* Energy of state 1 -263.3390926619327 +* S^2 of state 1 0.1063442035563160E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.025330 GB ] [ VIRT MEM : 13.187336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.711653 s ] [ CPU TIME: 4483.587243 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.025330 GB ] [ VIRT MEM : 13.187336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.718445 s ] [ CPU TIME: 4484.457190 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.3390926619327 + +.. >>>>> [ RES MEM : 2.026608 GB ] [ VIRT MEM : 13.187160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.723798 s ] [ CPU TIME: 4485.141210 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.022968 GB ] [ VIRT MEM : 13.183426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.725432 s ] [ CPU TIME: 4485.353133 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21182 +* Number of fragmented tasks 351 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.497675 0.117E-02 1.019284 0.964E-02 0.027202 0.164E-03 6.5221 + 18 -263.498579 0.414E-03 1.027822 0.413E-02 0.027305 0.443E-04 7.6842 + 23 -263.498531 0.314E-03 1.027278 0.317E-02 0.027301 0.331E-04 8.8429 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.729326417851601E-002 + ------- + +.. >>>>> [ RES MEM : 2.404888 GB ] [ VIRT MEM : 13.551445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.554188 s ] [ CPU TIME: 5738.748416 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.404888 GB ] [ VIRT MEM : 13.551445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.555450 s ] [ CPU TIME: 5738.911843 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8012843095596095 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.33909266 +# PT2 -0.15934026 0.00031934 +# rPT2 -0.15510689 0.00031086 +# +# E+PT2 -263.49843292 0.00031934 +# E+rPT2 -263.49419955 0.00031086 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.063442035563160E-002 + E = -263.339092661933 + Variance = 1.02611178501028 +/- 3.128957037036613E-003 + PT norm = 0.165206731638018 +/- 1.038410167162893E-004 + PT2 = -0.159340259459354 +/- 3.193441209075353E-004 + rPT2 = -0.155106886237371 +/- 3.108597437976016E-004 + E+PT2 = -263.498432921392 +/- 3.193441209075353E-004 + E+rPT2 = -263.494199548170 +/- 3.108597437976016E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51238273499 + Vee = 296.868325560046 + Vecp = 0.000000000000000E+000 + T = 263.053424292573 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1884 -263.58012654 + -0.2283 -263.58017873 + -0.2717 -263.57700369 + -0.3189 -263.57050963 + -0.3670 -263.56297097 + -0.4143 -263.55617303 + -0.4532 -263.55065666 + =========== =================== + +* Number of unique alpha determinants 7630 +* Number of unique beta determinants 7630 + +.. >>>>> [ RES MEM : 2.407803 GB ] [ VIRT MEM : 13.551445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.710162 s ] [ CPU TIME: 5758.625455 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9756597504019737E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3390926619 0.010634 0.802E-02 + 1 -263.3757059939 0.006889 0.282E-03 + 2 -263.3766508549 0.006844 0.571E-04 + 3 -263.3767476202 0.006710 0.925E-05 + 4 -263.3767689006 0.006636 0.839E-06 + 5 -263.3767728789 0.006600 0.121E-06 + 6 -263.3767734828 0.006587 0.183E-07 + 7 -263.3767735736 0.006583 0.251E-08 + 8 -263.3767735856 0.006582 0.352E-09 + 9 -263.3767735873 0.006582 0.522E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.440228 GB ] [ VIRT MEM : 13.605167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.320111 s ] [ CPU TIME: 5836.681907 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.420124 GB ] [ VIRT MEM : 13.572933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.323225 s ] [ CPU TIME: 5837.085272 s ] <<<<< .. + +* Energy of state 1 -263.3767735872756 +* S^2 of state 1 0.6582172452398510E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.399189 GB ] [ VIRT MEM : 13.552326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.828467 s ] [ CPU TIME: 5892.224003 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.400875 GB ] [ VIRT MEM : 13.552326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.840269 s ] [ CPU TIME: 5893.734282 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.3767735872756 + +.. >>>>> [ RES MEM : 2.403687 GB ] [ VIRT MEM : 13.556061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.850133 s ] [ CPU TIME: 5894.995996 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.399952 GB ] [ VIRT MEM : 13.552326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.851918 s ] [ CPU TIME: 5895.226640 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47945 +* Number of fragmented tasks 5824 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.511214 0.104E-02 0.935677 0.116E-01 0.020953 0.904E-04 7.9637 + 14 -263.511356 0.480E-03 0.936506 0.471E-02 0.020989 0.525E-04 9.4154 + 18 -263.511600 0.421E-03 0.938987 0.401E-02 0.021015 0.468E-04 10.4673 + 20 -263.511497 0.401E-03 0.938397 0.347E-02 0.020999 0.513E-04 11.5680 + 24 -263.511436 0.338E-03 0.937621 0.295E-02 0.020995 0.431E-04 12.5807 + 27 -263.511378 0.311E-03 0.937293 0.271E-02 0.020986 0.395E-04 13.6778 + 30 -263.511324 0.298E-03 0.936816 0.257E-02 0.020979 0.383E-04 15.1571 + 33 -263.511311 0.273E-03 0.936631 0.235E-02 0.020978 0.346E-04 16.1850 + 37 -263.511403 0.245E-03 0.937465 0.208E-02 0.020988 0.313E-04 17.3627 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.098992249909255E-002 + ------- + +.. >>>>> [ RES MEM : 3.088531 GB ] [ VIRT MEM : 14.227276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.985223 s ] [ CPU TIME: 8208.560602 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.088531 GB ] [ VIRT MEM : 14.227276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.987135 s ] [ CPU TIME: 8208.807890 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8341003931165411 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.37677359 +# PT2 -0.13466078 0.00022481 +# rPT2 -0.13189237 0.00022019 +# +# E+PT2 -263.51143437 0.00022481 +# E+rPT2 -263.50866596 0.00022019 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.582172452398510E-003 + E = -263.376773587276 + Variance = 0.937855192489052 +/- 1.975883183621931E-003 + PT norm = 0.144878992607944 +/- 9.725760703671673E-005 + PT2 = -0.134660781201145 +/- 2.248110831543793E-004 + rPT2 = -0.131892370564769 +/- 2.201893262610328E-004 + E+PT2 = -263.511434368477 +/- 2.248110831543793E-004 + E+rPT2 = -263.508665957840 +/- 2.201893262610328E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.55055793497 + Vee = 296.839394063043 + Vecp = 0.000000000000000E+000 + T = 263.082850064210 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1551 -263.59085630 + -0.1884 -263.58484908 + -0.2283 -263.58292314 + -0.2717 -263.57987585 + -0.3189 -263.57446520 + -0.3670 -263.56803181 + -0.4143 -263.56198794 + =========== =================== + +* Number of unique alpha determinants 14839 +* Number of unique beta determinants 14839 + +.. >>>>> [ RES MEM : 3.094418 GB ] [ VIRT MEM : 14.227276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.884959 s ] [ CPU TIME: 8286.624784 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1927785873413086 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3767735873 0.006582 0.531E-02 + 1 -263.4032290754 0.004322 0.266E-03 + 2 -263.4039617409 0.004363 0.616E-04 + 3 -263.4040540877 0.004315 0.524E-05 + 4 -263.4040702367 0.004269 0.582E-06 + 5 -263.4040731847 0.004237 0.109E-06 + 6 -263.4040737616 0.004224 0.194E-07 + 7 -263.4040738616 0.004220 0.286E-08 + 8 -263.4040738754 0.004218 0.452E-09 + 9 -263.4040738776 0.004218 0.711E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.190815 GB ] [ VIRT MEM : 14.334709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.464802 s ] [ CPU TIME: 8488.244648 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.150551 GB ] [ VIRT MEM : 14.270248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.470111 s ] [ CPU TIME: 8488.927874 s ] <<<<< .. + +* Energy of state 1 -263.4040738775539 +* S^2 of state 1 0.4217967559182795E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.112114 GB ] [ VIRT MEM : 14.227276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.587707 s ] [ CPU TIME: 8563.903631 s ] <<<<< .. + +* Number of generators 81919 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.112114 GB ] [ VIRT MEM : 14.227276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.606401 s ] [ CPU TIME: 8566.298437 s ] <<<<< .. + +* Number of selectors 81919 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.4040738775539 + +.. >>>>> [ RES MEM : 3.123604 GB ] [ VIRT MEM : 14.237064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.625165 s ] [ CPU TIME: 8568.699703 s ] <<<<< .. + +* Number of generators 81919 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.123604 GB ] [ VIRT MEM : 14.237064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.626724 s ] [ CPU TIME: 8568.898954 s ] <<<<< .. + +* Number of selectors 81919 +* pt2_n_tasks_max 9 +* Number of tasks 98855 +* Number of fragmented tasks 7214 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347270585597 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.522758 0.141E-02 0.876309 0.106E-01 0.017145 0.233E-03 8.7582 + 5 -263.521831 0.674E-03 0.869430 0.555E-02 0.017010 0.106E-03 10.4707 + 6 -263.521533 0.667E-03 0.867291 0.510E-02 0.016964 0.107E-03 11.8094 + 7 -263.521402 0.613E-03 0.864874 0.582E-02 0.016969 0.820E-04 13.1705 + 8 -263.521682 0.454E-03 0.869066 0.511E-02 0.016972 0.615E-04 14.6475 + 9 -263.522016 0.504E-03 0.870706 0.462E-02 0.017032 0.796E-04 15.6987 + 11 -263.522183 0.446E-03 0.871130 0.356E-02 0.017067 0.765E-04 16.7254 + 12 -263.522297 0.463E-03 0.872455 0.323E-02 0.017077 0.812E-04 17.9108 + 14 -263.522123 0.440E-03 0.871608 0.340E-02 0.017046 0.725E-04 19.3316 + 16 -263.522194 0.451E-03 0.872307 0.324E-02 0.017052 0.743E-04 20.3399 + 18 -263.522064 0.418E-03 0.871078 0.338E-02 0.017038 0.641E-04 21.6759 + 19 -263.521985 0.403E-03 0.870708 0.322E-02 0.017024 0.623E-04 22.7812 + 20 -263.521885 0.395E-03 0.869968 0.314E-02 0.017009 0.610E-04 23.7871 + 23 -263.521785 0.359E-03 0.868478 0.309E-02 0.017006 0.518E-04 24.9993 + 25 -263.521708 0.332E-03 0.867300 0.309E-02 0.017005 0.457E-04 26.3505 + 27 -263.521879 0.331E-03 0.868947 0.310E-02 0.017023 0.441E-04 27.7066 + 29 -263.521811 0.355E-03 0.868426 0.316E-02 0.017013 0.477E-04 29.5365 + 31 -263.521866 0.339E-03 0.868763 0.312E-02 0.017021 0.434E-04 30.9248 + 33 -263.521880 0.314E-03 0.868748 0.290E-02 0.017024 0.398E-04 32.2255 + 34 -263.521941 0.311E-03 0.869463 0.291E-02 0.017028 0.389E-04 33.2561 + 37 -263.521934 0.280E-03 0.869369 0.267E-02 0.017028 0.343E-04 34.5682 + 40 -263.521780 0.300E-03 0.868542 0.275E-02 0.017003 0.373E-04 35.8444 + 42 -263.521844 0.293E-03 0.868689 0.263E-02 0.017018 0.378E-04 37.6292 + 45 -263.521789 0.276E-03 0.867953 0.244E-02 0.017015 0.359E-04 38.9682 + 47 -263.521857 0.269E-03 0.868720 0.239E-02 0.017020 0.347E-04 40.0049 + 50 -263.521871 0.248E-03 0.868876 0.211E-02 0.017021 0.332E-04 41.5100 + 53 -263.521972 0.236E-03 0.869897 0.204E-02 0.017031 0.310E-04 42.6934 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.702851214018330E-002 + ------- + +.. >>>>> [ RES MEM : 4.511082 GB ] [ VIRT MEM : 15.624287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.644962 s ] [ CPU TIME: 14185.095032 s ] <<<<< .. + +* Number of generators 81919 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.511082 GB ] [ VIRT MEM : 15.624287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.647086 s ] [ CPU TIME: 14185.369448 s ] <<<<< .. + +* Number of selectors 81919 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8562861105187630 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40407388 +# PT2 -0.11784930 0.00020754 +# rPT2 -0.11587610 0.00020407 +# +# E+PT2 -263.52192318 0.00020754 +# E+rPT2 -263.51994998 0.00020407 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.217967559182795E-003 + E = -263.404073877554 + Variance = 0.869252794300553 +/- 1.802761379445058E-003 + PT norm = 0.130493341363394 +/- 1.055136068372228E-004 + PT2 = -0.117849301907861 +/- 2.075417938317054E-004 + rPT2 = -0.115876104259717 +/- 2.040668391832643E-004 + E+PT2 = -263.521923179462 +/- 2.075417938317054E-004 + E+rPT2 = -263.519949981814 +/- 2.040668391832643E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.55378828548 + Vee = 296.791038888502 + Vecp = 0.000000000000000E+000 + T = 263.107135298983 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1319 -263.60158878 + -0.1551 -263.59543272 + -0.1884 -263.58917618 + -0.2283 -263.58618993 + -0.2717 -263.58295992 + -0.3189 -263.57804174 + -0.3670 -263.57226991 + =========== =================== + +* Number of unique alpha determinants 27368 +* Number of unique beta determinants 27368 + +.. >>>>> [ RES MEM : 4.509605 GB ] [ VIRT MEM : 15.619373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.561119 s ] [ CPU TIME: 14302.112827 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3732885755598545 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4040738776 0.004218 0.361E-02 + 1 -263.4241567405 0.003057 0.253E-03 + 2 -263.4247005435 0.003132 0.505E-04 + 3 -263.4247852031 0.003138 0.328E-05 + 4 -263.4247975044 0.003124 0.323E-06 + 5 -263.4247992459 0.003119 0.563E-07 + 6 -263.4247995552 0.003117 0.117E-07 + 7 -263.4247996193 0.003115 0.226E-08 + 8 -263.4247996312 0.003114 0.430E-09 + 9 -263.4247996334 0.003114 0.767E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.581043 GB ] [ VIRT MEM : 15.754528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.926668 s ] [ CPU TIME: 15117.406898 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.422424 GB ] [ VIRT MEM : 15.539673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.943384 s ] [ CPU TIME: 15119.563512 s ] <<<<< .. + +* Energy of state 1 -263.4247996333620 +* S^2 of state 1 0.3113988590313643E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.419785 GB ] [ VIRT MEM : 15.539673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.044579 s ] [ CPU TIME: 15200.971353 s ] <<<<< .. + +* Number of generators 163837 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.417450 GB ] [ VIRT MEM : 15.534668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.121979 s ] [ CPU TIME: 15210.878922 s ] <<<<< .. + +* Number of selectors 163837 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.4247996333620 + +.. >>>>> [ RES MEM : 4.438129 GB ] [ VIRT MEM : 15.555183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.161047 s ] [ CPU TIME: 15215.879257 s ] <<<<< .. + +* Number of generators 163837 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.438179 GB ] [ VIRT MEM : 15.555183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.163838 s ] [ CPU TIME: 15216.233853 s ] <<<<< .. + +* Number of selectors 163837 +* pt2_n_tasks_max 17 +* Number of tasks 194269 +* Number of fragmented tasks 8298 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310237579048 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.531454 0.401E-03 0.824930 0.486E-02 0.014497 0.432E-04 16.9793 + 4 -263.531424 0.489E-03 0.821326 0.617E-02 0.014549 0.106E-03 21.0333 + 5 -263.531045 0.476E-03 0.817406 0.579E-02 0.014508 0.899E-04 24.1282 + 6 -263.530499 0.687E-03 0.812718 0.678E-02 0.014447 0.955E-04 28.3168 + 7 -263.530245 0.579E-03 0.809978 0.624E-02 0.014422 0.668E-04 30.6957 + 8 -263.529707 0.784E-03 0.805931 0.697E-02 0.014346 0.103E-03 33.8480 + 9 -263.529945 0.723E-03 0.807142 0.620E-02 0.014390 0.101E-03 36.7641 + 11 -263.530282 0.590E-03 0.809277 0.474E-02 0.014443 0.849E-04 38.5234 + 12 -263.530085 0.495E-03 0.808113 0.433E-02 0.014410 0.669E-04 40.4436 + 13 -263.530186 0.476E-03 0.809199 0.413E-02 0.014418 0.643E-04 42.0101 + 14 -263.530230 0.442E-03 0.809940 0.389E-02 0.014419 0.595E-04 43.9805 + 15 -263.530184 0.414E-03 0.809255 0.368E-02 0.014420 0.553E-04 45.6986 + 18 -263.530368 0.393E-03 0.811326 0.366E-02 0.014436 0.486E-04 48.7241 + 19 -263.530194 0.370E-03 0.809112 0.359E-02 0.014423 0.430E-04 51.3055 + 20 -263.530081 0.369E-03 0.808095 0.356E-02 0.014409 0.432E-04 53.2836 + 22 -263.530223 0.340E-03 0.809801 0.339E-02 0.014420 0.376E-04 55.0468 + 24 -263.530140 0.324E-03 0.809150 0.330E-02 0.014408 0.355E-04 57.3838 + 26 -263.530306 0.333E-03 0.810881 0.337E-02 0.014424 0.360E-04 59.4026 + 27 -263.530282 0.302E-03 0.810562 0.309E-02 0.014423 0.322E-04 61.5745 + 28 -263.530245 0.293E-03 0.809888 0.305E-02 0.014424 0.311E-04 63.5490 + 29 -263.530217 0.284E-03 0.809676 0.295E-02 0.014420 0.302E-04 65.5388 + 30 -263.530288 0.284E-03 0.810184 0.290E-02 0.014430 0.310E-04 67.3954 + 32 -263.530266 0.264E-03 0.810100 0.265E-02 0.014425 0.300E-04 69.6217 + 33 -263.530260 0.256E-03 0.809815 0.258E-02 0.014429 0.293E-04 71.0510 + 34 -263.530334 0.253E-03 0.810296 0.262E-02 0.014439 0.269E-04 72.8893 + 35 -263.530351 0.246E-03 0.810196 0.255E-02 0.014445 0.266E-04 74.3239 + 37 -263.530413 0.242E-03 0.810622 0.247E-02 0.014453 0.264E-04 75.8643 + 39 -263.530480 0.236E-03 0.811211 0.242E-02 0.014460 0.254E-04 77.3222 + 41 -263.530493 0.236E-03 0.811093 0.245E-02 0.014464 0.246E-04 79.7405 + 42 -263.530431 0.239E-03 0.810481 0.247E-02 0.014458 0.249E-04 81.4652 + 43 -263.530448 0.234E-03 0.810609 0.242E-02 0.014460 0.244E-04 83.0973 + 45 -263.530631 0.248E-03 0.812358 0.253E-02 0.014480 0.257E-04 84.6505 + 47 -263.530566 0.242E-03 0.811732 0.246E-02 0.014473 0.253E-04 86.4988 + 49 -263.530635 0.223E-03 0.812071 0.225E-02 0.014485 0.239E-04 87.6591 + 50 -263.530578 0.226E-03 0.811518 0.227E-02 0.014479 0.242E-04 89.3010 + 52 -263.530521 0.224E-03 0.811059 0.225E-02 0.014471 0.241E-04 90.7234 + 54 -263.530492 0.225E-03 0.810835 0.221E-02 0.014468 0.248E-04 92.2983 + 56 -263.530544 0.220E-03 0.811365 0.217E-02 0.014474 0.242E-04 93.4181 + 58 -263.530540 0.209E-03 0.811541 0.210E-02 0.014470 0.226E-04 94.6492 + 60 -263.530501 0.204E-03 0.810883 0.208E-02 0.014471 0.220E-04 95.7094 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.447057925270600E-002 + ------- + +.. >>>>> [ RES MEM : 4.513741 GB ] [ VIRT MEM : 15.637039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.721337 s ] [ CPU TIME: 27522.412452 s ] <<<<< .. + +* Number of generators 163837 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.513741 GB ] [ VIRT MEM : 15.637039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.758978 s ] [ CPU TIME: 27527.230118 s ] <<<<< .. + +* Number of selectors 163837 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8722084694448792 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42479963 +# PT2 -0.10570134 0.00020381 +# rPT2 -0.10419360 0.00020091 +# +# E+PT2 -263.53050098 0.00020381 +# E+rPT2 -263.52899324 0.00020091 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.113988590313643E-003 + E = -263.424799633362 + Variance = 0.810882523217076 +/- 2.083079632706293E-003 + PT norm = 0.120293720753437 +/- 9.128221413214618E-005 + PT2 = -0.105701344149390 +/- 2.038137586894112E-004 + rPT2 = -0.104193602368689 +/- 2.009065248984820E-004 + E+PT2 = -263.530500977511 +/- 2.038137586894112E-004 + E+rPT2 = -263.528993235731 +/- 2.009065248984820E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.52013727942 + Vee = 296.728980393530 + Vecp = 0.000000000000000E+000 + T = 263.114817032086 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1159 -263.60964798 + -0.1319 -263.60509523 + -0.1551 -263.59920341 + -0.1884 -263.59291879 + -0.2283 -263.58932722 + -0.2717 -263.58591373 + -0.3189 -263.58126157 + =========== =================== + +* Number of unique alpha determinants 47932 +* Number of unique beta determinants 47932 + +.. >>>>> [ RES MEM : 4.569794 GB ] [ VIRT MEM : 15.679012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.594227 s ] [ CPU TIME: 27761.684949 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7107198424637318 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4247996334 0.003114 0.261E-02 + 1 -263.4410534613 0.002600 0.261E-03 + 2 -263.4414979282 0.002702 0.395E-04 + 3 -263.4415796789 0.002742 0.284E-05 + 4 -263.4415926408 0.002744 0.389E-06 + 5 -263.4415949147 0.002748 0.795E-07 + 6 -263.4415953826 0.002749 0.180E-07 + 7 -263.4415954875 0.002749 0.346E-08 + 8 -263.4415955057 0.002749 0.614E-09 + 9 -263.4415955089 0.002748 0.112E-09 + 10 -263.4415955095 0.002748 0.222E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.537895 GB ] [ VIRT MEM : 15.752216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.806916 s ] [ CPU TIME: 29966.014934 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.205830 GB ] [ VIRT MEM : 15.322517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.838278 s ] [ CPU TIME: 29970.029712 s ] <<<<< .. + +* Energy of state 1 -263.4415955095174 +* S^2 of state 1 0.2748184742712244E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.119339 GB ] [ VIRT MEM : 15.237419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.052066 s ] [ CPU TIME: 30101.639994 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.098728 GB ] [ VIRT MEM : 15.213959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.142210 s ] [ CPU TIME: 30113.175786 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4415955095174 + +.. >>>>> [ RES MEM : 4.117413 GB ] [ VIRT MEM : 15.234451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.217803 s ] [ CPU TIME: 30122.849605 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.117413 GB ] [ VIRT MEM : 15.234451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.222741 s ] [ CPU TIME: 30123.480979 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* Number of tasks 376403 +* Number of fragmented tasks 9129 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236378766596 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.537055 0.147E-02 0.756757 0.152E-01 0.012554 0.143E-03 39.5770 + 4 -263.537114 0.996E-03 0.755808 0.103E-01 0.012580 0.102E-03 48.1315 + 5 -263.537491 0.857E-03 0.758949 0.857E-02 0.012623 0.878E-04 57.0840 + 6 -263.538630 0.139E-02 0.767660 0.115E-01 0.012782 0.181E-03 64.8860 + 7 -263.538347 0.117E-02 0.763878 0.103E-01 0.012764 0.147E-03 71.1823 + 8 -263.537972 0.110E-02 0.760605 0.100E-01 0.012722 0.127E-03 78.5756 + 9 -263.537838 0.101E-02 0.758577 0.937E-02 0.012713 0.116E-03 84.5923 + 10 -263.537514 0.968E-03 0.754964 0.921E-02 0.012683 0.109E-03 86.2940 + 11 -263.537391 0.859E-03 0.754128 0.831E-02 0.012664 0.959E-04 89.1493 + 12 -263.537191 0.788E-03 0.752576 0.762E-02 0.012638 0.880E-04 92.7889 + 13 -263.536872 0.841E-03 0.749631 0.808E-02 0.012602 0.932E-04 95.1311 + 14 -263.537131 0.808E-03 0.752122 0.781E-02 0.012631 0.891E-04 100.3011 + 15 -263.537471 0.827E-03 0.755153 0.789E-02 0.012672 0.927E-04 103.2889 + 17 -263.537435 0.722E-03 0.754065 0.696E-02 0.012676 0.805E-04 106.0545 + 18 -263.537333 0.688E-03 0.753193 0.661E-02 0.012663 0.770E-04 110.3534 + 19 -263.537346 0.650E-03 0.752966 0.625E-02 0.012669 0.731E-04 115.5397 + 20 -263.537223 0.639E-03 0.752277 0.596E-02 0.012649 0.752E-04 120.7295 + 22 -263.537207 0.582E-03 0.752218 0.543E-02 0.012646 0.684E-04 123.4524 + 23 -263.537351 0.558E-03 0.753377 0.534E-02 0.012667 0.630E-04 124.9125 + 24 -263.537264 0.541E-03 0.752772 0.514E-02 0.012654 0.616E-04 127.5177 + 25 -263.537200 0.523E-03 0.752298 0.496E-02 0.012645 0.598E-04 129.3097 + 26 -263.537083 0.523E-03 0.751493 0.495E-02 0.012628 0.599E-04 130.5395 + 27 -263.536974 0.515E-03 0.750602 0.485E-02 0.012614 0.593E-04 135.8816 + 28 -263.536845 0.513E-03 0.749477 0.481E-02 0.012599 0.592E-04 140.2018 + 29 -263.537083 0.550E-03 0.751900 0.524E-02 0.012624 0.628E-04 144.4685 + 30 -263.536996 0.538E-03 0.751306 0.510E-02 0.012611 0.621E-04 148.2815 + 31 -263.536903 0.529E-03 0.750447 0.500E-02 0.012601 0.610E-04 149.6366 + 32 -263.537259 0.569E-03 0.754115 0.557E-02 0.012635 0.632E-04 153.5549 + 33 -263.537152 0.561E-03 0.753127 0.548E-02 0.012623 0.626E-04 155.2426 + 34 -263.537086 0.549E-03 0.752344 0.538E-02 0.012618 0.609E-04 158.9314 + 35 -263.537124 0.498E-03 0.752520 0.497E-02 0.012625 0.543E-04 161.1216 + 36 -263.537153 0.484E-03 0.752838 0.484E-02 0.012629 0.528E-04 162.6595 + 37 -263.537066 0.481E-03 0.751925 0.482E-02 0.012620 0.521E-04 164.0980 + 39 -263.537010 0.464E-03 0.751172 0.464E-02 0.012616 0.503E-04 166.1834 + 40 -263.537075 0.454E-03 0.751865 0.461E-02 0.012625 0.487E-04 168.4485 + 41 -263.537045 0.444E-03 0.751698 0.450E-02 0.012619 0.477E-04 171.4935 + 42 -263.536969 0.440E-03 0.750972 0.445E-02 0.012611 0.474E-04 174.7390 + 43 -263.536882 0.428E-03 0.750334 0.436E-02 0.012599 0.458E-04 177.8244 + 45 -263.536812 0.412E-03 0.749637 0.419E-02 0.012591 0.441E-04 181.1805 + 47 -263.536984 0.417E-03 0.751143 0.420E-02 0.012612 0.452E-04 183.9428 + 48 -263.537026 0.410E-03 0.751705 0.415E-02 0.012614 0.443E-04 185.5864 + 49 -263.537090 0.388E-03 0.752565 0.394E-02 0.012618 0.419E-04 186.7498 + 50 -263.537058 0.382E-03 0.752332 0.388E-02 0.012614 0.414E-04 188.5419 + 51 -263.537131 0.382E-03 0.752960 0.385E-02 0.012622 0.415E-04 190.7609 + 52 -263.537208 0.382E-03 0.753757 0.386E-02 0.012631 0.416E-04 192.1016 + 54 -263.537229 0.352E-03 0.754011 0.358E-02 0.012632 0.383E-04 194.6552 + 55 -263.537228 0.345E-03 0.754048 0.351E-02 0.012632 0.376E-04 196.2116 + 58 -263.537219 0.337E-03 0.754048 0.342E-02 0.012629 0.367E-04 199.3371 + 60 -263.537147 0.331E-03 0.753471 0.335E-02 0.012620 0.361E-04 200.5933 + 62 -263.537006 0.319E-03 0.752217 0.321E-02 0.012602 0.355E-04 203.2451 + 63 -263.537030 0.314E-03 0.752483 0.317E-02 0.012604 0.349E-04 204.3585 + 67 -263.537227 0.291E-03 0.754248 0.298E-02 0.012628 0.318E-04 206.3510 + 68 -263.537229 0.287E-03 0.754165 0.294E-02 0.012629 0.313E-04 207.4814 + 69 -263.537209 0.283E-03 0.753919 0.291E-02 0.012628 0.309E-04 209.1910 + 71 -263.537131 0.280E-03 0.753015 0.290E-02 0.012621 0.304E-04 210.6666 + 74 -263.537124 0.287E-03 0.752815 0.290E-02 0.012623 0.320E-04 213.2287 + 76 -263.537093 0.282E-03 0.752501 0.285E-02 0.012619 0.314E-04 214.8800 + 77 -263.537161 0.281E-03 0.753048 0.287E-02 0.012628 0.309E-04 216.8563 + 79 -263.537182 0.275E-03 0.753185 0.280E-02 0.012632 0.303E-04 217.8765 + 80 -263.537179 0.272E-03 0.753203 0.276E-02 0.012630 0.299E-04 219.9847 + 82 -263.537179 0.265E-03 0.753175 0.269E-02 0.012630 0.292E-04 222.0767 + 84 -263.537148 0.249E-03 0.752973 0.257E-02 0.012627 0.271E-04 223.1303 + 85 -263.537133 0.246E-03 0.752744 0.255E-02 0.012626 0.268E-04 224.2275 + 86 -263.537105 0.245E-03 0.752431 0.254E-02 0.012623 0.266E-04 225.6744 + 87 -263.537090 0.243E-03 0.752297 0.251E-02 0.012622 0.264E-04 227.0191 + 90 -263.537147 0.240E-03 0.752937 0.246E-02 0.012626 0.259E-04 228.6585 + 91 -263.537123 0.238E-03 0.752712 0.245E-02 0.012624 0.258E-04 229.9596 + 92 -263.537130 0.236E-03 0.752649 0.242E-02 0.012626 0.256E-04 231.1688 + 95 -263.537133 0.232E-03 0.752576 0.237E-02 0.012628 0.253E-04 233.1848 + 96 -263.537070 0.234E-03 0.752009 0.239E-02 0.012621 0.251E-04 234.3239 + 97 -263.537062 0.232E-03 0.751933 0.237E-02 0.012619 0.249E-04 235.3557 + 100 -263.537114 0.232E-03 0.752413 0.236E-02 0.012625 0.250E-04 236.3825 + 103 -263.537105 0.226E-03 0.752406 0.230E-02 0.012623 0.243E-04 238.4724 + 104 -263.537110 0.220E-03 0.752465 0.226E-02 0.012624 0.235E-04 240.1123 + 105 -263.537094 0.219E-03 0.752246 0.225E-02 0.012623 0.233E-04 241.4025 + 109 -263.537037 0.204E-03 0.751676 0.212E-02 0.012616 0.215E-04 243.0229 + 110 -263.537021 0.203E-03 0.751479 0.211E-02 0.012615 0.213E-04 244.1472 + 111 -263.537050 0.203E-03 0.751830 0.212E-02 0.012618 0.213E-04 245.4303 + 113 -263.537066 0.200E-03 0.751895 0.209E-02 0.012620 0.210E-04 246.6257 + 114 -263.537079 0.199E-03 0.751943 0.207E-02 0.012623 0.210E-04 247.9251 + 115 -263.537082 0.197E-03 0.751990 0.205E-02 0.012623 0.208E-04 249.0264 + 118 -263.537120 0.193E-03 0.752254 0.200E-02 0.012629 0.205E-04 250.2496 + 120 -263.537144 0.191E-03 0.752485 0.198E-02 0.012631 0.203E-04 252.1424 + 122 -263.537147 0.188E-03 0.752475 0.195E-02 0.012632 0.200E-04 254.2897 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.263227734986063E-002 + ------- + +.. >>>>> [ RES MEM : 6.968262 GB ] [ VIRT MEM : 18.575729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 498.954897 s ] [ CPU TIME: 62695.086138 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.968262 GB ] [ VIRT MEM : 18.575729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 498.990263 s ] [ CPU TIME: 62699.612071 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8852494386020779 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44159551 +# PT2 -0.09555164 0.00018774 +# rPT2 -0.09435966 0.00018540 +# +# E+PT2 -263.53714715 0.00018774 +# E+rPT2 -263.53595517 0.00018540 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.748184742712244E-003 + E = -263.441595509517 + Variance = 0.752475226847719 +/- 1.946478202235090E-003 + PT norm = 0.112393404387716 +/- 8.897559924584237E-005 + PT2 = -9.555163589439694E-002 +/- 1.877410064097776E-004 + rPT2 = -9.435965851736743E-002 +/- 1.853989948859924E-004 + E+PT2 = -263.537147145412 +/- 1.877410064097776E-004 + E+rPT2 = -263.535955168035 +/- 1.853989948859924E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51138703406 + Vee = 296.685907023475 + Vecp = 0.000000000000000E+000 + T = 263.132344280622 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1042 -263.60275701 + -0.1159 -263.60636137 + -0.1319 -263.60493826 + -0.1551 -263.60068769 + -0.1884 -263.59516213 + -0.2283 -263.59152637 + -0.2717 -263.58814033 + =========== =================== + +* Number of unique alpha determinants 81351 +* Number of unique beta determinants 81354 + +.. >>>>> [ RES MEM : 3.654335 GB ] [ VIRT MEM : 14.717808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 503.368296 s ] [ CPU TIME: 63240.914248 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.345134090632200 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4415955095 0.002748 0.212E-02 + 1 -263.4559558610 0.002589 0.251E-03 + 2 -263.4563386191 0.002705 0.289E-04 + 3 -263.4564117778 0.002761 0.257E-05 + 4 -263.4564253860 0.002771 0.467E-06 + 5 -263.4564283480 0.002778 0.114E-06 + 6 -263.4564290347 0.002781 0.251E-07 + 7 -263.4564291828 0.002782 0.472E-08 + 8 -263.4564292083 0.002781 0.878E-09 + 9 -263.4564292130 0.002781 0.162E-09 + 10 -263.4564292139 0.002781 0.322E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.387310 GB ] [ VIRT MEM : 15.654724 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 542.915380 s ] [ CPU TIME: 68301.218274 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.723213 GB ] [ VIRT MEM : 14.795338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 542.988061 s ] [ CPU TIME: 68310.520543 s ] <<<<< .. + +* Energy of state 1 -263.4564292138987 +* S^2 of state 1 0.2781022465523908E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.707283 GB ] [ VIRT MEM : 14.790058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.433877 s ] [ CPU TIME: 68424.168113 s ] <<<<< .. + +* Number of generators 655341 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.490799 GB ] [ VIRT MEM : 14.553120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.707403 s ] [ CPU TIME: 68459.176344 s ] <<<<< .. + +* Number of selectors 655341 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4564292138987 + +.. >>>>> [ RES MEM : 3.577641 GB ] [ VIRT MEM : 14.644928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.911938 s ] [ CPU TIME: 68485.356727 s ] <<<<< .. + +* Number of generators 655341 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.577641 GB ] [ VIRT MEM : 14.644928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 546.920599 s ] [ CPU TIME: 68486.465061 s ] <<<<< .. + +* Number of selectors 655341 +* pt2_n_tasks_max 66 +* Number of tasks 748840 +* Number of fragmented tasks 9761 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615421902388 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.542161 0.248E-02 0.694991 0.263E-01 0.010966 0.223E-03 98.2349 + 4 -263.542596 0.174E-02 0.696029 0.177E-01 0.011053 0.178E-03 119.2900 + 5 -263.543319 0.155E-02 0.704464 0.163E-01 0.011117 0.154E-03 138.1031 + 6 -263.543237 0.127E-02 0.702303 0.134E-01 0.011122 0.129E-03 158.1218 + 7 -263.543782 0.122E-02 0.706193 0.121E-01 0.011202 0.133E-03 173.6111 + 8 -263.543429 0.112E-02 0.703277 0.108E-01 0.011158 0.127E-03 192.8736 + 9 -263.543323 0.101E-02 0.700752 0.100E-01 0.011164 0.113E-03 209.0668 + 10 -263.543470 0.916E-03 0.701805 0.903E-02 0.011186 0.104E-03 212.3017 + 11 -263.543604 0.846E-03 0.702301 0.808E-02 0.011209 0.101E-03 218.6037 + 12 -263.543407 0.746E-03 0.700226 0.737E-02 0.011189 0.851E-04 231.4112 + 13 -263.542940 0.773E-03 0.695470 0.794E-02 0.011144 0.817E-04 236.0909 + 14 -263.542961 0.715E-03 0.695988 0.735E-02 0.011143 0.755E-04 247.6106 + 15 -263.543059 0.672E-03 0.697343 0.697E-02 0.011149 0.704E-04 256.6994 + 16 -263.543263 0.669E-03 0.698953 0.677E-02 0.011175 0.724E-04 259.3564 + 17 -263.543421 0.648E-03 0.700055 0.645E-02 0.011197 0.714E-04 262.0403 + 18 -263.543368 0.612E-03 0.699574 0.610E-02 0.011190 0.676E-04 272.9397 + 19 -263.543071 0.648E-03 0.697108 0.624E-02 0.011151 0.732E-04 286.7762 + 20 -263.543303 0.658E-03 0.699276 0.631E-02 0.011176 0.739E-04 299.8619 + 21 -263.543177 0.638E-03 0.698071 0.612E-02 0.011162 0.717E-04 302.9640 + 22 -263.542966 0.652E-03 0.695956 0.635E-02 0.011141 0.709E-04 307.2335 + 23 -263.542851 0.634E-03 0.694912 0.616E-02 0.011127 0.691E-04 312.0672 + 24 -263.542906 0.609E-03 0.695564 0.593E-02 0.011131 0.663E-04 319.0464 + 25 -263.542974 0.570E-03 0.696181 0.557E-02 0.011139 0.619E-04 323.8994 + 26 -263.542920 0.550E-03 0.695955 0.536E-02 0.011130 0.602E-04 326.3930 + 27 -263.543024 0.539E-03 0.696572 0.519E-02 0.011146 0.601E-04 338.5754 + 28 -263.542926 0.529E-03 0.695187 0.519E-02 0.011141 0.580E-04 350.1299 + 29 -263.542983 0.521E-03 0.695533 0.507E-02 0.011151 0.581E-04 361.7232 + 30 -263.542905 0.510E-03 0.694783 0.495E-02 0.011142 0.569E-04 372.1252 + 31 -263.542960 0.496E-03 0.695575 0.485E-02 0.011145 0.550E-04 375.7243 + 32 -263.542986 0.481E-03 0.695900 0.471E-02 0.011146 0.533E-04 386.7052 + 33 -263.542977 0.465E-03 0.695692 0.455E-02 0.011147 0.518E-04 391.5131 + 34 -263.542868 0.464E-03 0.694599 0.455E-02 0.011136 0.513E-04 403.4370 + 35 -263.542733 0.474E-03 0.693129 0.461E-02 0.011125 0.525E-04 408.2619 + 36 -263.542812 0.468E-03 0.693965 0.456E-02 0.011133 0.516E-04 413.5156 + 37 -263.542783 0.456E-03 0.693568 0.445E-02 0.011131 0.503E-04 420.7069 + 39 -263.543054 0.480E-03 0.696363 0.468E-02 0.011157 0.530E-04 423.5603 + 40 -263.543096 0.469E-03 0.696976 0.460E-02 0.011159 0.517E-04 428.6807 + 41 -263.543144 0.441E-03 0.697005 0.436E-02 0.011170 0.481E-04 437.1033 + 42 -263.543112 0.431E-03 0.696654 0.427E-02 0.011166 0.471E-04 444.3833 + 43 -263.543081 0.422E-03 0.696229 0.419E-02 0.011165 0.460E-04 454.6369 + 44 -263.543027 0.416E-03 0.695573 0.414E-02 0.011160 0.451E-04 456.4013 + 45 -263.543078 0.398E-03 0.695900 0.400E-02 0.011167 0.425E-04 461.3753 + 46 -263.543127 0.392E-03 0.696662 0.399E-02 0.011169 0.416E-04 463.3400 + 47 -263.543094 0.385E-03 0.696446 0.390E-02 0.011164 0.410E-04 470.4781 + 48 -263.543140 0.372E-03 0.697045 0.375E-02 0.011167 0.405E-04 474.3568 + 49 -263.543020 0.378E-03 0.696005 0.383E-02 0.011152 0.407E-04 479.5975 + 50 -263.543011 0.371E-03 0.695755 0.376E-02 0.011154 0.399E-04 483.7878 + 51 -263.543089 0.372E-03 0.696739 0.381E-02 0.011160 0.396E-04 488.0428 + 52 -263.543058 0.365E-03 0.696501 0.375E-02 0.011155 0.387E-04 493.0903 + 53 -263.543020 0.360E-03 0.696175 0.370E-02 0.011150 0.383E-04 495.6343 + 54 -263.543040 0.354E-03 0.696221 0.363E-02 0.011154 0.379E-04 500.1154 + 55 -263.542984 0.343E-03 0.695665 0.353E-02 0.011149 0.365E-04 504.3600 + 56 -263.543028 0.340E-03 0.696197 0.351E-02 0.011152 0.360E-04 505.9088 + 58 -263.543116 0.340E-03 0.697081 0.355E-02 0.011161 0.357E-04 512.2151 + 60 -263.543068 0.328E-03 0.696305 0.336E-02 0.011160 0.355E-04 515.5640 + 61 -263.543115 0.326E-03 0.696667 0.332E-02 0.011166 0.354E-04 519.2095 + 62 -263.543061 0.325E-03 0.696096 0.332E-02 0.011161 0.351E-04 523.2304 + 63 -263.543094 0.322E-03 0.696353 0.327E-02 0.011166 0.349E-04 526.9951 + 65 -263.543079 0.312E-03 0.696423 0.317E-02 0.011162 0.340E-04 528.8848 + 67 -263.543156 0.304E-03 0.697611 0.310E-02 0.011164 0.335E-04 532.7882 + 68 -263.543123 0.301E-03 0.697320 0.307E-02 0.011160 0.333E-04 536.7643 + 69 -263.543178 0.302E-03 0.697924 0.308E-02 0.011165 0.331E-04 540.2378 + 71 -263.543180 0.295E-03 0.697796 0.300E-02 0.011167 0.324E-04 545.1106 + 73 -263.543247 0.308E-03 0.698517 0.314E-02 0.011174 0.331E-04 547.8043 + 74 -263.543336 0.316E-03 0.699478 0.324E-02 0.011183 0.337E-04 552.9026 + 75 -263.543359 0.313E-03 0.699618 0.320E-02 0.011186 0.334E-04 554.5827 + 76 -263.543279 0.319E-03 0.698861 0.325E-02 0.011177 0.341E-04 557.9007 + 77 -263.543293 0.315E-03 0.698866 0.321E-02 0.011180 0.338E-04 562.3943 + 78 -263.543348 0.303E-03 0.699195 0.312E-02 0.011189 0.323E-04 566.4889 + 80 -263.543295 0.300E-03 0.698773 0.309E-02 0.011182 0.318E-04 571.8457 + 81 -263.543273 0.297E-03 0.698542 0.306E-02 0.011180 0.315E-04 573.5069 + 82 -263.543283 0.293E-03 0.698741 0.303E-02 0.011180 0.311E-04 576.5156 + 84 -263.543274 0.286E-03 0.698542 0.296E-02 0.011180 0.304E-04 582.1172 + 85 -263.543340 0.271E-03 0.698913 0.284E-02 0.011191 0.282E-04 584.6538 + 86 -263.543361 0.268E-03 0.699125 0.282E-02 0.011194 0.279E-04 587.9564 + 87 -263.543396 0.267E-03 0.699452 0.281E-02 0.011197 0.279E-04 593.0888 + 89 -263.543419 0.264E-03 0.699688 0.277E-02 0.011199 0.274E-04 597.1844 + 91 -263.543339 0.264E-03 0.698924 0.276E-02 0.011190 0.275E-04 601.1017 + 92 -263.543321 0.262E-03 0.698729 0.274E-02 0.011189 0.273E-04 603.8957 + 93 -263.543358 0.254E-03 0.699171 0.267E-02 0.011191 0.264E-04 607.8562 + 96 -263.543386 0.251E-03 0.699440 0.263E-02 0.011194 0.261E-04 613.1119 + 97 -263.543373 0.248E-03 0.699370 0.260E-02 0.011192 0.259E-04 616.0523 + 98 -263.543372 0.246E-03 0.699452 0.258E-02 0.011191 0.257E-04 617.3072 + 100 -263.543397 0.238E-03 0.699473 0.251E-02 0.011196 0.250E-04 620.2124 + 101 -263.543388 0.236E-03 0.699317 0.249E-02 0.011196 0.248E-04 623.5184 + 103 -263.543384 0.232E-03 0.699273 0.244E-02 0.011195 0.243E-04 625.5268 + 104 -263.543422 0.233E-03 0.699652 0.245E-02 0.011199 0.244E-04 629.6705 + 105 -263.543390 0.233E-03 0.699278 0.245E-02 0.011197 0.242E-04 634.0289 + 107 -263.543413 0.231E-03 0.699475 0.244E-02 0.011200 0.240E-04 635.5336 + 109 -263.543433 0.229E-03 0.699719 0.240E-02 0.011201 0.240E-04 637.6459 + 110 -263.543405 0.229E-03 0.699457 0.239E-02 0.011198 0.240E-04 640.8605 + 111 -263.543383 0.228E-03 0.699269 0.238E-02 0.011195 0.239E-04 644.3731 + 113 -263.543433 0.227E-03 0.699842 0.239E-02 0.011200 0.238E-04 649.6923 + 114 -263.543426 0.225E-03 0.699770 0.237E-02 0.011199 0.236E-04 652.2620 + 115 -263.543421 0.221E-03 0.699630 0.235E-02 0.011200 0.226E-04 654.9452 + 118 -263.543421 0.218E-03 0.699710 0.232E-02 0.011199 0.222E-04 656.4833 + 119 -263.543412 0.216E-03 0.699621 0.230E-02 0.011198 0.220E-04 658.1997 + 120 -263.543398 0.215E-03 0.699452 0.229E-02 0.011197 0.218E-04 662.6649 + 122 -263.543359 0.213E-03 0.699117 0.226E-02 0.011192 0.218E-04 665.7487 + 123 -263.543271 0.214E-03 0.698370 0.226E-02 0.011181 0.222E-04 670.6282 + 124 -263.543238 0.215E-03 0.698026 0.227E-02 0.011178 0.222E-04 674.6775 + 125 -263.543229 0.214E-03 0.697853 0.226E-02 0.011178 0.220E-04 677.2751 + 126 -263.543264 0.215E-03 0.698153 0.226E-02 0.011182 0.223E-04 682.5785 + 127 -263.543252 0.213E-03 0.697997 0.225E-02 0.011181 0.221E-04 683.5833 + 128 -263.543265 0.212E-03 0.698128 0.223E-02 0.011182 0.219E-04 686.8584 + 129 -263.543280 0.211E-03 0.698334 0.222E-02 0.011183 0.218E-04 688.3176 + 131 -263.543311 0.203E-03 0.698563 0.215E-02 0.011188 0.210E-04 691.8304 + 133 -263.543294 0.201E-03 0.698358 0.213E-02 0.011186 0.207E-04 693.1522 + 134 -263.543311 0.200E-03 0.698586 0.212E-02 0.011188 0.206E-04 695.1487 + 135 -263.543312 0.199E-03 0.698585 0.211E-02 0.011188 0.204E-04 696.4143 + 136 -263.543313 0.192E-03 0.698581 0.206E-02 0.011188 0.194E-04 701.0247 + 137 -263.543316 0.190E-03 0.698567 0.204E-02 0.011189 0.192E-04 703.8256 + 138 -263.543327 0.189E-03 0.698679 0.203E-02 0.011190 0.191E-04 707.8795 + 141 -263.543332 0.186E-03 0.698566 0.199E-02 0.011192 0.188E-04 709.4990 + 142 -263.543343 0.185E-03 0.698637 0.198E-02 0.011194 0.188E-04 713.9049 + 143 -263.543330 0.184E-03 0.698473 0.197E-02 0.011193 0.186E-04 717.4355 + 144 -263.543311 0.184E-03 0.698280 0.197E-02 0.011191 0.186E-04 718.4826 + 146 -263.543315 0.182E-03 0.698391 0.196E-02 0.011190 0.182E-04 721.2557 + 147 -263.543307 0.181E-03 0.698259 0.195E-02 0.011190 0.181E-04 724.6345 + 148 -263.543315 0.180E-03 0.698319 0.194E-02 0.011191 0.180E-04 727.1159 + 149 -263.543320 0.179E-03 0.698349 0.193E-02 0.011192 0.179E-04 730.2074 + 151 -263.543277 0.179E-03 0.697960 0.192E-02 0.011187 0.181E-04 733.4503 + 152 -263.543286 0.177E-03 0.697984 0.190E-02 0.011188 0.180E-04 736.8369 + 153 -263.543295 0.176E-03 0.698060 0.188E-02 0.011189 0.179E-04 740.2357 + 154 -263.543288 0.175E-03 0.697974 0.187E-02 0.011189 0.178E-04 744.2311 + 155 -263.543295 0.174E-03 0.698007 0.186E-02 0.011190 0.178E-04 746.8641 + 156 -263.543305 0.174E-03 0.698056 0.185E-02 0.011192 0.177E-04 748.7776 + 157 -263.543286 0.173E-03 0.697839 0.185E-02 0.011190 0.177E-04 750.9649 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.119192886658986E-002 + ------- + +.. >>>>> [ RES MEM : 10.354923 GB ] [ VIRT MEM : 22.572376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1300.650774 s ] [ CPU TIME: 164043.706669 s ] <<<<< .. + +* Number of generators 655341 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.046127 GB ] [ VIRT MEM : 14.144718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1301.246070 s ] [ CPU TIME: 164066.138785 s ] <<<<< .. + +* Number of selectors 655341 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8963286570204122 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45642921 +# PT2 -0.08687266 0.00017314 +# rPT2 -0.08591115 0.00017123 +# +# E+PT2 -263.54330188 0.00017314 +# E+rPT2 -263.54234037 0.00017123 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.781022465523908E-003 + E = -263.456429213899 + Variance = 0.698003662891172 +/- 1.847837812531695E-003 + PT norm = 0.105791913049107 +/- 8.343002051157678E-005 + PT2 = -8.687266462970515E-002 +/- 1.731433452802840E-004 + rPT2 = -8.591115311519321E-002 +/- 1.712269850436350E-004 + E+PT2 = -263.543301878528 +/- 1.731433452802840E-004 + E+rPT2 = -263.542340367014 +/- 1.712269850436350E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51014501928 + Vee = 296.649442224621 + Vecp = 0.000000000000000E+000 + T = 263.152733360313 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0944 -263.60727017 + -0.1042 -263.60493065 + -0.1159 -263.60625416 + -0.1319 -263.60529199 + -0.1551 -263.60188879 + -0.1884 -263.59696401 + -0.2283 -263.59338234 + =========== =================== + +* Number of unique alpha determinants 134068 +* Number of unique beta determinants 134080 + +.. >>>>> [ RES MEM : 2.992325 GB ] [ VIRT MEM : 14.237377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1311.662095 s ] [ CPU TIME: 165374.705301 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.539858136326075 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4564292139 0.002781 0.186E-02 + 1 -263.4698427947 0.002788 0.218E-03 + 2 -263.4701883311 0.002919 0.222E-04 + 3 -263.4702530496 0.002986 0.256E-05 + 4 -263.4702678923 0.003003 0.586E-06 + 5 -263.4702718611 0.003011 0.153E-06 + 6 -263.4702728064 0.003015 0.326E-07 + 7 -263.4702730020 0.003015 0.642E-08 + 8 -263.4702730374 0.003014 0.129E-08 + 9 -263.4702730445 0.003014 0.266E-09 + 10 -263.4702730460 0.003014 0.580E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.601326 GB ] [ VIRT MEM : 16.249699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1407.867939 s ] [ CPU TIME: 177606.051188 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.273167 GB ] [ VIRT MEM : 14.530937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1408.003727 s ] [ CPU TIME: 177623.427463 s ] <<<<< .. + +* Energy of state 1 -263.4702730460085 +* S^2 of state 1 0.3013710823298142E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.954746 GB ] [ VIRT MEM : 14.197868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1415.025969 s ] [ CPU TIME: 177786.093501 s ] <<<<< .. + +* Number of generators 1310690 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.971367 GB ] [ VIRT MEM : 14.200798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1415.428850 s ] [ CPU TIME: 177837.659383 s ] <<<<< .. + +* Number of selectors 1310690 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4702730460085 + +.. >>>>> [ RES MEM : 3.161789 GB ] [ VIRT MEM : 14.402954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1415.783572 s ] [ CPU TIME: 177883.048849 s ] <<<<< .. + +* Number of generators 1310690 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.181423 GB ] [ VIRT MEM : 14.422493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1415.805637 s ] [ CPU TIME: 177885.874524 s ] <<<<< .. + +* Number of selectors 1310690 +* pt2_n_tasks_max 132 +* Number of tasks 1466273 +* Number of fragmented tasks 10319 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199076287448 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.549583 0.260E-02 0.648790 0.291E-01 0.010011 0.219E-03 487.1297 + 4 -263.550139 0.184E-02 0.651688 0.197E-01 0.010115 0.185E-03 588.0355 + 5 -263.549474 0.158E-02 0.645805 0.163E-01 0.010032 0.165E-03 676.1294 + 6 -263.550061 0.143E-02 0.653584 0.155E-01 0.010060 0.138E-03 777.3395 + 7 -263.550645 0.132E-02 0.657359 0.134E-01 0.010151 0.144E-03 848.2209 + 8 -263.549830 0.139E-02 0.650414 0.134E-01 0.010050 0.160E-03 936.7514 + 9 -263.549722 0.122E-02 0.648744 0.117E-01 0.010045 0.140E-03 1022.6705 + 10 -263.550065 0.115E-02 0.651890 0.110E-01 0.010083 0.132E-03 1037.3296 + 11 -263.549949 0.105E-02 0.650453 0.102E-01 0.010076 0.117E-03 1060.0079 + 12 -263.549512 0.105E-02 0.645263 0.107E-01 0.010044 0.112E-03 1113.4029 + 13 -263.549805 0.102E-02 0.648385 0.104E-01 0.010071 0.106E-03 1135.6551 + 14 -263.549539 0.956E-03 0.645647 0.983E-02 0.010045 0.987E-04 1190.8686 + 15 -263.549539 0.888E-03 0.646358 0.916E-02 0.010035 0.924E-04 1227.4366 + 16 -263.549539 0.830E-03 0.646330 0.856E-02 0.010035 0.863E-04 1231.6810 + 17 -263.549530 0.800E-03 0.646262 0.814E-02 0.010034 0.846E-04 1247.2915 + 18 -263.549408 0.763E-03 0.644679 0.783E-02 0.010025 0.802E-04 1289.7281 + 19 -263.549425 0.718E-03 0.645717 0.762E-02 0.010014 0.732E-04 1353.1691 + 20 -263.549328 0.688E-03 0.645185 0.725E-02 0.009998 0.714E-04 1418.0064 + 21 -263.549301 0.654E-03 0.644594 0.691E-02 0.009998 0.679E-04 1426.9160 + 22 -263.549332 0.628E-03 0.644316 0.665E-02 0.010009 0.642E-04 1447.0562 + 23 -263.549221 0.610E-03 0.643311 0.643E-02 0.009996 0.627E-04 1462.7309 + 24 -263.549236 0.590E-03 0.643274 0.620E-02 0.010001 0.610E-04 1495.8996 + 25 -263.549276 0.567E-03 0.643450 0.595E-02 0.010007 0.588E-04 1510.7536 + 26 -263.549456 0.574E-03 0.645287 0.600E-02 0.010024 0.589E-04 1525.7145 + 27 -263.549483 0.553E-03 0.646001 0.582E-02 0.010022 0.567E-04 1584.5115 + 28 -263.549409 0.538E-03 0.645394 0.564E-02 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228 -263.549436 0.166E-03 0.647726 0.185E-02 0.009994 0.156E-04 3542.9041 + 229 -263.549428 0.166E-03 0.647640 0.185E-02 0.009993 0.156E-04 3553.3621 + 230 -263.549430 0.165E-03 0.647670 0.184E-02 0.009993 0.155E-04 3558.5114 + 231 -263.549431 0.164E-03 0.647666 0.183E-02 0.009993 0.154E-04 3567.8527 + 232 -263.549443 0.164E-03 0.647825 0.183E-02 0.009994 0.154E-04 3576.6233 + 234 -263.549466 0.161E-03 0.648090 0.180E-02 0.009996 0.150E-04 3583.8088 + 235 -263.549462 0.160E-03 0.648012 0.180E-02 0.009996 0.150E-04 3587.2131 + 236 -263.549448 0.160E-03 0.647869 0.180E-02 0.009994 0.150E-04 3589.3853 + 237 -263.549441 0.160E-03 0.647798 0.179E-02 0.009994 0.149E-04 3592.6321 + 239 -263.549450 0.159E-03 0.647879 0.178E-02 0.009995 0.149E-04 3596.8137 + 240 -263.549437 0.159E-03 0.647753 0.178E-02 0.009994 0.149E-04 3598.5775 + 241 -263.549422 0.159E-03 0.647599 0.178E-02 0.009992 0.149E-04 3604.7560 + 242 -263.549446 0.160E-03 0.647867 0.179E-02 0.009994 0.150E-04 3610.6060 + 244 -263.549431 0.159E-03 0.647720 0.178E-02 0.009993 0.149E-04 3621.1423 + 245 -263.549429 0.156E-03 0.647683 0.176E-02 0.009993 0.144E-04 3626.0844 + 246 -263.549417 0.156E-03 0.647547 0.176E-02 0.009992 0.144E-04 3628.1950 + 247 -263.549410 0.155E-03 0.647466 0.175E-02 0.009991 0.143E-04 3630.0537 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.991006670642604E-003 + ------- + +.. >>>>> [ RES MEM : 3.950333 GB ] [ VIRT MEM : 15.206074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5052.509173 s ] [ CPU TIME: 641020.631406 s ] <<<<< .. + +* Number of generators 1310690 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.950661 GB ] [ VIRT MEM : 15.206074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5052.573818 s ] [ CPU TIME: 641028.904275 s ] <<<<< .. + +* Number of selectors 1310690 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9061598486544234 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.47027305 +# PT2 -0.07913696 0.00015537 +# rPT2 -0.07835412 0.00015383 +# +# E+PT2 -263.54941000 0.00015537 +# E+rPT2 -263.54862717 0.00015383 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.013710823298142E-003 + E = -263.470273046009 + Variance = 0.647465781172257 +/- 1.752712971499536E-003 + PT norm = 9.995502323866771E-002 +/- 7.178147216960213E-005 + PT2 = -7.913695764545213E-002 +/- 1.553672023452297E-004 + rPT2 = -7.835412109888087E-002 +/- 1.538302829620095E-004 + E+PT2 = -263.549410003654 +/- 1.553672023452297E-004 + E+rPT2 = -263.548627167107 +/- 1.538302829620095E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51957360729 + Vee = 296.620116917795 + Vecp = 0.000000000000000E+000 + T = 263.177643423047 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0859 -263.61381105 + -0.0944 -263.61050025 + -0.1042 -263.60771784 + -0.1159 -263.60762453 + -0.1319 -263.60643815 + -0.1551 -263.60334690 + -0.1884 -263.59877202 + =========== =================== + +* Number of unique alpha determinants 220601 +* Number of unique beta determinants 220610 + +.. >>>>> [ RES MEM : 3.710453 GB ] [ VIRT MEM : 15.446541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5078.854083 s ] [ CPU TIME: 644337.614822 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.829985897988081 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4702730460 0.003014 0.175E-02 + 1 -263.4833478416 0.003013 0.225E-03 + 2 -263.4836907079 0.003159 0.201E-04 + 3 -263.4837531164 0.003235 0.249E-05 + 4 -263.4837687469 0.003257 0.683E-06 + 5 -263.4837735554 0.003264 0.200E-06 + 6 -263.4837748272 0.003268 0.446E-07 + 7 -263.4837751087 0.003269 0.925E-08 + 8 -263.4837751623 0.003268 0.199E-08 + 9 -263.4837751736 0.003268 0.436E-09 + 10 -263.4837751760 0.003268 0.975E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.419792 GB ] [ VIRT MEM : 18.944530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5335.775230 s ] [ CPU TIME: 676717.747619 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.685371 GB ] [ VIRT MEM : 15.421078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5336.052565 s ] [ CPU TIME: 676736.589411 s ] <<<<< .. + +* Energy of state 1 -263.4837751760117 +* S^2 of state 1 0.3267946945061634E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.453449 GB ] [ VIRT MEM : 15.184708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5349.351742 s ] [ CPU TIME: 676924.136679 s ] <<<<< .. + +* Number of generators 2621417 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.395908 GB ] [ VIRT MEM : 14.868282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5350.186752 s ] [ CPU TIME: 677018.177679 s ] <<<<< .. + +* Number of selectors 2621417 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4837751760117 + +.. >>>>> [ RES MEM : 3.757538 GB ] [ VIRT MEM : 15.253056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5350.896453 s ] [ CPU TIME: 677109.017998 s ] <<<<< .. + +* Number of generators 2621417 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.777290 GB ] [ VIRT MEM : 15.272591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5350.942164 s ] [ CPU TIME: 677114.869232 s ] <<<<< .. + +* Number of selectors 2621417 +* pt2_n_tasks_max 263 +* Number of tasks 2891956 +* Number of fragmented tasks 10840 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359853442758 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.557735 0.190E-02 0.628639 0.150E-01 0.009033 0.259E-03 1523.4156 + 4 -263.557159 0.142E-02 0.620433 0.135E-01 0.009007 0.176E-03 1850.6116 + 5 -263.556017 0.163E-02 0.609577 0.155E-01 0.008876 0.193E-03 2143.9831 + 6 -263.556343 0.133E-02 0.612624 0.127E-01 0.008910 0.156E-03 2455.6070 + 7 -263.555989 0.115E-02 0.607766 0.115E-01 0.008889 0.131E-03 2686.8459 + 8 -263.556100 0.999E-03 0.607926 0.989E-02 0.008907 0.115E-03 2971.3569 + 9 -263.555848 0.914E-03 0.605888 0.893E-02 0.008876 0.106E-03 3205.6255 + 10 -263.555343 0.968E-03 0.600516 0.972E-02 0.008824 0.108E-03 3256.2765 + 11 -263.554895 0.989E-03 0.594960 0.105E-01 0.008789 0.104E-03 3316.8604 + 12 -263.554906 0.896E-03 0.595899 0.955E-02 0.008779 0.954E-04 3475.4847 + 13 -263.554579 0.893E-03 0.592451 0.948E-02 0.008747 0.939E-04 3528.4080 + 14 -263.554423 0.836E-03 0.589988 0.907E-02 0.008744 0.864E-04 3687.9845 + 15 -263.554764 0.851E-03 0.593421 0.913E-02 0.008779 0.881E-04 3812.4470 + 16 -263.554607 0.811E-03 0.591824 0.868E-02 0.008762 0.841E-04 3829.4554 + 17 -263.555040 0.878E-03 0.595431 0.898E-02 0.008815 0.943E-04 3873.0390 + 18 -263.555250 0.854E-03 0.597613 0.875E-02 0.008835 0.911E-04 3996.1730 + 19 -263.555336 0.812E-03 0.598326 0.830E-02 0.008845 0.867E-04 4200.2786 + 20 -263.555144 0.791E-03 0.596654 0.808E-02 0.008820 0.846E-04 4387.8955 + 21 -263.555154 0.752E-03 0.597148 0.770E-02 0.008817 0.804E-04 4411.9617 + 22 -263.554821 0.792E-03 0.593562 0.819E-02 0.008784 0.834E-04 4478.6709 + 23 -263.554665 0.773E-03 0.591642 0.806E-02 0.008771 0.807E-04 4537.3572 + 24 -263.554636 0.740E-03 0.590978 0.774E-02 0.008774 0.772E-04 4626.5363 + 25 -263.554399 0.749E-03 0.588602 0.780E-02 0.008749 0.781E-04 4673.1558 + 26 -263.554360 0.720E-03 0.588376 0.749E-02 0.008744 0.752E-04 4711.5676 + 27 -263.554250 0.701E-03 0.586803 0.738E-02 0.008738 0.726E-04 4893.0213 + 28 -263.554332 0.670E-03 0.587536 0.705E-02 0.008746 0.696E-04 5056.4939 + 29 -263.554341 0.646E-03 0.587187 0.681E-02 0.008753 0.675E-04 5204.0769 + 30 -263.554357 0.624E-03 0.587267 0.657E-02 0.008757 0.653E-04 5337.7900 + 31 -263.554254 0.612E-03 0.586040 0.644E-02 0.008748 0.641E-04 5383.3424 + 32 -263.554194 0.595E-03 0.585074 0.631E-02 0.008746 0.620E-04 5517.9202 + 33 -263.554371 0.603E-03 0.586983 0.641E-02 0.008763 0.623E-04 5573.4883 + 34 -263.554342 0.590E-03 0.586336 0.632E-02 0.008764 0.603E-04 5730.8515 + 35 -263.554666 0.660E-03 0.589571 0.695E-02 0.008798 0.679E-04 5783.3269 + 36 -263.554553 0.652E-03 0.588270 0.685E-02 0.008789 0.671E-04 5845.0135 + 37 -263.554544 0.634E-03 0.588131 0.666E-02 0.008788 0.652E-04 5881.5578 + 38 -263.554533 0.617E-03 0.587785 0.649E-02 0.008789 0.635E-04 5912.3715 + 39 -263.554838 0.664E-03 0.590813 0.691E-02 0.008821 0.690E-04 5953.6511 + 40 -263.554927 0.654E-03 0.591866 0.682E-02 0.008828 0.676E-04 6021.9486 + 41 -263.554831 0.644E-03 0.591035 0.670E-02 0.008816 0.670E-04 6128.3078 + 42 -263.554888 0.626E-03 0.592062 0.659E-02 0.008817 0.644E-04 6205.2904 + 43 -263.554759 0.625E-03 0.590550 0.661E-02 0.008806 0.637E-04 6328.8237 + 44 -263.554749 0.610E-03 0.590618 0.645E-02 0.008804 0.623E-04 6359.7824 + 45 -263.554654 0.597E-03 0.589779 0.629E-02 0.008792 0.613E-04 6428.2136 + 46 -263.554748 0.591E-03 0.590731 0.622E-02 0.008802 0.607E-04 6454.1474 + 47 -263.554925 0.598E-03 0.592448 0.625E-02 0.008820 0.619E-04 6555.1666 + 48 -263.554951 0.586E-03 0.592576 0.612E-02 0.008825 0.607E-04 6590.6080 + 49 -263.554830 0.572E-03 0.591227 0.597E-02 0.008814 0.595E-04 6644.0472 + 50 -263.554994 0.584E-03 0.592937 0.609E-02 0.008831 0.607E-04 6702.4445 + 51 -263.554978 0.566E-03 0.592706 0.588E-02 0.008830 0.594E-04 6741.6085 + 52 -263.554979 0.555E-03 0.592533 0.576E-02 0.008832 0.583E-04 6790.8550 + 53 -263.554932 0.546E-03 0.592195 0.566E-02 0.008825 0.575E-04 6828.4038 + 54 -263.554947 0.536E-03 0.592395 0.556E-02 0.008826 0.565E-04 6874.8461 + 55 -263.554900 0.529E-03 0.592202 0.546E-02 0.008819 0.559E-04 6917.6907 + 56 -263.554999 0.522E-03 0.593788 0.551E-02 0.008822 0.546E-04 6944.5290 + 57 -263.554987 0.513E-03 0.593586 0.541E-02 0.008822 0.537E-04 6956.3429 + 58 -263.555057 0.509E-03 0.594498 0.540E-02 0.008828 0.531E-04 7006.5399 + 59 -263.555009 0.500E-03 0.594297 0.532E-02 0.008820 0.521E-04 7019.7841 + 60 -263.555029 0.492E-03 0.594371 0.524E-02 0.008824 0.513E-04 7039.7611 + 61 -263.554975 0.487E-03 0.593842 0.518E-02 0.008818 0.509E-04 7066.1163 + 62 -263.555098 0.495E-03 0.595211 0.527E-02 0.008828 0.512E-04 7095.3830 + 63 -263.555119 0.487E-03 0.595295 0.519E-02 0.008832 0.505E-04 7136.8188 + 64 -263.555076 0.485E-03 0.594541 0.520E-02 0.008832 0.497E-04 7140.6832 + 65 -263.555049 0.479E-03 0.594209 0.513E-02 0.008830 0.490E-04 7155.1437 + 67 -263.555058 0.464E-03 0.594264 0.498E-02 0.008832 0.475E-04 7176.7463 + 68 -263.555062 0.457E-03 0.594485 0.491E-02 0.008830 0.468E-04 7198.4609 + 69 -263.555023 0.452E-03 0.594177 0.485E-02 0.008824 0.465E-04 7233.7999 + 70 -263.555086 0.450E-03 0.594818 0.482E-02 0.008831 0.462E-04 7236.5388 + 71 -263.555080 0.438E-03 0.594575 0.469E-02 0.008833 0.446E-04 7276.2548 + 72 -263.555054 0.432E-03 0.594232 0.463E-02 0.008831 0.440E-04 7284.1119 + 73 -263.555051 0.426E-03 0.594086 0.457E-02 0.008833 0.435E-04 7299.5264 + 74 -263.555075 0.421E-03 0.594327 0.452E-02 0.008835 0.429E-04 7346.7984 + 75 -263.555093 0.416E-03 0.594442 0.446E-02 0.008838 0.424E-04 7360.7189 + 76 -263.555090 0.410E-03 0.594461 0.440E-02 0.008836 0.419E-04 7382.5748 + 77 -263.555127 0.407E-03 0.594831 0.436E-02 0.008840 0.415E-04 7422.2998 + 78 -263.555115 0.402E-03 0.594686 0.430E-02 0.008839 0.410E-04 7455.8792 + 79 -263.555132 0.397E-03 0.594950 0.426E-02 0.008840 0.404E-04 7459.9994 + 80 -263.555168 0.390E-03 0.595203 0.418E-02 0.008845 0.398E-04 7501.7973 + 81 -263.555245 0.392E-03 0.596154 0.424E-02 0.008851 0.398E-04 7513.7628 + 82 -263.555301 0.392E-03 0.596884 0.425E-02 0.008855 0.395E-04 7547.4209 + 83 -263.555329 0.388E-03 0.597187 0.421E-02 0.008858 0.391E-04 7555.7106 + 84 -263.555380 0.387E-03 0.597812 0.421E-02 0.008862 0.388E-04 7584.2275 + 85 -263.555336 0.385E-03 0.597274 0.419E-02 0.008859 0.385E-04 7609.6010 + 86 -263.555397 0.385E-03 0.597900 0.419E-02 0.008865 0.385E-04 7647.1710 + 87 -263.555413 0.383E-03 0.597785 0.416E-02 0.008870 0.383E-04 7677.1756 + 88 -263.555418 0.379E-03 0.597895 0.411E-02 0.008869 0.379E-04 7678.9790 + 89 -263.555387 0.376E-03 0.597503 0.409E-02 0.008867 0.375E-04 7705.5022 + 90 -263.555363 0.373E-03 0.597395 0.404E-02 0.008863 0.373E-04 7709.7181 + 91 -263.555385 0.369E-03 0.597625 0.400E-02 0.008865 0.369E-04 7754.7598 + 92 -263.555407 0.362E-03 0.597784 0.393E-02 0.008868 0.365E-04 7773.1917 + 93 -263.555405 0.359E-03 0.597643 0.389E-02 0.008869 0.361E-04 7803.2138 + 94 -263.555427 0.355E-03 0.598024 0.387E-02 0.008870 0.357E-04 7810.4547 + 95 -263.555425 0.352E-03 0.597999 0.383E-02 0.008870 0.353E-04 7823.5052 + 96 -263.555420 0.348E-03 0.597937 0.379E-02 0.008870 0.350E-04 7850.4496 + 97 -263.555419 0.344E-03 0.598049 0.375E-02 0.008868 0.346E-04 7884.2752 + 98 -263.555437 0.341E-03 0.598289 0.372E-02 0.008869 0.343E-04 7895.5585 + 100 -263.555424 0.329E-03 0.598051 0.362E-02 0.008869 0.328E-04 7920.4265 + 101 -263.555429 0.326E-03 0.598117 0.358E-02 0.008870 0.324E-04 7935.6655 + 103 -263.555391 0.321E-03 0.597739 0.352E-02 0.008865 0.320E-04 7975.6228 + 104 -263.555395 0.318E-03 0.597729 0.349E-02 0.008866 0.317E-04 8018.0319 + 105 -263.555437 0.318E-03 0.598137 0.348E-02 0.008870 0.317E-04 8053.3010 + 107 -263.555391 0.314E-03 0.597529 0.344E-02 0.008867 0.312E-04 8067.2596 + 108 -263.555377 0.310E-03 0.597442 0.341E-02 0.008865 0.306E-04 8068.3581 + 109 -263.555329 0.311E-03 0.596936 0.342E-02 0.008861 0.306E-04 8085.2823 + 110 -263.555316 0.308E-03 0.596769 0.339E-02 0.008859 0.304E-04 8107.2113 + 111 -263.555261 0.311E-03 0.596257 0.340E-02 0.008853 0.307E-04 8137.4460 + 112 -263.555269 0.308E-03 0.596408 0.337E-02 0.008853 0.304E-04 8147.9949 + 113 -263.555334 0.305E-03 0.597051 0.334E-02 0.008860 0.301E-04 8177.5757 + 114 -263.555290 0.305E-03 0.596530 0.335E-02 0.008857 0.301E-04 8211.2429 + 115 -263.555296 0.303E-03 0.596647 0.332E-02 0.008857 0.298E-04 8233.1474 + 116 -263.555228 0.308E-03 0.595942 0.337E-02 0.008850 0.303E-04 8242.0407 + 118 -263.555226 0.304E-03 0.595769 0.333E-02 0.008852 0.300E-04 8258.4898 + 119 -263.555249 0.302E-03 0.596003 0.331E-02 0.008854 0.298E-04 8268.6746 + 120 -263.555230 0.300E-03 0.595777 0.329E-02 0.008853 0.296E-04 8312.2484 + 122 -263.555252 0.296E-03 0.595977 0.324E-02 0.008855 0.289E-04 8334.5417 + 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0.135E-04 12914.9386 + 506 -263.555231 0.145E-03 0.595177 0.162E-02 0.008857 0.134E-04 12917.6279 + 507 -263.555243 0.146E-03 0.595299 0.162E-02 0.008858 0.135E-04 12925.4906 + 508 -263.555250 0.146E-03 0.595384 0.162E-02 0.008859 0.134E-04 12927.7167 + 509 -263.555250 0.145E-03 0.595382 0.162E-02 0.008859 0.134E-04 12929.1021 + 510 -263.555245 0.145E-03 0.595327 0.161E-02 0.008858 0.134E-04 12931.4550 + 511 -263.555245 0.145E-03 0.595327 0.161E-02 0.008859 0.134E-04 12939.0003 + 512 -263.555237 0.145E-03 0.595235 0.161E-02 0.008858 0.134E-04 12942.3742 + 513 -263.555233 0.144E-03 0.595190 0.161E-02 0.008857 0.134E-04 12946.2753 + 514 -263.555234 0.144E-03 0.595205 0.161E-02 0.008858 0.133E-04 12951.2901 + 515 -263.555246 0.144E-03 0.595324 0.161E-02 0.008859 0.134E-04 12954.8831 + 516 -263.555243 0.144E-03 0.595296 0.160E-02 0.008858 0.133E-04 12965.6465 + 518 -263.555250 0.144E-03 0.595391 0.160E-02 0.008859 0.133E-04 12968.7113 + 519 -263.555249 0.143E-03 0.595374 0.160E-02 0.008859 0.133E-04 12979.6321 + 520 -263.555249 0.143E-03 0.595377 0.159E-02 0.008859 0.132E-04 12983.1420 + 521 -263.555262 0.144E-03 0.595557 0.160E-02 0.008860 0.133E-04 12995.6391 + 524 -263.555252 0.143E-03 0.595442 0.160E-02 0.008859 0.132E-04 12997.9043 + 525 -263.555255 0.143E-03 0.595469 0.160E-02 0.008859 0.132E-04 13003.3435 + 526 -263.555254 0.143E-03 0.595451 0.159E-02 0.008859 0.132E-04 13009.6358 + 527 -263.555259 0.143E-03 0.595497 0.159E-02 0.008860 0.132E-04 13014.0689 + 528 -263.555252 0.143E-03 0.595420 0.159E-02 0.008859 0.132E-04 13017.1171 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.859860287290548E-003 + ------- + +.. >>>>> [ RES MEM : 4.934757 GB ] [ VIRT MEM : 16.312027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18378.907288 s ] [ CPU TIME: 2340179.576975 s ] <<<<< .. + +* Number of generators 2621417 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.935577 GB ] [ VIRT MEM : 16.312027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18378.966563 s ] [ CPU TIME: 2340187.163096 s ] <<<<< .. + +* Number of selectors 2621417 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9157434708794232 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.48377518 +# PT2 -0.07148589 0.00014261 +# rPT2 -0.07085810 0.00014136 +# +# E+PT2 -263.55526106 0.00014261 +# E+rPT2 -263.55463327 0.00014136 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.267946945061634E-003 + E = -263.483775176012 + Variance = 0.595524018379269 +/- 1.590118838122142E-003 + PT norm = 9.412683085757508E-002 +/- 6.992239862273183E-005 + PT2 = -7.148588854160078E-002 +/- 1.426106479133402E-004 + rPT2 = -7.085809571335698E-002 +/- 1.413582337121920E-004 + E+PT2 = -263.555261064553 +/- 1.426106479133402E-004 + E+rPT2 = -263.554633271725 +/- 1.413582337121920E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.53628540234 + Vee = 296.595039825450 + Vecp = 0.000000000000000E+000 + T = 263.205930180432 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0784 -263.61140751 + -0.0859 -263.61253882 + -0.0944 -263.61111625 + -0.1042 -263.60907323 + -0.1159 -263.60859000 + -0.1319 -263.60739210 + -0.1551 -263.60460483 + =========== =================== + +* Number of unique alpha determinants 363185 +* Number of unique beta determinants 363191 + +.. >>>>> [ RES MEM : 4.990784 GB ] [ VIRT MEM : 17.132900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18467.168585 s ] [ CPU TIME: 2351109.631359 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.250259160995483 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4837751760 0.003268 0.168E-02 + 1 -263.4967366779 0.003210 0.245E-03 + 2 -263.4970825552 0.003368 0.215E-04 + 3 -263.4971489314 0.003452 0.272E-05 + 4 -263.4971667315 0.003478 0.847E-06 + 5 -263.4971729283 0.003486 0.267E-06 + 6 -263.4971747141 0.003492 0.635E-07 + 7 -263.4971751276 0.003494 0.141E-07 + 8 -263.4971752120 0.003494 0.317E-08 + 9 -263.4971752305 0.003494 0.722E-09 + 10 -263.4971752346 0.003494 0.169E-09 + 11 -263.4971752356 0.003494 0.400E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.923958 GB ] [ VIRT MEM : 24.415703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19421.815912 s ] [ CPU TIME: 2470348.500532 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.220787 GB ] [ VIRT MEM : 17.368813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19422.349114 s ] [ CPU TIME: 2470361.578488 s ] <<<<< .. + +* Energy of state 1 -263.4971752355605 +* S^2 of state 1 0.3493938275457441E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.776894 GB ] [ VIRT MEM : 16.896114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19448.211493 s ] [ CPU TIME: 2470681.113269 s ] <<<<< .. + +* Number of generators 5242842 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.587444 GB ] [ VIRT MEM : 16.066994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19449.857424 s ] [ CPU TIME: 2470831.572895 s ] <<<<< .. + +* Number of selectors 5242842 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4971752355605 + +.. >>>>> [ RES MEM : 5.428173 GB ] [ VIRT MEM : 16.955692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19451.621662 s ] [ CPU TIME: 2471049.766060 s ] <<<<< .. + +* Number of generators 5242842 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.467197 GB ] [ VIRT MEM : 16.994759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19451.696615 s ] [ CPU TIME: 2471054.419828 s ] <<<<< .. + +* Number of selectors 5242842 +* pt2_n_tasks_max 525 +* Number of tasks 5700730 +* Number of fragmented tasks 11337 +* Number of threads for PT2 128 +* Memory (Gb) 58.56299914173782 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.561051 0.294E-02 0.540900 0.308E-01 0.007793 0.290E-03 4664.0365 + 4 -263.561091 0.197E-02 0.541173 0.207E-01 0.007800 0.194E-03 5722.1252 + 5 -263.560516 0.161E-02 0.536394 0.164E-01 0.007728 0.166E-03 6598.9583 + 6 -263.561293 0.153E-02 0.543199 0.150E-01 0.007814 0.161E-03 7595.4687 + 7 -263.560737 0.140E-02 0.536466 0.144E-01 0.007771 0.141E-03 8162.5407 + 8 -263.561186 0.129E-02 0.540605 0.131E-01 0.007820 0.132E-03 9066.2423 + 9 -263.560681 0.124E-02 0.535402 0.126E-01 0.007769 0.125E-03 9936.6535 + 10 -263.560843 0.112E-02 0.537255 0.115E-01 0.007784 0.113E-03 10123.2277 + 11 -263.560737 0.102E-02 0.536046 0.104E-01 0.007773 0.102E-03 10286.2861 + 12 -263.560406 0.982E-03 0.532378 0.102E-01 0.007744 0.961E-04 10824.1352 + 13 -263.560478 0.905E-03 0.533211 0.947E-02 0.007750 0.880E-04 10969.9951 + 14 -263.560644 0.854E-03 0.534373 0.883E-02 0.007772 0.845E-04 11582.7445 + 15 -263.560919 0.842E-03 0.537213 0.871E-02 0.007804 0.849E-04 11995.5900 + 16 -263.561106 0.827E-03 0.539478 0.858E-02 0.007818 0.829E-04 12050.0644 + 17 -263.561191 0.780E-03 0.541179 0.824E-02 0.007820 0.778E-04 12183.9742 + 18 -263.561136 0.737E-03 0.540480 0.779E-02 0.007815 0.734E-04 12587.3500 + 19 -263.561061 0.700E-03 0.539695 0.741E-02 0.007808 0.694E-04 13225.1100 + 20 -263.561412 0.753E-03 0.544339 0.846E-02 0.007834 0.709E-04 13889.6421 + 21 -263.561566 0.732E-03 0.545989 0.821E-02 0.007849 0.691E-04 13969.1807 + 22 -263.561458 0.706E-03 0.544910 0.790E-02 0.007836 0.671E-04 14116.8407 + 23 -263.561206 0.729E-03 0.542440 0.810E-02 0.007808 0.697E-04 14286.3587 + 24 -263.561295 0.703E-03 0.543066 0.777E-02 0.007820 0.678E-04 14667.0137 + 25 -263.561198 0.681E-03 0.542103 0.752E-02 0.007810 0.657E-04 14802.7676 + 26 -263.561006 0.688E-03 0.539907 0.758E-02 0.007793 0.663E-04 14909.0440 + 27 -263.561159 0.679E-03 0.541572 0.748E-02 0.007807 0.653E-04 15454.8724 + 28 -263.561168 0.654E-03 0.541949 0.722E-02 0.007804 0.629E-04 15994.9846 + 29 -263.561305 0.646E-03 0.543256 0.708E-02 0.007820 0.627E-04 16411.8718 + 30 -263.561461 0.644E-03 0.545305 0.715E-02 0.007831 0.616E-04 16849.5581 + 31 -263.561469 0.622E-03 0.545213 0.691E-02 0.007833 0.596E-04 16969.6270 + 32 -263.561597 0.624E-03 0.546595 0.690E-02 0.007845 0.600E-04 17328.0846 + 33 -263.561422 0.630E-03 0.544754 0.694E-02 0.007828 0.606E-04 17492.8020 + 34 -263.561420 0.611E-03 0.544808 0.673E-02 0.007828 0.589E-04 18052.6283 + 35 -263.561306 0.605E-03 0.543617 0.664E-02 0.007816 0.583E-04 18173.4402 + 36 -263.561243 0.590E-03 0.542916 0.649E-02 0.007810 0.569E-04 18309.7580 + 37 -263.561219 0.574E-03 0.542730 0.631E-02 0.007808 0.554E-04 18427.7469 + 38 -263.561152 0.563E-03 0.542016 0.618E-02 0.007801 0.544E-04 18523.6203 + 39 -263.561160 0.549E-03 0.541970 0.604E-02 0.007803 0.529E-04 18637.7885 + 40 -263.561344 0.566E-03 0.543632 0.612E-02 0.007824 0.556E-04 18819.5989 + 41 -263.561464 0.565E-03 0.544846 0.609E-02 0.007836 0.555E-04 19212.8835 + 42 -263.561390 0.558E-03 0.544139 0.599E-02 0.007828 0.552E-04 19419.5453 + 43 -263.561374 0.545E-03 0.544018 0.585E-02 0.007826 0.539E-04 19826.7356 + 44 -263.561367 0.532E-03 0.543929 0.572E-02 0.007826 0.526E-04 19906.4523 + 45 -263.561386 0.522E-03 0.544132 0.559E-02 0.007827 0.520E-04 20041.3243 + 46 -263.561503 0.524E-03 0.545346 0.560E-02 0.007838 0.520E-04 20112.2547 + 47 -263.561545 0.513E-03 0.545947 0.549E-02 0.007840 0.510E-04 20439.5229 + 48 -263.561450 0.511E-03 0.545094 0.544E-02 0.007828 0.512E-04 20552.4815 + 49 -263.561389 0.509E-03 0.544629 0.540E-02 0.007821 0.508E-04 20689.2318 + 50 -263.561235 0.523E-03 0.543069 0.552E-02 0.007805 0.525E-04 20842.2051 + 51 -263.561278 0.514E-03 0.543510 0.543E-02 0.007809 0.516E-04 20981.1244 + 52 -263.561291 0.504E-03 0.543647 0.533E-02 0.007810 0.504E-04 21106.2135 + 53 -263.561309 0.495E-03 0.543879 0.523E-02 0.007811 0.495E-04 21197.9699 + 54 -263.561300 0.485E-03 0.543798 0.513E-02 0.007810 0.486E-04 21322.4590 + 55 -263.561215 0.481E-03 0.543058 0.508E-02 0.007799 0.482E-04 21448.3512 + 56 -263.561219 0.473E-03 0.543038 0.499E-02 0.007800 0.473E-04 21535.6681 + 57 -263.561277 0.468E-03 0.543582 0.493E-02 0.007807 0.470E-04 21590.4599 + 58 -263.561385 0.472E-03 0.544907 0.502E-02 0.007816 0.469E-04 21727.2308 + 59 -263.561408 0.465E-03 0.545206 0.494E-02 0.007817 0.461E-04 21778.0059 + 60 -263.561443 0.458E-03 0.545761 0.489E-02 0.007818 0.454E-04 21862.9444 + 61 -263.561352 0.456E-03 0.544813 0.486E-02 0.007810 0.453E-04 21966.7012 + 62 -263.561340 0.449E-03 0.544710 0.478E-02 0.007808 0.446E-04 22039.5474 + 63 -263.561368 0.442E-03 0.545231 0.473E-02 0.007808 0.438E-04 22146.2408 + 64 -263.561524 0.463E-03 0.546951 0.497E-02 0.007823 0.456E-04 22150.7840 + 65 -263.561448 0.462E-03 0.546159 0.495E-02 0.007815 0.455E-04 22192.0211 + 66 -263.561559 0.468E-03 0.547219 0.499E-02 0.007827 0.464E-04 22201.5028 + 67 -263.561511 0.463E-03 0.546596 0.494E-02 0.007825 0.458E-04 22255.8974 + 68 -263.561539 0.457E-03 0.547038 0.488E-02 0.007826 0.451E-04 22337.1051 + 69 -263.561521 0.450E-03 0.546956 0.481E-02 0.007824 0.445E-04 22426.5921 + 70 -263.561450 0.450E-03 0.546256 0.480E-02 0.007816 0.445E-04 22444.2873 + 71 -263.561439 0.443E-03 0.546184 0.473E-02 0.007815 0.439E-04 22552.6309 + 72 -263.561479 0.440E-03 0.546676 0.471E-02 0.007817 0.433E-04 22564.3005 + 73 -263.561389 0.443E-03 0.545703 0.474E-02 0.007808 0.436E-04 22607.0448 + 74 -263.561370 0.438E-03 0.545511 0.468E-02 0.007806 0.430E-04 22718.3362 + 75 -263.561380 0.432E-03 0.545623 0.462E-02 0.007807 0.425E-04 22766.2115 + 76 -263.561439 0.430E-03 0.546396 0.463E-02 0.007811 0.421E-04 22819.9460 + 77 -263.561438 0.425E-03 0.546402 0.457E-02 0.007811 0.416E-04 22928.1217 + 78 -263.561401 0.421E-03 0.545989 0.453E-02 0.007807 0.412E-04 23020.9460 + 79 -263.561434 0.417E-03 0.546418 0.449E-02 0.007810 0.407E-04 23026.7886 + 80 -263.561377 0.418E-03 0.545714 0.448E-02 0.007806 0.411E-04 23149.8133 + 81 -263.561322 0.417E-03 0.545115 0.447E-02 0.007801 0.408E-04 23189.2505 + 82 -263.561304 0.412E-03 0.544905 0.442E-02 0.007799 0.404E-04 23267.6555 + 83 -263.561248 0.411E-03 0.544360 0.440E-02 0.007793 0.403E-04 23290.1753 + 84 -263.561207 0.408E-03 0.543923 0.437E-02 0.007789 0.401E-04 23373.1504 + 85 -263.561221 0.403E-03 0.544055 0.432E-02 0.007790 0.396E-04 23434.8824 + 86 -263.561215 0.399E-03 0.544008 0.427E-02 0.007790 0.392E-04 23537.9211 + 87 -263.561285 0.400E-03 0.544605 0.426E-02 0.007799 0.396E-04 23633.1414 + 88 -263.561227 0.399E-03 0.544013 0.425E-02 0.007792 0.394E-04 23646.4653 + 89 -263.561154 0.402E-03 0.543181 0.429E-02 0.007786 0.395E-04 23708.8674 + 90 -263.561082 0.404E-03 0.542429 0.431E-02 0.007779 0.396E-04 23728.8147 + 91 -263.561056 0.400E-03 0.542161 0.427E-02 0.007776 0.393E-04 23840.3693 + 92 -263.561130 0.402E-03 0.542887 0.428E-02 0.007784 0.396E-04 23913.9235 + 93 -263.561194 0.403E-03 0.543536 0.429E-02 0.007790 0.397E-04 23977.3843 + 94 -263.561296 0.408E-03 0.544504 0.434E-02 0.007802 0.401E-04 24001.4130 + 95 -263.561308 0.404E-03 0.544636 0.430E-02 0.007803 0.397E-04 24016.7593 + 96 -263.561362 0.404E-03 0.545158 0.428E-02 0.007809 0.398E-04 24110.7332 + 97 -263.561303 0.404E-03 0.544503 0.429E-02 0.007804 0.397E-04 24209.4453 + 98 -263.561247 0.404E-03 0.543885 0.429E-02 0.007798 0.397E-04 24236.8826 + 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687 -263.560994 0.140E-03 0.541635 0.155E-02 0.007770 0.130E-04 40573.1655 + 689 -263.561000 0.140E-03 0.541697 0.155E-02 0.007771 0.130E-04 40580.0912 + 690 -263.560999 0.139E-03 0.541692 0.155E-02 0.007771 0.129E-04 40592.2722 + 691 -263.561004 0.139E-03 0.541738 0.155E-02 0.007771 0.129E-04 40597.3604 + 692 -263.560998 0.139E-03 0.541676 0.155E-02 0.007771 0.129E-04 40600.6598 + 693 -263.560996 0.139E-03 0.541659 0.154E-02 0.007770 0.129E-04 40620.8493 + 694 -263.560986 0.139E-03 0.541539 0.155E-02 0.007770 0.129E-04 40633.7408 + 695 -263.560981 0.139E-03 0.541483 0.155E-02 0.007769 0.129E-04 40648.5438 + 696 -263.560987 0.139E-03 0.541548 0.154E-02 0.007770 0.129E-04 40652.0723 + 697 -263.560985 0.139E-03 0.541523 0.154E-02 0.007769 0.129E-04 40655.5210 + 698 -263.560977 0.139E-03 0.541438 0.154E-02 0.007769 0.129E-04 40677.4453 + 699 -263.560983 0.139E-03 0.541490 0.154E-02 0.007769 0.129E-04 40682.7442 + 700 -263.560975 0.139E-03 0.541402 0.154E-02 0.007769 0.129E-04 40703.4113 + 701 -263.560982 0.139E-03 0.541476 0.154E-02 0.007769 0.129E-04 40714.8610 + 702 -263.560981 0.139E-03 0.541465 0.154E-02 0.007769 0.129E-04 40719.1520 + 703 -263.560990 0.139E-03 0.541565 0.154E-02 0.007770 0.129E-04 40729.9988 + 705 -263.560994 0.138E-03 0.541600 0.154E-02 0.007771 0.128E-04 40738.1115 + 706 -263.560998 0.138E-03 0.541648 0.153E-02 0.007771 0.128E-04 40745.3502 + 707 -263.560997 0.138E-03 0.541646 0.153E-02 0.007771 0.128E-04 40758.1513 + 708 -263.560999 0.138E-03 0.541654 0.153E-02 0.007771 0.128E-04 40761.7144 + 709 -263.561001 0.138E-03 0.541673 0.153E-02 0.007771 0.128E-04 40785.7614 + 710 -263.560996 0.137E-03 0.541626 0.153E-02 0.007771 0.128E-04 40813.2156 + 711 -263.560992 0.137E-03 0.541579 0.153E-02 0.007770 0.127E-04 40818.7262 + 712 -263.560993 0.137E-03 0.541589 0.152E-02 0.007770 0.127E-04 40823.7318 + 713 -263.560994 0.137E-03 0.541598 0.152E-02 0.007770 0.127E-04 40853.1614 + 714 -263.560992 0.137E-03 0.541567 0.152E-02 0.007770 0.127E-04 40870.3594 + 717 -263.561024 0.137E-03 0.541922 0.152E-02 0.007773 0.127E-04 40879.4771 + 718 -263.561024 0.137E-03 0.541919 0.152E-02 0.007773 0.127E-04 40905.5069 + 719 -263.561026 0.136E-03 0.541934 0.152E-02 0.007774 0.126E-04 40932.9652 + 720 -263.561018 0.137E-03 0.541838 0.152E-02 0.007773 0.126E-04 40943.1302 + 721 -263.561023 0.136E-03 0.541909 0.152E-02 0.007773 0.126E-04 40952.4415 + 722 -263.561023 0.136E-03 0.541910 0.152E-02 0.007773 0.126E-04 40954.9001 + 723 -263.561013 0.136E-03 0.541800 0.152E-02 0.007772 0.126E-04 40960.2547 + 724 -263.561014 0.136E-03 0.541810 0.151E-02 0.007772 0.126E-04 40963.7621 + 725 -263.561005 0.136E-03 0.541708 0.152E-02 0.007771 0.126E-04 40980.9906 + 726 -263.561006 0.136E-03 0.541723 0.151E-02 0.007772 0.126E-04 40988.6251 + 727 -263.561008 0.136E-03 0.541740 0.151E-02 0.007772 0.126E-04 40992.3480 + 728 -263.561014 0.136E-03 0.541828 0.151E-02 0.007772 0.126E-04 40997.4030 + 729 -263.561015 0.136E-03 0.541835 0.151E-02 0.007772 0.126E-04 41008.5833 + 732 -263.561010 0.135E-03 0.541791 0.151E-02 0.007772 0.125E-04 41010.5961 + 733 -263.561005 0.135E-03 0.541737 0.150E-02 0.007771 0.125E-04 41013.1165 + 734 -263.561002 0.135E-03 0.541706 0.150E-02 0.007771 0.125E-04 41037.0565 + 735 -263.561007 0.135E-03 0.541749 0.150E-02 0.007771 0.125E-04 41061.6605 + 737 -263.561004 0.135E-03 0.541717 0.150E-02 0.007771 0.125E-04 41064.3643 + 738 -263.561007 0.135E-03 0.541763 0.150E-02 0.007771 0.125E-04 41075.4347 + 739 -263.561003 0.134E-03 0.541716 0.150E-02 0.007771 0.125E-04 41090.0467 + 740 -263.561000 0.134E-03 0.541675 0.149E-02 0.007771 0.124E-04 41098.3049 + 741 -263.561003 0.134E-03 0.541713 0.149E-02 0.007771 0.124E-04 41125.0864 + 742 -263.561003 0.134E-03 0.541720 0.149E-02 0.007771 0.124E-04 41136.1688 + 743 -263.561000 0.134E-03 0.541689 0.149E-02 0.007771 0.124E-04 41145.5244 + 744 -263.560990 0.134E-03 0.541577 0.149E-02 0.007770 0.124E-04 41171.6844 + 746 -263.560987 0.134E-03 0.541555 0.149E-02 0.007770 0.124E-04 41198.6660 + 747 -263.560988 0.134E-03 0.541564 0.149E-02 0.007770 0.124E-04 41228.1232 + 748 -263.560996 0.134E-03 0.541639 0.149E-02 0.007770 0.124E-04 41239.0311 + 749 -263.560988 0.134E-03 0.541554 0.149E-02 0.007770 0.124E-04 41253.3642 + 752 -263.560983 0.133E-03 0.541497 0.148E-02 0.007769 0.123E-04 41258.3058 + 753 -263.560978 0.133E-03 0.541443 0.148E-02 0.007769 0.123E-04 41262.4217 + 754 -263.560977 0.133E-03 0.541446 0.148E-02 0.007769 0.123E-04 41266.0563 + 755 -263.560985 0.133E-03 0.541520 0.148E-02 0.007769 0.123E-04 41281.4258 + 756 -263.560979 0.133E-03 0.541465 0.148E-02 0.007769 0.123E-04 41284.7247 + 757 -263.560979 0.133E-03 0.541457 0.148E-02 0.007769 0.123E-04 41291.0660 + 758 -263.560980 0.133E-03 0.541473 0.147E-02 0.007769 0.123E-04 41297.9347 + 759 -263.560980 0.132E-03 0.541480 0.147E-02 0.007769 0.123E-04 41308.5055 + 760 -263.560976 0.132E-03 0.541444 0.147E-02 0.007769 0.123E-04 41318.5692 + 761 -263.560977 0.132E-03 0.541451 0.147E-02 0.007769 0.122E-04 41335.7838 + 763 -263.560973 0.132E-03 0.541390 0.147E-02 0.007768 0.122E-04 41342.4003 + 764 -263.560971 0.132E-03 0.541377 0.147E-02 0.007768 0.122E-04 41364.9404 + 765 -263.560977 0.132E-03 0.541449 0.146E-02 0.007769 0.122E-04 41369.2331 + 766 -263.560970 0.132E-03 0.541375 0.146E-02 0.007768 0.122E-04 41373.9886 + 767 -263.560968 0.132E-03 0.541353 0.146E-02 0.007768 0.122E-04 41390.8305 + 768 -263.560967 0.131E-03 0.541339 0.146E-02 0.007768 0.122E-04 41406.2501 + 769 -263.560970 0.131E-03 0.541369 0.146E-02 0.007768 0.122E-04 41419.0688 + 770 -263.560965 0.131E-03 0.541328 0.146E-02 0.007767 0.122E-04 41430.8870 + 771 -263.560952 0.130E-03 0.541184 0.145E-02 0.007766 0.121E-04 41432.8935 + 772 -263.560949 0.130E-03 0.541155 0.145E-02 0.007766 0.121E-04 41460.5748 + 773 -263.560944 0.130E-03 0.541095 0.145E-02 0.007765 0.121E-04 41471.6414 + 774 -263.560953 0.130E-03 0.541204 0.145E-02 0.007766 0.121E-04 41476.8900 + 775 -263.560959 0.130E-03 0.541265 0.145E-02 0.007767 0.121E-04 41504.3628 + 776 -263.560954 0.130E-03 0.541214 0.145E-02 0.007766 0.121E-04 41508.2013 + 777 -263.560952 0.130E-03 0.541194 0.144E-02 0.007766 0.121E-04 41511.9643 + 778 -263.560956 0.130E-03 0.541226 0.144E-02 0.007766 0.120E-04 41530.5353 + 780 -263.560946 0.130E-03 0.541117 0.144E-02 0.007766 0.120E-04 41535.9501 + 781 -263.560948 0.130E-03 0.541143 0.144E-02 0.007766 0.120E-04 41558.2319 + 784 -263.560950 0.129E-03 0.541155 0.144E-02 0.007766 0.120E-04 41563.1248 + 785 -263.560953 0.129E-03 0.541202 0.143E-02 0.007766 0.120E-04 41570.6218 + 786 -263.560947 0.129E-03 0.541131 0.143E-02 0.007766 0.120E-04 41587.4616 + 787 -263.560951 0.129E-03 0.541173 0.143E-02 0.007766 0.120E-04 41592.6015 + 788 -263.560948 0.129E-03 0.541139 0.143E-02 0.007766 0.119E-04 41598.3989 + 789 -263.560951 0.129E-03 0.541172 0.143E-02 0.007766 0.119E-04 41613.9833 + 791 -263.560944 0.129E-03 0.541079 0.143E-02 0.007765 0.119E-04 41617.3746 + 792 -263.560937 0.129E-03 0.541003 0.143E-02 0.007765 0.119E-04 41620.0202 + 793 -263.560942 0.129E-03 0.541073 0.143E-02 0.007765 0.119E-04 41642.2441 + 794 -263.560940 0.128E-03 0.541044 0.143E-02 0.007765 0.119E-04 41649.9389 + 795 -263.560942 0.128E-03 0.541062 0.143E-02 0.007765 0.119E-04 41668.5097 + 796 -263.560945 0.128E-03 0.541104 0.143E-02 0.007765 0.119E-04 41673.5996 + 797 -263.560944 0.128E-03 0.541090 0.142E-02 0.007765 0.119E-04 41684.0751 + 798 -263.560945 0.128E-03 0.541103 0.142E-02 0.007766 0.118E-04 41695.6167 + 799 -263.560945 0.128E-03 0.541110 0.142E-02 0.007765 0.118E-04 41725.9441 + 800 -263.560946 0.128E-03 0.541123 0.142E-02 0.007765 0.118E-04 41735.3386 + 801 -263.560951 0.127E-03 0.541170 0.142E-02 0.007766 0.118E-04 41745.7552 + 802 -263.560947 0.127E-03 0.541130 0.142E-02 0.007766 0.118E-04 41748.4505 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.765664780317679E-003 + ------- + +.. >>>>> [ RES MEM : 7.250561 GB ] [ VIRT MEM : 18.816296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61222.051060 s ] [ CPU TIME: 7795956.721126 s ] <<<<< .. + +* Number of generators 5242842 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.252312 GB ] [ VIRT MEM : 18.816296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61222.157583 s ] [ CPU TIME: 7795956.947422 s ] <<<<< .. + +* Number of selectors 5242842 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9252710216800710 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.49717524 +# PT2 -0.06377215 0.00012733 +# rPT2 -0.06328074 0.00012635 +# +# E+PT2 -263.56094739 0.00012733 +# E+rPT2 -263.56045597 0.00012635 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.493938275457441E-003 + E = -263.497175235560 + Variance = 0.541130407342385 +/- 1.415952634731648E-003 + PT norm = 8.812300936939046E-002 +/- 6.695501724889377E-005 + PT2 = -6.377215292204909E-002 +/- 1.273302024420742E-004 + rPT2 = -6.328073593968965E-002 +/- 1.263490183204752E-004 + E+PT2 = -263.560947388483 +/- 1.273302024420742E-004 + E+rPT2 = -263.560455971500 +/- 1.263490183204752E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.55829163494 + Vee = 296.573353625289 + Vecp = 0.000000000000000E+000 + T = 263.236222553647 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0709 -263.60908303 + -0.0784 -263.61015450 + -0.0859 -263.61123699 + -0.0944 -263.61074965 + -0.1042 -263.60944987 + -0.1159 -263.60899578 + -0.1319 -263.60795926 + =========== =================== + +* Number of unique alpha determinants 606076 +* Number of unique beta determinants 606082 + +.. >>>>> [ RES MEM : 7.635479 GB ] [ VIRT MEM : 20.632336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61652.145117 s ] [ CPU TIME: 7844061.398193 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.86892799660563 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4971752355 0.003494 0.163E-02 + 1 -263.5099573319 0.003326 0.243E-03 + 2 -263.5103124505 0.003487 0.221E-04 + 3 -263.5103799092 0.003570 0.285E-05 + 4 -263.5103989556 0.003597 0.951E-06 + 5 -263.5104061114 0.003604 0.334E-06 + 6 -263.5104084781 0.003611 0.898E-07 + 7 -263.5104090876 0.003614 0.212E-07 + 8 -263.5104092182 0.003615 0.493E-08 + 9 -263.5104092476 0.003615 0.115E-08 + 10 -263.5104092543 0.003615 0.279E-09 + 11 -263.5104092560 0.003615 0.677E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.979187 GB ] [ VIRT MEM : 34.640156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66486.296289 s ] [ CPU TIME: 8397122.827747 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.494755 GB ] [ VIRT MEM : 20.460449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66487.349471 s ] [ CPU TIME: 8397132.315629 s ] <<<<< .. + +* Energy of state 1 -263.5104092559503 +* S^2 of state 1 0.3615253696048700E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.485600 GB ] [ VIRT MEM : 20.460449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66547.260862 s ] [ CPU TIME: 8397681.882482 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.256916 GB ] [ VIRT MEM : 19.552357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66550.671531 s ] [ CPU TIME: 8397913.069403 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5104092559503 + +.. >>>>> [ RES MEM : 8.909168 GB ] [ VIRT MEM : 21.306282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66555.561259 s ] [ CPU TIME: 8398415.158447 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.909168 GB ] [ VIRT MEM : 21.306282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66555.784720 s ] [ CPU TIME: 8398415.381733 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 +* Number of tasks 11190738 +* Number of fragmented tasks 11903 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755875274539 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.565056 0.381E-02 0.473092 0.423E-01 0.006525 0.368E-03 10159.7803 + 4 -263.567140 0.343E-02 0.495279 0.375E-01 0.006727 0.331E-03 12356.1011 + 5 -263.567285 0.261E-02 0.496171 0.284E-01 0.006752 0.252E-03 14224.1134 + 6 -263.566668 0.218E-02 0.489781 0.238E-01 0.006685 0.212E-03 16323.1317 + 7 -263.566584 0.183E-02 0.488391 0.200E-01 0.006685 0.178E-03 17497.4424 + 8 -263.567504 0.184E-02 0.498554 0.202E-01 0.006773 0.178E-03 19374.2223 + 9 -263.567351 0.161E-02 0.497286 0.177E-01 0.006755 0.156E-03 21279.3816 + 10 -263.567562 0.145E-02 0.499969 0.160E-01 0.006773 0.140E-03 21696.5887 + 11 -263.567440 0.131E-02 0.498323 0.145E-01 0.006766 0.126E-03 21997.2325 + 12 -263.567478 0.120E-02 0.499640 0.132E-01 0.006759 0.115E-03 23138.1224 + 13 -263.567251 0.112E-02 0.497041 0.125E-01 0.006740 0.107E-03 23504.2457 + 14 -263.566960 0.108E-02 0.493707 0.120E-01 0.006715 0.103E-03 24754.6247 + 15 -263.566644 0.106E-02 0.490703 0.116E-01 0.006678 0.103E-03 25489.9809 + 16 -263.566341 0.103E-02 0.487927 0.112E-01 0.006646 0.101E-03 25701.2597 + 17 -263.566369 0.971E-03 0.487138 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-263.566496 0.121E-03 0.485652 0.135E-02 0.006705 0.111E-04 86339.0796 + 1043 -263.566490 0.121E-03 0.485589 0.135E-02 0.006705 0.111E-04 86362.5879 + 1059 -263.566466 0.119E-03 0.485331 0.133E-02 0.006702 0.110E-04 86374.1611 + 1060 -263.566471 0.119E-03 0.485390 0.133E-02 0.006703 0.110E-04 86383.0319 + 1066 -263.566468 0.119E-03 0.485348 0.133E-02 0.006703 0.110E-04 86384.5026 + 1072 -263.566464 0.118E-03 0.485322 0.132E-02 0.006702 0.109E-04 86390.7461 + 1074 -263.566471 0.118E-03 0.485408 0.132E-02 0.006703 0.109E-04 86403.4445 + 1077 -263.566465 0.118E-03 0.485332 0.132E-02 0.006702 0.109E-04 86405.7123 + 1078 -263.566459 0.118E-03 0.485270 0.132E-02 0.006702 0.109E-04 86409.0095 + 1086 -263.566447 0.118E-03 0.485134 0.132E-02 0.006701 0.109E-04 86420.4508 + 1089 -263.566442 0.118E-03 0.485067 0.131E-02 0.006700 0.108E-04 86424.4180 + 1091 -263.566434 0.117E-03 0.484979 0.131E-02 0.006699 0.108E-04 86435.8485 + 1107 -263.566456 0.117E-03 0.485225 0.131E-02 0.006701 0.108E-04 86451.1632 + 1112 -263.566452 0.117E-03 0.485178 0.130E-02 0.006701 0.108E-04 86454.5130 + 1119 -263.566438 0.116E-03 0.485008 0.130E-02 0.006700 0.107E-04 86469.2810 + 1123 -263.566440 0.116E-03 0.485021 0.129E-02 0.006700 0.107E-04 86477.5030 + 1127 -263.566446 0.116E-03 0.485098 0.129E-02 0.006701 0.107E-04 86483.4767 + 1138 -263.566452 0.115E-03 0.485156 0.129E-02 0.006701 0.106E-04 86495.9661 + 1140 -263.566446 0.115E-03 0.485083 0.128E-02 0.006701 0.106E-04 86499.5240 + 1141 -263.566442 0.115E-03 0.485043 0.128E-02 0.006700 0.106E-04 86505.2345 + 1150 -263.566431 0.114E-03 0.484909 0.128E-02 0.006700 0.105E-04 86514.3381 + 1151 -263.566434 0.114E-03 0.484928 0.127E-02 0.006700 0.105E-04 86521.2242 + 1155 -263.566442 0.114E-03 0.485004 0.128E-02 0.006701 0.106E-04 86528.0940 + 1157 -263.566446 0.114E-03 0.485029 0.128E-02 0.006701 0.106E-04 86532.8720 + 1169 -263.566446 0.114E-03 0.485016 0.127E-02 0.006701 0.105E-04 86549.5760 + 1177 -263.566432 0.113E-03 0.484859 0.126E-02 0.006700 0.105E-04 86552.0652 + 1187 -263.566439 0.113E-03 0.484933 0.126E-02 0.006701 0.104E-04 86561.7579 + 1190 -263.566442 0.112E-03 0.484970 0.125E-02 0.006701 0.104E-04 86567.6904 + 1193 -263.566440 0.112E-03 0.484944 0.125E-02 0.006701 0.103E-04 86574.9364 + 1194 -263.566436 0.112E-03 0.484902 0.125E-02 0.006700 0.103E-04 86593.7077 + 1208 -263.566433 0.111E-03 0.484867 0.124E-02 0.006700 0.103E-04 86595.3781 + 1211 -263.566428 0.111E-03 0.484809 0.124E-02 0.006700 0.102E-04 86597.0313 + 1225 -263.566418 0.110E-03 0.484735 0.123E-02 0.006699 0.102E-04 86599.0924 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.698345806558825E-003 + ------- + +.. >>>>> [ RES MEM : 10.215004 GB ] [ VIRT MEM : 22.330948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153198.019825 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.099754 GB ] [ VIRT MEM : 22.215694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153198.274078 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9347321344328243 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.51040926 +# PT2 -0.05600634 0.00011018 +# rPT2 -0.05563369 0.00010944 +# +# E+PT2 -263.56641559 0.00011018 +# E+rPT2 -263.56604294 0.00010944 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.615253696048700E-003 + E = -263.510409255950 + Variance = 0.484704859643892 +/- 1.229145303223026E-003 + PT norm = 8.184342250027686E-002 +/- 6.216017349488357E-005 + PT2 = -5.600633889075629E-002 +/- 1.101769221052238E-004 + rPT2 = -5.563368522860188E-002 +/- 1.094438294889130E-004 + E+PT2 = -263.566415594841 +/- 1.101769221052238E-004 + E+rPT2 = -263.566042941179 +/- 1.094438294889130E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.58225172965 + Vee = 296.553453404935 + Vecp = 0.000000000000000E+000 + T = 263.266848848325 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0633 -263.60668916 + -0.0709 -263.60778281 + -0.0784 -263.60882935 + -0.0859 -263.60987394 + -0.0944 -263.60989847 + -0.1042 -263.60918018 + -0.1159 -263.60890223 + =========== =================== + +* Number of unique alpha determinants 1030037 +* Number of unique beta determinants 1030064 + +.. >>>>> [ RES MEM : 13.055286 GB ] [ VIRT MEM : 27.500652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153443.207664 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.78188154473901 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5104092559 0.003615 0.155E-02 + 1 -263.5228216486 0.003287 0.202E-03 + 2 -263.5231758860 0.003442 0.204E-04 + 3 -263.5232374994 0.003513 0.286E-05 + 4 -263.5232560837 0.003534 0.922E-06 + 5 -263.5232632757 0.003537 0.359E-06 + 6 -263.5232659596 0.003543 0.111E-06 + 7 -263.5232667513 0.003548 0.290E-07 + 8 -263.5232669349 0.003549 0.705E-08 + 9 -263.5232669774 0.003549 0.172E-08 + 10 -263.5232669875 0.003550 0.440E-09 + 11 -263.5232669902 0.003550 0.114E-09 + 12 -263.5232669909 0.003550 0.295E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.822639 GB ] [ VIRT MEM : 55.688168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156013.299240 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.916332 GB ] [ VIRT MEM : 27.328773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156015.489832 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.5232669908726 +* S^2 of state 1 0.3549916167276147E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.907303 GB ] [ VIRT MEM : 27.328773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156133.631142 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.583733 GB ] [ VIRT MEM : 25.879059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156140.511865 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971467 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5232669908726 + +.. >>>>> [ RES MEM : 15.881882 GB ] [ VIRT MEM : 29.363453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156151.436490 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.881882 GB ] [ VIRT MEM : 29.363453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156151.881075 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971467 +* pt2_n_tasks_max 870 +* Number of tasks 21712106 +* Number of fragmented tasks 12665 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091726440936 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.570474 0.273E-02 0.411139 0.294E-01 0.005605 0.254E-03 1629.0662 + 4 -263.570477 0.182E-02 0.411927 0.197E-01 0.005596 0.169E-03 1990.8220 + 5 -263.569613 0.166E-02 0.403347 0.176E-01 0.005509 0.159E-03 2280.1355 + 6 -263.570548 0.167E-02 0.414218 0.182E-01 0.005588 0.153E-03 2618.3642 + 7 -263.570956 0.146E-02 0.419419 0.162E-01 0.005619 0.132E-03 2864.2039 + 8 -263.570195 0.148E-02 0.411076 0.164E-01 0.005547 0.136E-03 3178.7743 + 9 -263.570000 0.131E-02 0.407765 0.148E-01 0.005540 0.119E-03 3460.2291 + 10 -263.569860 0.118E-02 0.405766 0.133E-01 0.005532 0.106E-03 3495.6336 + 11 -263.570639 0.134E-02 0.413895 0.148E-01 0.005607 0.124E-03 3572.8169 + 12 -263.570652 0.122E-02 0.414515 0.135E-01 0.005603 0.113E-03 3726.0248 + 13 -263.570677 0.112E-02 0.414088 0.124E-01 0.005614 0.104E-03 3787.9601 + 14 -263.571376 0.126E-02 0.422193 0.141E-01 0.005675 0.115E-03 4008.1153 + 15 -263.571566 0.119E-02 0.424614 0.134E-01 0.005689 0.107E-03 4170.4516 + 16 -263.571371 0.112E-02 0.422704 0.126E-01 0.005670 0.102E-03 4187.5777 + 17 -263.571247 0.106E-02 0.421680 0.119E-01 0.005658 0.967E-04 4245.7591 + 18 -263.571792 0.114E-02 0.428421 0.131E-01 0.005704 0.102E-03 4370.7508 + 19 -263.572116 0.113E-02 0.433080 0.132E-01 0.005724 0.986E-04 4601.6671 + 20 -263.572401 0.111E-02 0.436445 0.130E-01 0.005747 0.962E-04 4829.7890 + 21 -263.572437 0.105E-02 0.436632 0.124E-01 0.005752 0.916E-04 4860.7187 + 22 -263.572411 0.100E-02 0.436582 0.118E-01 0.005748 0.874E-04 4925.0984 + 23 -263.572437 0.958E-03 0.437297 0.113E-01 0.005747 0.835E-04 4985.2213 + 24 -263.572538 0.923E-03 0.438843 0.109E-01 0.005752 0.800E-04 5104.4508 + 25 -263.572286 0.920E-03 0.436254 0.108E-01 0.005727 0.809E-04 5130.2175 + 26 -263.572682 0.966E-03 0.440961 0.114E-01 0.005761 0.844E-04 5171.8982 + 27 -263.572649 0.930E-03 0.440845 0.109E-01 0.005757 0.814E-04 5377.1971 + 28 -263.572805 0.909E-03 0.442739 0.107E-01 0.005769 0.794E-04 5548.7810 + 29 -263.572642 0.892E-03 0.440842 0.105E-01 0.005755 0.780E-04 5716.6655 + 30 -263.572748 0.868E-03 0.441792 0.102E-01 0.005766 0.762E-04 5863.2809 + 31 -263.572844 0.845E-03 0.442703 0.988E-02 0.005777 0.745E-04 5895.7751 + 32 -263.572942 0.824E-03 0.443542 0.960E-02 0.005789 0.730E-04 6070.2834 + 33 -263.572992 0.801E-03 0.444314 0.934E-02 0.005790 0.709E-04 6128.2064 + 34 -263.573052 0.779E-03 0.445174 0.910E-02 0.005794 0.688E-04 6323.9489 + 35 -263.572889 0.773E-03 0.443359 0.901E-02 0.005779 0.683E-04 6374.2406 + 36 -263.572999 0.759E-03 0.444977 0.890E-02 0.005785 0.667E-04 6411.0648 + 37 -263.572818 0.760E-03 0.442959 0.889E-02 0.005768 0.669E-04 6448.9494 + 38 -263.572763 0.739E-03 0.442332 0.866E-02 0.005764 0.650E-04 6482.3251 + 39 -263.573011 0.762E-03 0.444282 0.866E-02 0.005794 0.703E-04 6546.9428 + 40 -263.573093 0.747E-03 0.445318 0.850E-02 0.005801 0.689E-04 6578.4650 + 41 -263.573277 0.751E-03 0.447584 0.860E-02 0.005816 0.688E-04 6749.5965 + 42 -263.573163 0.741E-03 0.446618 0.844E-02 0.005803 0.682E-04 6847.4615 + 43 -263.573159 0.724E-03 0.446639 0.824E-02 0.005802 0.666E-04 6991.8308 + 44 -263.573137 0.707E-03 0.446229 0.806E-02 0.005801 0.650E-04 7024.7543 + 45 -263.573197 0.692E-03 0.446892 0.790E-02 0.005806 0.635E-04 7070.8551 + 46 -263.573181 0.677E-03 0.446695 0.773E-02 0.005805 0.621E-04 7103.3368 + 47 -263.573055 0.675E-03 0.445220 0.770E-02 0.005794 0.619E-04 7250.0931 + 48 -263.572955 0.668E-03 0.444038 0.763E-02 0.005786 0.612E-04 7282.2904 + 49 -263.572989 0.655E-03 0.444536 0.748E-02 0.005787 0.600E-04 7329.7275 + 50 -263.572839 0.659E-03 0.442867 0.754E-02 0.005772 0.602E-04 7417.3123 + 51 -263.572820 0.646E-03 0.442679 0.739E-02 0.005771 0.590E-04 7448.4469 + 52 -263.572883 0.637E-03 0.443420 0.729E-02 0.005776 0.581E-04 7486.6938 + 53 -263.572998 0.638E-03 0.444360 0.725E-02 0.005789 0.588E-04 7513.7785 + 54 -263.573109 0.636E-03 0.445417 0.719E-02 0.005801 0.589E-04 7557.2670 + 55 -263.573008 0.633E-03 0.444195 0.716E-02 0.005792 0.585E-04 7611.9092 + 56 -263.572902 0.628E-03 0.443036 0.712E-02 0.005782 0.579E-04 7642.2618 + 57 -263.572871 0.618E-03 0.442663 0.700E-02 0.005779 0.570E-04 7646.1868 + 58 -263.572905 0.608E-03 0.443260 0.691E-02 0.005781 0.560E-04 7701.4985 + 59 -263.572789 0.609E-03 0.441963 0.691E-02 0.005770 0.561E-04 7709.9917 + 60 -263.572858 0.603E-03 0.442793 0.685E-02 0.005775 0.554E-04 7766.5562 + 61 -263.572925 0.597E-03 0.443532 0.677E-02 0.005781 0.550E-04 7791.2452 + 62 -263.572949 0.588E-03 0.443622 0.666E-02 0.005785 0.542E-04 7833.9588 + 63 -263.572952 0.579E-03 0.443559 0.655E-02 0.005786 0.534E-04 7898.6916 + 64 -263.573130 0.597E-03 0.445497 0.674E-02 0.005803 0.550E-04 7902.0063 + 65 -263.573159 0.588E-03 0.445898 0.664E-02 0.005805 0.542E-04 7951.9578 + 66 -263.573157 0.579E-03 0.445985 0.654E-02 0.005804 0.534E-04 7969.4589 + 67 -263.573036 0.579E-03 0.444671 0.654E-02 0.005793 0.534E-04 8020.3793 + 68 -263.573024 0.571E-03 0.444666 0.644E-02 0.005790 0.526E-04 8034.1153 + 69 -263.572963 0.566E-03 0.444028 0.638E-02 0.005784 0.522E-04 8071.9378 + 71 -263.572932 0.553E-03 0.443638 0.625E-02 0.005782 0.509E-04 8127.4827 + 72 -263.572865 0.549E-03 0.442937 0.620E-02 0.005775 0.506E-04 8146.9496 + 74 -263.572799 0.537E-03 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0.436271 0.143E-02 0.005732 0.117E-04 17055.5718 + 1147 -263.572328 0.127E-03 0.436232 0.143E-02 0.005732 0.117E-04 17066.9006 + 1148 -263.572330 0.127E-03 0.436271 0.143E-02 0.005732 0.117E-04 17069.0981 + 1155 -263.572322 0.127E-03 0.436173 0.142E-02 0.005731 0.116E-04 17095.5690 + 1159 -263.572314 0.126E-03 0.436063 0.142E-02 0.005730 0.116E-04 17102.7848 + 1167 -263.572309 0.126E-03 0.436000 0.141E-02 0.005730 0.116E-04 17131.5487 + 1170 -263.572318 0.126E-03 0.436094 0.141E-02 0.005731 0.116E-04 17136.5664 + 1171 -263.572318 0.126E-03 0.436089 0.141E-02 0.005731 0.116E-04 17143.5091 + 1175 -263.572316 0.125E-03 0.436073 0.141E-02 0.005731 0.115E-04 17153.3310 + 1176 -263.572318 0.125E-03 0.436098 0.141E-02 0.005731 0.115E-04 17155.5654 + 1186 -263.572323 0.125E-03 0.436132 0.140E-02 0.005732 0.115E-04 17183.6657 + 1188 -263.572322 0.125E-03 0.436130 0.140E-02 0.005731 0.115E-04 17201.3948 + 1196 -263.572309 0.125E-03 0.435981 0.140E-02 0.005730 0.115E-04 17218.4678 + 1198 -263.572319 0.125E-03 0.436108 0.140E-02 0.005731 0.115E-04 17222.5291 + 1200 -263.572317 0.125E-03 0.436073 0.140E-02 0.005731 0.115E-04 17237.3417 + 1204 -263.572320 0.124E-03 0.436113 0.139E-02 0.005731 0.114E-04 17239.5817 + 1205 -263.572317 0.124E-03 0.436077 0.139E-02 0.005731 0.114E-04 17247.8318 + 1213 -263.572316 0.123E-03 0.436082 0.139E-02 0.005731 0.113E-04 17266.2641 + 1216 -263.572320 0.123E-03 0.436116 0.139E-02 0.005731 0.114E-04 17270.8497 + 1225 -263.572319 0.123E-03 0.436124 0.138E-02 0.005731 0.113E-04 17287.2568 + 1230 -263.572316 0.123E-03 0.436094 0.138E-02 0.005731 0.113E-04 17304.8534 + 1231 -263.572314 0.123E-03 0.436069 0.138E-02 0.005730 0.113E-04 17310.4728 + 1235 -263.572317 0.123E-03 0.436100 0.138E-02 0.005731 0.113E-04 17315.0247 + 1238 -263.572310 0.122E-03 0.436024 0.137E-02 0.005730 0.113E-04 17327.9838 + 1240 -263.572314 0.122E-03 0.436080 0.137E-02 0.005730 0.112E-04 17334.3090 + 1247 -263.572311 0.122E-03 0.436050 0.137E-02 0.005730 0.112E-04 17354.3242 + 1248 -263.572311 0.122E-03 0.436050 0.137E-02 0.005730 0.112E-04 17359.3103 + 1254 -263.572306 0.122E-03 0.435985 0.137E-02 0.005730 0.112E-04 17373.9764 + 1261 -263.572314 0.121E-03 0.436057 0.136E-02 0.005730 0.112E-04 17392.6267 + 1262 -263.572311 0.121E-03 0.436024 0.136E-02 0.005730 0.112E-04 17395.8645 + 1263 -263.572309 0.121E-03 0.435991 0.136E-02 0.005730 0.111E-04 17404.2825 + 1267 -263.572305 0.121E-03 0.435949 0.136E-02 0.005730 0.111E-04 17408.1760 + 1268 -263.572308 0.121E-03 0.435988 0.136E-02 0.005730 0.111E-04 17409.6697 + 1270 -263.572304 0.121E-03 0.435956 0.135E-02 0.005729 0.111E-04 17413.9153 + 1272 -263.572306 0.120E-03 0.435971 0.135E-02 0.005730 0.111E-04 17420.2448 + 1277 -263.572331 0.121E-03 0.436250 0.135E-02 0.005732 0.111E-04 17441.8317 + 1278 -263.572334 0.121E-03 0.436284 0.135E-02 0.005732 0.111E-04 17453.5056 + 1283 -263.572335 0.120E-03 0.436292 0.135E-02 0.005732 0.111E-04 17461.1132 + 1293 -263.572328 0.119E-03 0.436220 0.134E-02 0.005732 0.110E-04 17491.3463 + 1297 -263.572328 0.119E-03 0.436223 0.134E-02 0.005732 0.110E-04 17492.6681 + 1298 -263.572333 0.119E-03 0.436275 0.134E-02 0.005732 0.110E-04 17494.4767 + 1299 -263.572330 0.119E-03 0.436241 0.134E-02 0.005732 0.109E-04 17496.9402 + 1300 -263.572331 0.119E-03 0.436261 0.134E-02 0.005732 0.109E-04 17500.0811 + 1302 -263.572336 0.119E-03 0.436303 0.133E-02 0.005732 0.109E-04 17508.4609 + 1312 -263.572345 0.118E-03 0.436372 0.133E-02 0.005734 0.109E-04 17528.1680 + 1313 -263.572341 0.118E-03 0.436322 0.133E-02 0.005733 0.109E-04 17530.5833 + 1318 -263.572346 0.118E-03 0.436377 0.132E-02 0.005734 0.108E-04 17539.5590 + 1319 -263.572345 0.118E-03 0.436379 0.132E-02 0.005733 0.108E-04 17548.0541 + 1332 -263.572338 0.117E-03 0.436294 0.131E-02 0.005733 0.107E-04 17551.4216 + 1333 -263.572340 0.117E-03 0.436317 0.131E-02 0.005733 0.107E-04 17575.2875 + 1334 -263.572339 0.117E-03 0.436302 0.131E-02 0.005733 0.107E-04 17576.5196 + 1335 -263.572332 0.117E-03 0.436227 0.131E-02 0.005732 0.107E-04 17578.6605 + 1336 -263.572326 0.117E-03 0.436154 0.131E-02 0.005732 0.107E-04 17580.4755 + 1337 -263.572323 0.117E-03 0.436123 0.131E-02 0.005731 0.107E-04 17581.8884 + 1338 -263.572321 0.117E-03 0.436109 0.131E-02 0.005731 0.107E-04 17585.3062 + 1341 -263.572326 0.117E-03 0.436159 0.131E-02 0.005732 0.107E-04 17595.1901 + 1349 -263.572308 0.116E-03 0.435954 0.130E-02 0.005730 0.107E-04 17622.5835 + 1356 -263.572318 0.116E-03 0.436073 0.130E-02 0.005731 0.107E-04 17627.7030 + 1360 -263.572303 0.116E-03 0.435907 0.130E-02 0.005730 0.107E-04 17639.5541 + 1372 -263.572307 0.115E-03 0.435960 0.129E-02 0.005730 0.106E-04 17661.9575 + 1373 -263.572306 0.115E-03 0.435956 0.129E-02 0.005730 0.106E-04 17668.8052 + 1375 -263.572299 0.115E-03 0.435890 0.129E-02 0.005729 0.106E-04 17672.1640 + 1378 -263.572305 0.115E-03 0.435956 0.129E-02 0.005730 0.106E-04 17681.6285 + 1387 -263.572288 0.115E-03 0.435770 0.129E-02 0.005728 0.105E-04 17699.9557 + 1392 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17834.4792 + 1448 -263.572301 0.112E-03 0.435926 0.126E-02 0.005729 0.103E-04 17838.3216 + 1450 -263.572299 0.112E-03 0.435904 0.125E-02 0.005729 0.103E-04 17840.9228 + 1451 -263.572296 0.112E-03 0.435874 0.125E-02 0.005729 0.103E-04 17866.1231 + 1463 -263.572280 0.111E-03 0.435694 0.125E-02 0.005727 0.102E-04 17869.8264 + 1469 -263.572286 0.111E-03 0.435758 0.125E-02 0.005728 0.102E-04 17891.3125 + 1478 -263.572279 0.111E-03 0.435685 0.124E-02 0.005727 0.102E-04 17902.4149 + 1485 -263.572268 0.110E-03 0.435564 0.124E-02 0.005726 0.101E-04 17921.6816 + 1486 -263.572271 0.110E-03 0.435584 0.124E-02 0.005726 0.101E-04 17923.7331 + 1489 -263.572265 0.110E-03 0.435514 0.124E-02 0.005726 0.101E-04 17927.3163 + 1498 -263.572267 0.110E-03 0.435527 0.123E-02 0.005726 0.101E-04 17946.1635 + 1501 -263.572272 0.109E-03 0.435598 0.123E-02 0.005727 0.101E-04 17951.8686 + 1503 -263.572283 0.110E-03 0.435713 0.123E-02 0.005728 0.101E-04 17963.1456 + 1513 -263.572286 0.109E-03 0.435749 0.123E-02 0.005728 0.101E-04 17981.9679 + 1522 -263.572288 0.109E-03 0.435743 0.122E-02 0.005728 0.100E-04 17989.1781 + 1528 -263.572287 0.109E-03 0.435731 0.122E-02 0.005728 0.998E-05 18022.6559 + 1542 -263.572276 0.108E-03 0.435597 0.121E-02 0.005727 0.992E-05 18032.6291 + 1545 -263.572268 0.108E-03 0.435502 0.121E-02 0.005727 0.991E-05 18040.1970 + 1552 -263.572272 0.108E-03 0.435544 0.121E-02 0.005727 0.990E-05 18052.8058 + 1560 -263.572265 0.107E-03 0.435469 0.121E-02 0.005726 0.988E-05 18068.6026 + 1567 -263.572250 0.107E-03 0.435315 0.120E-02 0.005725 0.986E-05 18075.5027 + 1577 -263.572246 0.107E-03 0.435268 0.120E-02 0.005725 0.982E-05 18102.0725 + 1585 -263.572236 0.107E-03 0.435170 0.120E-02 0.005724 0.979E-05 18108.7250 + 1592 -263.572227 0.106E-03 0.435072 0.119E-02 0.005723 0.978E-05 18118.4896 + 1596 -263.572228 0.106E-03 0.435088 0.119E-02 0.005723 0.978E-05 18125.4941 + 1604 -263.572227 0.106E-03 0.435063 0.119E-02 0.005723 0.976E-05 18139.7958 + 1612 -263.572229 0.106E-03 0.435099 0.119E-02 0.005723 0.973E-05 18156.0117 + 1614 -263.572232 0.106E-03 0.435111 0.119E-02 0.005723 0.972E-05 18159.8696 + 1624 -263.572231 0.105E-03 0.435119 0.118E-02 0.005723 0.967E-05 18180.1204 + 1627 -263.572230 0.105E-03 0.435109 0.118E-02 0.005723 0.966E-05 18188.1044 + 1628 -263.572226 0.105E-03 0.435066 0.118E-02 0.005723 0.966E-05 18199.1233 + 1637 -263.572225 0.105E-03 0.435060 0.117E-02 0.005723 0.962E-05 18214.0276 + 1650 -263.572219 0.104E-03 0.435010 0.117E-02 0.005722 0.960E-05 18226.5535 + 1660 -263.572211 0.104E-03 0.434921 0.117E-02 0.005721 0.955E-05 18243.6163 + 1662 -263.572210 0.104E-03 0.434909 0.117E-02 0.005721 0.954E-05 18252.0023 + 1674 -263.572215 0.103E-03 0.434974 0.116E-02 0.005721 0.950E-05 18266.8796 + 1676 -263.572211 0.103E-03 0.434943 0.116E-02 0.005721 0.949E-05 18277.1634 + 1684 -263.572219 0.103E-03 0.435021 0.116E-02 0.005722 0.948E-05 18282.6558 + 1685 -263.572222 0.103E-03 0.435068 0.116E-02 0.005722 0.948E-05 18286.9084 + 1691 -263.572227 0.103E-03 0.435119 0.116E-02 0.005722 0.946E-05 18297.9152 + 1692 -263.572228 0.103E-03 0.435118 0.116E-02 0.005723 0.946E-05 18299.9391 + 1700 -263.572236 0.103E-03 0.435212 0.115E-02 0.005723 0.944E-05 18311.8781 + 1709 -263.572235 0.102E-03 0.435183 0.115E-02 0.005723 0.942E-05 18330.8099 + 1715 -263.572239 0.102E-03 0.435239 0.115E-02 0.005724 0.941E-05 18338.6751 + 1723 -263.572239 0.102E-03 0.435226 0.115E-02 0.005724 0.938E-05 18350.0447 + 1728 -263.572246 0.102E-03 0.435304 0.115E-02 0.005724 0.937E-05 18361.1908 + 1730 -263.572243 0.102E-03 0.435270 0.114E-02 0.005724 0.936E-05 18362.2198 + 1733 -263.572247 0.102E-03 0.435306 0.114E-02 0.005724 0.936E-05 18384.7569 + 1742 -263.572257 0.102E-03 0.435423 0.114E-02 0.005725 0.933E-05 18397.3778 + 1751 -263.572255 0.101E-03 0.435388 0.114E-02 0.005725 0.933E-05 18417.9991 + 1768 -263.572249 0.101E-03 0.435303 0.113E-02 0.005725 0.928E-05 18425.4403 + 1773 -263.572254 0.101E-03 0.435371 0.113E-02 0.005725 0.926E-05 18435.2591 + 1781 -263.572252 0.100E-03 0.435344 0.113E-02 0.005725 0.923E-05 18447.7530 + 1789 -263.572255 0.100E-03 0.435350 0.113E-02 0.005725 0.924E-05 18461.7328 + 1795 -263.572256 0.100E-03 0.435363 0.113E-02 0.005726 0.923E-05 18477.8611 + 1804 -263.572251 0.100E-03 0.435309 0.113E-02 0.005725 0.922E-05 18480.1902 + 1815 -263.572254 0.999E-04 0.435348 0.112E-02 0.005725 0.919E-05 18497.2470 + 1817 -263.572253 0.999E-04 0.435337 0.112E-02 0.005725 0.918E-05 18501.4606 + 1821 -263.572259 0.999E-04 0.435400 0.112E-02 0.005726 0.919E-05 18508.8959 + 1827 -263.572264 0.998E-04 0.435451 0.112E-02 0.005726 0.918E-05 18523.0844 + 1840 -263.572253 0.989E-04 0.435356 0.111E-02 0.005725 0.909E-05 18543.3851 + 1861 -263.572253 0.981E-04 0.435355 0.110E-02 0.005725 0.901E-05 18553.6309 + 1875 -263.572258 0.978E-04 0.435405 0.110E-02 0.005726 0.899E-05 18564.6574 + 1876 -263.572257 0.977E-04 0.435398 0.110E-02 0.005726 0.898E-05 18605.8616 + 1986 -263.572259 0.950E-04 0.435415 0.107E-02 0.005726 0.874E-05 18615.8516 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.724709254688644E-003 + ------- + +.. >>>>> [ RES MEM : 15.738281 GB ] [ VIRT MEM : 29.078178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174844.857480 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.738281 GB ] [ VIRT MEM : 29.078178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174845.340938 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971467 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9432611120494827 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.52326699 +# PT2 -0.04897857 0.00009373 +# rPT2 -0.04869978 0.00009319 +# +# E+PT2 -263.57224556 0.00009373 +# E+rPT2 -263.57196677 0.00009319 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.549916167276147E-003 + E = -263.523266990873 + Variance = 0.435247940952747 +/- 1.053393570028012E-003 + PT norm = 7.566180842861638E-002 +/- 5.689414021322489E-005 + PT2 = -4.897857239278189E-002 +/- 9.372618477699739E-005 + rPT2 = -4.869978030974141E-002 +/- 9.319268375781973E-005 + E+PT2 = -263.572245563265 +/- 9.372618477699739E-005 + E+rPT2 = -263.571966771182 +/- 9.319268375781973E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.60524235412 + Vee = 296.533985493326 + Vecp = 0.000000000000000E+000 + T = 263.296449649480 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0556 -263.61357236 + -0.0633 -263.61020622 + -0.0709 -263.60956270 + -0.0784 -263.60971476 + -0.0859 -263.61020671 + -0.0944 -263.61015290 + -0.1042 -263.60957174 + =========== =================== + +* Number of unique alpha determinants 1784494 +* Number of unique beta determinants 1784397 + +.. >>>>> [ RES MEM : 24.656719 GB ] [ VIRT MEM : 41.690880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176029.344485 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.11683484539390 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5232669908 0.003550 0.144E-02 + 1 -263.5349904820 0.003086 0.201E-03 + 2 -263.5353420783 0.003226 0.232E-04 + 3 -263.5354060167 0.003286 0.299E-05 + 4 -263.5354250231 0.003300 0.941E-06 + 5 -263.5354324354 0.003297 0.396E-06 + 6 -263.5354355654 0.003300 0.145E-06 + 7 -263.5354366490 0.003304 0.427E-07 + 8 -263.5354369267 0.003305 0.109E-07 + 9 -263.5354369926 0.003306 0.271E-08 + 10 -263.5354370089 0.003306 0.720E-09 + 11 -263.5354370132 0.003307 0.200E-09 + 12 -263.5354370145 0.003307 0.567E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 72.179317 GB ] [ VIRT MEM : 98.065895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186118.734108 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.366760 GB ] [ VIRT MEM : 41.347126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186122.874801 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.5354370144823 +* S^2 of state 1 0.3306803198660516E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 24.358604 GB ] [ VIRT MEM : 41.347126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186345.205047 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942886 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.263180 GB ] [ VIRT MEM : 35.548965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186360.024201 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942886 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5354370144823 + +.. >>>>> [ RES MEM : 28.608994 GB ] [ VIRT MEM : 42.283348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186386.538592 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942886 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.608994 GB ] [ VIRT MEM : 42.283348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186387.544880 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942886 +* pt2_n_tasks_max 870 +* Number of tasks 42728122 +* Number of fragmented tasks 13627 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763252653181 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.576164 0.822E-03 0.360390 0.709E-02 0.004762 0.111E-03 3248.3730 + 4 -263.573792 0.265E-02 0.337192 0.258E-01 0.004513 0.282E-03 3955.8954 + 5 -263.575258 0.255E-02 0.353017 0.259E-01 0.004649 0.259E-03 4611.5753 + 6 -263.574766 0.212E-02 0.347273 0.217E-01 0.004614 0.212E-03 5287.7602 + 7 -263.575804 0.208E-02 0.360915 0.231E-01 0.004693 0.196E-03 5802.6989 + 8 -263.576234 0.184E-02 0.366973 0.208E-01 0.004720 0.171E-03 6446.4606 + 9 -263.576358 0.162E-02 0.369013 0.184E-01 0.004722 0.149E-03 7008.1789 + 10 -263.576399 0.145E-02 0.370557 0.165E-01 0.004716 0.134E-03 7112.3296 + 11 -263.576202 0.132E-02 0.369330 0.149E-01 0.004688 0.124E-03 7234.8613 + 12 -263.576302 0.121E-02 0.371009 0.137E-01 0.004691 0.112E-03 7597.0116 + 13 -263.576410 0.111E-02 0.372272 0.126E-01 0.004699 0.104E-03 7731.4621 + 14 -263.576143 0.106E-02 0.368847 0.122E-01 0.004678 0.980E-04 8126.4772 + 15 -263.575955 0.101E-02 0.366591 0.116E-01 0.004664 0.923E-04 8409.1634 + 16 -263.576592 0.114E-02 0.373994 0.132E-01 0.004718 0.102E-03 8423.6331 + 17 -263.576878 0.111E-02 0.376910 0.127E-01 0.004747 0.100E-03 8541.4896 + 18 -263.576502 0.111E-02 0.372740 0.127E-01 0.004711 0.101E-03 8879.5803 + 19 -263.576669 0.106E-02 0.374831 0.122E-01 0.004724 0.964E-04 9317.8584 + 20 -263.576525 0.102E-02 0.373301 0.116E-01 0.004709 0.925E-04 9765.5092 + 21 -263.576332 0.990E-03 0.371283 0.113E-01 0.004690 0.901E-04 9807.1478 + 22 -263.576429 0.949E-03 0.373080 0.109E-01 0.004693 0.858E-04 9974.1705 + 23 -263.576595 0.921E-03 0.374895 0.106E-01 0.004707 0.833E-04 10066.5839 + 24 -263.576676 0.885E-03 0.375761 0.101E-01 0.004715 0.801E-04 10169.8092 + 25 -263.576516 0.863E-03 0.373839 0.990E-02 0.004701 0.780E-04 10278.1381 + 26 -263.576328 0.851E-03 0.371980 0.969E-02 0.004682 0.775E-04 10370.0472 + 27 -263.576709 0.904E-03 0.375957 0.102E-01 0.004720 0.840E-04 10777.9364 + 28 -263.576743 0.871E-03 0.376154 0.978E-02 0.004726 0.811E-04 11136.7045 + 29 -263.576759 0.841E-03 0.376583 0.945E-02 0.004725 0.783E-04 11513.7820 + 30 -263.576683 0.815E-03 0.375249 0.921E-02 0.004722 0.756E-04 11874.9964 + 31 -263.576669 0.788E-03 0.375416 0.891E-02 0.004719 0.732E-04 11945.4601 + 32 -263.576698 0.763E-03 0.375609 0.863E-02 0.004723 0.709E-04 12331.2584 + 33 -263.576736 0.740E-03 0.375849 0.837E-02 0.004729 0.688E-04 12428.8253 + 34 -263.576924 0.743E-03 0.378040 0.841E-02 0.004745 0.687E-04 12850.6856 + 35 -263.577037 0.729E-03 0.379433 0.827E-02 0.004754 0.673E-04 12909.0926 + 36 -263.576999 0.710E-03 0.379051 0.805E-02 0.004749 0.655E-04 13087.5438 + 37 -263.577012 0.690E-03 0.379320 0.783E-02 0.004749 0.637E-04 13181.0125 + 38 -263.576959 0.674E-03 0.378719 0.764E-02 0.004745 0.621E-04 13213.9616 + 39 -263.576986 0.657E-03 0.379414 0.747E-02 0.004744 0.605E-04 13337.2286 + 40 -263.577018 0.641E-03 0.379651 0.729E-02 0.004748 0.591E-04 13393.7981 + 41 -263.577011 0.625E-03 0.379722 0.711E-02 0.004746 0.576E-04 13637.6275 + 42 -263.576951 0.613E-03 0.379137 0.696E-02 0.004740 0.567E-04 13923.6087 + 43 -263.577120 0.622E-03 0.380844 0.701E-02 0.004757 0.579E-04 14243.6407 + 44 -263.577119 0.608E-03 0.380746 0.685E-02 0.004758 0.566E-04 14284.1424 + 45 -263.576998 0.608E-03 0.379446 0.684E-02 0.004746 0.566E-04 14438.8595 + 46 -263.577193 0.626E-03 0.381636 0.704E-02 0.004763 0.581E-04 14457.4046 + 47 -263.577185 0.612E-03 0.381450 0.689E-02 0.004763 0.568E-04 14731.4133 + 48 -263.577162 0.599E-03 0.380913 0.676E-02 0.004764 0.557E-04 14792.2812 + 49 -263.577103 0.590E-03 0.380305 0.665E-02 0.004758 0.549E-04 14921.0705 + 50 -263.577093 0.578E-03 0.380364 0.651E-02 0.004756 0.538E-04 15034.0018 + 51 -263.577127 0.568E-03 0.380896 0.642E-02 0.004758 0.528E-04 15151.1512 + 52 -263.577258 0.573E-03 0.382313 0.645E-02 0.004771 0.533E-04 15270.9210 + 53 -263.577188 0.566E-03 0.381629 0.636E-02 0.004763 0.528E-04 15319.2660 + 54 -263.577208 0.554E-03 0.381801 0.623E-02 0.004766 0.517E-04 15452.5461 + 55 -263.577446 0.594E-03 0.384272 0.660E-02 0.004789 0.557E-04 15505.1377 + 56 -263.577326 0.596E-03 0.382847 0.664E-02 0.004779 0.557E-04 15562.1793 + 57 -263.577308 0.585E-03 0.382813 0.653E-02 0.004776 0.547E-04 15576.7475 + 58 -263.577181 0.589E-03 0.381512 0.655E-02 0.004763 0.552E-04 15692.9928 + 59 -263.577134 0.581E-03 0.380983 0.646E-02 0.004759 0.544E-04 15706.4679 + 60 -263.577138 0.572E-03 0.380965 0.636E-02 0.004760 0.536E-04 15810.7824 + 61 -263.577066 0.567E-03 0.380273 0.629E-02 0.004753 0.533E-04 15876.4526 + 62 -263.577210 0.576E-03 0.381641 0.634E-02 0.004768 0.547E-04 15934.9705 + 63 -263.577280 0.572E-03 0.382483 0.630E-02 0.004774 0.542E-04 16086.2915 + 64 -263.577237 0.564E-03 0.381961 0.622E-02 0.004771 0.534E-04 16121.5109 + 65 -263.577286 0.557E-03 0.382522 0.615E-02 0.004775 0.528E-04 16190.0616 + 66 -263.577310 0.549E-03 0.382793 0.605E-02 0.004777 0.521E-04 16224.0159 + 67 -263.577312 0.541E-03 0.382754 0.596E-02 0.004778 0.513E-04 16250.3795 + 68 -263.577297 0.533E-03 0.382573 0.587E-02 0.004776 0.506E-04 16343.0921 + 69 -263.577211 0.532E-03 0.381593 0.587E-02 0.004769 0.504E-04 16428.2956 + 70 -263.577305 0.533E-03 0.382349 0.584E-02 0.004780 0.510E-04 16466.0224 + 71 -263.577309 0.525E-03 0.382392 0.575E-02 0.004781 0.503E-04 16620.3438 + 72 -263.577334 0.519E-03 0.382666 0.568E-02 0.004783 0.496E-04 16659.2844 + 73 -263.577286 0.514E-03 0.382106 0.563E-02 0.004779 0.491E-04 16725.2492 + 74 -263.577269 0.507E-03 0.382040 0.555E-02 0.004776 0.485E-04 16765.4615 + 75 -263.577413 0.521E-03 0.383777 0.575E-02 0.004788 0.494E-04 16826.4589 + 76 -263.577475 0.518E-03 0.384605 0.573E-02 0.004792 0.490E-04 16851.3701 + 77 -263.577384 0.519E-03 0.383538 0.576E-02 0.004785 0.489E-04 16941.5922 + 78 -263.577335 0.514E-03 0.382938 0.572E-02 0.004781 0.485E-04 17023.4200 + 80 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0.465E-03 0.385071 0.513E-02 0.004806 0.440E-04 17813.3552 + 96 -263.577550 0.460E-03 0.384764 0.509E-02 0.004805 0.435E-04 17880.2416 + 97 -263.577509 0.457E-03 0.384367 0.505E-02 0.004801 0.433E-04 17988.5189 + 100 -263.577539 0.446E-03 0.384647 0.494E-02 0.004805 0.421E-04 18055.2901 + 101 -263.577535 0.441E-03 0.384610 0.489E-02 0.004804 0.417E-04 18109.8538 + 103 -263.577417 0.441E-03 0.383334 0.487E-02 0.004793 0.417E-04 18164.2297 + 104 -263.577412 0.436E-03 0.383319 0.483E-02 0.004792 0.413E-04 18271.6508 + 105 -263.577397 0.432E-03 0.383123 0.479E-02 0.004791 0.409E-04 18338.7751 + 107 -263.577342 0.429E-03 0.382562 0.474E-02 0.004785 0.407E-04 18402.9124 + 109 -263.577342 0.422E-03 0.382611 0.465E-02 0.004785 0.400E-04 18408.6615 + 110 -263.577390 0.421E-03 0.383097 0.464E-02 0.004790 0.399E-04 18471.5713 + 111 -263.577373 0.417E-03 0.382975 0.460E-02 0.004787 0.396E-04 18512.3004 + 112 -263.577384 0.414E-03 0.383106 0.456E-02 0.004788 0.393E-04 18571.1507 + 113 -263.577462 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0.385971 0.103E-02 0.004813 0.840E-05 39232.1564 + 2499 -263.577651 0.903E-04 0.385933 0.102E-02 0.004813 0.828E-05 39271.1025 + 2501 -263.577651 0.902E-04 0.385934 0.102E-02 0.004813 0.827E-05 39281.5644 + 2502 -263.577651 0.902E-04 0.385929 0.102E-02 0.004813 0.827E-05 39286.6607 + 2529 -263.577649 0.897E-04 0.385901 0.101E-02 0.004813 0.822E-05 39315.3522 + 2535 -263.577644 0.896E-04 0.385845 0.101E-02 0.004812 0.821E-05 39324.9303 + 2564 -263.577645 0.889E-04 0.385862 0.100E-02 0.004812 0.815E-05 39340.2140 + 2567 -263.577648 0.889E-04 0.385910 0.100E-02 0.004812 0.814E-05 39345.2750 + 2589 -263.577633 0.884E-04 0.385740 0.996E-03 0.004811 0.810E-05 39373.9080 + 2593 -263.577638 0.883E-04 0.385801 0.995E-03 0.004811 0.809E-05 39382.7703 + 2606 -263.577642 0.882E-04 0.385844 0.994E-03 0.004812 0.808E-05 39408.6239 + 2637 -263.577647 0.878E-04 0.385901 0.990E-03 0.004812 0.805E-05 39462.5743 + 2661 -263.577660 0.877E-04 0.386028 0.988E-03 0.004814 0.803E-05 39463.9381 + 2674 -263.577647 0.875E-04 0.385894 0.985E-03 0.004812 0.801E-05 39478.7792 + 2683 -263.577644 0.873E-04 0.385872 0.983E-03 0.004812 0.799E-05 39501.0495 + 2695 -263.577639 0.870E-04 0.385825 0.981E-03 0.004812 0.797E-05 39507.4073 + 2725 -263.577650 0.864E-04 0.385942 0.973E-03 0.004813 0.791E-05 39548.9583 + 2754 -263.577647 0.860E-04 0.385894 0.969E-03 0.004812 0.788E-05 39590.6023 + 2781 -263.577641 0.856E-04 0.385823 0.964E-03 0.004812 0.784E-05 39618.6466 + 2798 -263.577634 0.853E-04 0.385751 0.962E-03 0.004811 0.782E-05 39633.7949 + 2813 -263.577627 0.845E-04 0.385700 0.953E-03 0.004810 0.774E-05 39657.7365 + 2832 -263.577627 0.842E-04 0.385690 0.950E-03 0.004810 0.771E-05 39660.2238 + 2833 -263.577625 0.842E-04 0.385666 0.950E-03 0.004810 0.771E-05 39751.1155 + 2905 -263.577628 0.832E-04 0.385728 0.939E-03 0.004810 0.762E-05 39752.1917 + 2947 -263.577630 0.826E-04 0.385774 0.932E-03 0.004810 0.756E-05 39759.8820 + 2948 -263.577629 0.826E-04 0.385756 0.931E-03 0.004810 0.756E-05 39763.0027 + 2953 -263.577626 0.825E-04 0.385731 0.930E-03 0.004810 0.755E-05 39764.2289 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.810239762252167E-003 + ------- + +.. >>>>> [ RES MEM : 27.156712 GB ] [ VIRT MEM : 42.753342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226458.619690 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942886 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.156712 GB ] [ VIRT MEM : 42.753342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226459.585172 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942886 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9513856377402574 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.53543701 +# PT2 -0.04219392 0.00008225 +# rPT2 -0.04199193 0.00008186 +# +# E+PT2 -263.57763093 0.00008225 +# E+rPT2 -263.57742894 0.00008186 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 3.306803198660516E-003 + E = -263.535437014482 + Variance = 0.385791022668571 +/- 9.277830649957710E-004 + PT norm = 6.935589205144843E-002 +/- 5.427173843286704E-005 + PT2 = -4.219391751390748E-002 +/- 8.224930777209961E-005 + rPT2 = -4.199192628041985E-002 +/- 8.185556288873070E-005 + E+PT2 = -263.577630931996 +/- 8.224930777209961E-005 + E+rPT2 = -263.577428940763 +/- 8.185556288873070E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.62316305227 + Vee = 296.513177929223 + Vecp = 0.000000000000000E+000 + T = 263.323007888119 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0487 -263.61162274 + -0.0556 -263.61252810 + -0.0633 -263.61100782 + -0.0709 -263.61036547 + -0.0784 -263.61027712 + -0.0859 -263.61051200 + -0.0944 -263.61041684 + =========== =================== + +* Number of unique alpha determinants 3144004 +* Number of unique beta determinants 3143660 + +.. >>>>> [ RES MEM : 46.763065 GB ] [ VIRT MEM : 68.198982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230881.356969 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.0028131492436 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5354370144 0.003307 0.129E-02 diff --git a/output/pyrimidine.nofci.out b/output/pyrimidine.nofci.out new file mode 100644 index 0000000..07d184d --- /dev/null +++ b/output/pyrimidine.nofci.out @@ -0,0 +1,5754 @@ +Master : irene4270 +Slaves : irene4290,irene4292,irene4272,irene4283,irene4287,irene4291,irene4271,irene4281,irene4277 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrimidine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 09:54:37 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrimidine + + +Task server running : tcp://10.131.1.129:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.022772 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016308 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037033 s ] [ CPU TIME: 0.254528 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041078 s ] [ CPU TIME: 0.768170 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042802 s ] [ CPU TIME: 0.987571 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016590 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047438 s ] [ CPU TIME: 1.577091 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055470 s ] [ CPU TIME: 2.591743 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056219 s ] [ CPU TIME: 2.687349 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016819 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056956 s ] [ CPU TIME: 2.780108 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061186 s ] [ CPU TIME: 3.271412 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065226 s ] [ CPU TIME: 3.762227 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069346 s ] [ CPU TIME: 4.237616 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070453 s ] [ CPU TIME: 4.378506 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017170 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074057 s ] [ CPU TIME: 4.828331 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018639 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.152585 s ] [ CPU TIME: 10.845831 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019394 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155311 s ] [ CPU TIME: 11.002350 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.243241 s ] [ CPU TIME: 21.967707 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.246171 s ] [ CPU TIME: 22.342233 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.249761 s ] [ CPU TIME: 22.798331 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0780 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 112.389907836914 MB + Number of AO integrals : 9723683 + cpu time : 346.627342000000 s + wall time : 3.23272800445557 s ( x 107.224406607130 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.156933 GB ] [ VIRT MEM : 8.942314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.427178 s ] [ CPU TIME: 348.248762 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.080845 GB ] [ VIRT MEM : 12.822708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.735921 s ] [ CPU TIME: 372.012635 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.080845 GB ] [ VIRT MEM : 12.822708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.736668 s ] [ CPU TIME: 372.112849 s ] <<<<< .. + + 58.18182 % in 2.39328098297119 s 83.2144508361816 MB + Molecular integrals provided: + Size of MO map 145.163341522217 MB + Number of MO integrals: 7816318 + cpu time : 361.877582000000 s + wall time : 3.94303393363953 s ( x 91.7764310656026 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.638680 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.249313 s ] [ CPU TIME: 713.389774 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.344928 s ] [ CPU TIME: 725.532354 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.443419 s ] [ CPU TIME: 733.353824 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.638889 GB ] [ VIRT MEM : 9.528240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.444047 s ] [ CPU TIME: 733.354092 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.641788 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.447176 s ] [ CPU TIME: 733.356534 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.642532 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.544189 s ] [ CPU TIME: 733.357531 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.642532 GB ] [ VIRT MEM : 9.531227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.544862 s ] [ CPU TIME: 733.357815 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.881475 s ] [ CPU TIME: 770.841789 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.882167 s ] [ CPU TIME: 770.864375 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.646832 GB ] [ VIRT MEM : 11.658188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.884815 s ] [ CPU TIME: 770.934521 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.906865 s ] [ CPU TIME: 773.712806 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.943477 s ] [ CPU TIME: 778.404335 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.652790 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.944243 s ] [ CPU TIME: 778.501887 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.653000 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.982555 s ] [ CPU TIME: 783.405253 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.983420 s ] [ CPU TIME: 783.515197 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.983663 s ] [ CPU TIME: 783.546864 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402204424 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.653168 GB ] [ VIRT MEM : 11.718296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.984413 s ] [ CPU TIME: 783.641415 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658772 GB ] [ VIRT MEM : 11.726116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.139403 s ] [ CPU TIME: 803.327566 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.726250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.518654 s ] [ CPU TIME: 865.014717 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.520564 s ] [ CPU TIME: 865.171730 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.521509 s ] [ CPU TIME: 865.290922 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.522373 s ] [ CPU TIME: 865.401461 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.523512 s ] [ CPU TIME: 865.547089 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.524454 s ] [ CPU TIME: 865.667345 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.525202 s ] [ CPU TIME: 865.762270 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.526193 s ] [ CPU TIME: 865.889133 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.528410 s ] [ CPU TIME: 866.170854 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.658997 GB ] [ VIRT MEM : 11.729237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.529230 s ] [ CPU TIME: 866.274840 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.701176 GB ] [ VIRT MEM : 11.776157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.544138 s ] [ CPU TIME: 868.103913 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.701176 GB ] [ VIRT MEM : 11.776157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.544684 s ] [ CPU TIME: 868.174805 s ] <<<<< .. + +* Energy of state 1 -262.7108524320162 +* S^2 of state 1 0.000000000000000 +Starting slaves +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.722596 s ] [ CPU TIME: 953.118936 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.723574 s ] [ CPU TIME: 953.119478 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.724956 s ] [ CPU TIME: 953.244071 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.701313 GB ] [ VIRT MEM : 11.776344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.725895 s ] [ CPU TIME: 953.365470 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.701626 GB ] [ VIRT MEM : 11.783890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.726813 s ] [ CPU TIME: 953.486399 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.701626 GB ] [ VIRT MEM : 11.790882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.727960 s ] [ CPU TIME: 953.631247 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7108524320162 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704506 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.161587 s ] [ CPU TIME: 978.436774 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.309229 s ] [ CPU TIME: 978.583792 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.321320 s ] [ CPU TIME: 978.584132 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.325742 s ] [ CPU TIME: 978.584444 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.704800 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.326390 s ] [ CPU TIME: 978.584700 s ] <<<<< .. + + Overlap of perturbed states: + 0.561356214710803 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3938329160382659E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.71085243 +# PT2 -1.11458175 0.00000000 +# rPT2 -0.71385488 0.00000000 +# +# E+PT2 -263.82543418 0.00000000 +# E+rPT2 -263.42470731 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.710852432016 + Variance = 2.77215137333253 +/- 0.000000000000000E+000 + PT norm = 0.749237088451181 +/- 0.000000000000000E+000 + PT2 = -1.11458174635085 +/- 0.000000000000000E+000 + rPT2 = -0.713854875555924 +/- 0.000000000000000E+000 + E+PT2 = -263.825434178367 +/- 0.000000000000000E+000 + E+rPT2 = -263.424707307572 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.705101 GB ] [ VIRT MEM : 11.795300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.707341 s ] [ CPU TIME: 978.965752 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 = 209.251540220442 + Ven = -1032.33005434156 + Vee = 297.758826801308 + Vecp = 0.000000000000000E+000 + T = 262.608834887790 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.718395 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.704589 s ] [ CPU TIME: 1067.900611 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.718399 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.856285 s ] [ CPU TIME: 1081.170976 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.718399 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.130820 s ] [ CPU TIME: 1112.226264 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.718639 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.091298 s ] [ CPU TIME: 1188.849588 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.720753 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.096357 s ] [ CPU TIME: 1189.444691 s ] <<<<< .. + +* Energy of state 1 -262.7406340798029 +* S^2 of state 1 0.2797460693156589E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.722389 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.452024 s ] [ CPU TIME: 1286.696524 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 1.722477 GB ] [ VIRT MEM : 11.810940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.452979 s ] [ CPU TIME: 1286.821290 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7406340798029 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.467839617901772 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3679425836031230E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.74063408 +# PT2 -1.03676465 0.00000000 +# rPT2 -0.70632012 0.00000000 +# +# E+PT2 -263.77739873 0.00000000 +# E+rPT2 -263.44695420 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.797460693156589E-002 + E = -262.740634079803 + Variance = 2.71875632997248 +/- 0.000000000000000E+000 + PT norm = 0.683988024677166 +/- 0.000000000000000E+000 + PT2 = -1.03676464997576 +/- 0.000000000000000E+000 + rPT2 = -0.706320116538195 +/- 0.000000000000000E+000 + E+PT2 = -263.777398729779 +/- 0.000000000000000E+000 + E+rPT2 = -263.446954196341 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.39966036062 + Vee = 297.742685880645 + Vecp = 0.000000000000000E+000 + T = 262.664800179728 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7139 -265.53241241 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.735241 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.910275 s ] [ CPU TIME: 1384.659434 s ] <<<<< .. + +* Energy of state 1 -262.7605995592783 +* S^2 of state 1 0.2993833015882249E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.735252 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.464469 s ] [ CPU TIME: 1474.933758 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + +.. >>>>> [ RES MEM : 1.735252 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.465332 s ] [ CPU TIME: 1475.046620 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7605995592783 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.417016559696099 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6336690087269310E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.76059956 +# PT2 -0.98330351 0.00000000 +# rPT2 -0.69392521 0.00000000 +# +# E+PT2 -263.74390307 0.00000000 +# E+rPT2 -263.45452477 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 2.993833015882249E-002 + E = -262.760599559278 + Variance = 2.67023151418494 +/- 0.000000000000000E+000 + PT norm = 0.645768193468910 +/- 0.000000000000000E+000 + PT2 = -0.983303510132126 +/- 0.000000000000000E+000 + rPT2 = -0.693925207439361 +/- 0.000000000000000E+000 + E+PT2 = -263.743903069410 +/- 0.000000000000000E+000 + E+rPT2 = -263.454524766718 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.46061167452 + Vee = 297.730313573493 + Vecp = 0.000000000000000E+000 + T = 262.718158321306 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7063 -263.87836084 + -0.7139 -264.43452973 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.736805 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.241754 s ] [ CPU TIME: 1585.196665 s ] <<<<< .. + +* Energy of state 1 -262.7775444563687 +* S^2 of state 1 0.3565675696858911E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.736877 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.680792 s ] [ CPU TIME: 1680.952655 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + +.. >>>>> [ RES MEM : 1.736877 GB ] [ VIRT MEM : 11.813210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.681264 s ] [ CPU TIME: 1681.013871 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7775444563687 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.385884173996331 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8551913891844309E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77754446 +# PT2 -0.94685264 0.00000000 +# rPT2 -0.68321196 0.00000000 +# +# E+PT2 -263.72439709 0.00000000 +# E+rPT2 -263.46075641 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 3.565675696858911E-002 + E = -262.777544456369 + Variance = 2.63379683486798 +/- 0.000000000000000E+000 + PT norm = 0.621195761412078 +/- 0.000000000000000E+000 + PT2 = -0.946852636071404 +/- 0.000000000000000E+000 + rPT2 = -0.683211955109540 +/- 0.000000000000000E+000 + E+PT2 = -263.724397092440 +/- 0.000000000000000E+000 + E+rPT2 = -263.460756411478 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.48914031419 + Vee = 297.717456941342 + Vecp = 0.000000000000000E+000 + T = 262.742598696034 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6939 -263.85816460 + -0.7063 -263.86912952 + -0.7139 -264.19407584 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.737522 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.890136 s ] [ CPU TIME: 1826.818338 s ] <<<<< .. + +* Energy of state 1 -262.7962103471085 +* S^2 of state 1 0.1522889134129479E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.737591 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.280039 s ] [ CPU TIME: 1856.092402 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + +.. >>>>> [ RES MEM : 1.737591 GB ] [ VIRT MEM : 11.828835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.280468 s ] [ CPU TIME: 1856.149145 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7962103471085 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.359185055056919 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1097534611762433 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.79621035 +# PT2 -0.91018033 0.00000000 +# rPT2 -0.66965152 0.00000000 +# +# E+PT2 -263.70639068 0.00000000 +# E+rPT2 -263.46586186 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.522889134129479E-002 + E = -262.796210347109 + Variance = 2.59105924575880 +/- 0.000000000000000E+000 + PT norm = 0.599320494440928 +/- 0.000000000000000E+000 + PT2 = -0.910180333151972 +/- 0.000000000000000E+000 + rPT2 = -0.669651516374168 +/- 0.000000000000000E+000 + E+PT2 = -263.706390680260 +/- 0.000000000000000E+000 + E+rPT2 = -263.465861863483 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51384560161 + Vee = 297.701279853230 + Vecp = 0.000000000000000E+000 + T = 262.764815180827 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6832 -263.71798303 + -0.6939 -263.77634719 + -0.7063 -263.81465592 + -0.7139 -264.02623148 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.739136 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.288329 s ] [ CPU TIME: 1959.511520 s ] <<<<< .. + +* Energy of state 1 -262.8149703392237 +* S^2 of state 1 0.2200029766780482E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.739159 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.448785 s ] [ CPU TIME: 1989.869484 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 32 +* Number of unique alpha determinants 33 + +.. >>>>> [ RES MEM : 1.739159 GB ] [ VIRT MEM : 11.987080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.449268 s ] [ CPU TIME: 1989.933995 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8149703392237 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.336516648104280 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1339429056498305 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.81497034 +# PT2 -0.87555981 0.00000000 +# rPT2 -0.65510580 0.00000000 +# +# E+PT2 -263.69053015 0.00000000 +# E+rPT2 -263.47007614 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.200029766780482E-002 + E = -262.814970339224 + Variance = 2.54380636427818 +/- 0.000000000000000E+000 + PT norm = 0.580100549994809 +/- 0.000000000000000E+000 + PT2 = -0.875559811688469 +/- 0.000000000000000E+000 + rPT2 = -0.655105802782454 +/- 0.000000000000000E+000 + E+PT2 = -263.690530150912 +/- 0.000000000000000E+000 + E+rPT2 = -263.470076142006 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.52410093389 + Vee = 297.678813626998 + Vecp = 0.000000000000000E+000 + T = 262.778776747230 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6697 -263.65987765 + -0.6832 -263.68716716 + -0.6939 -263.72893360 + -0.7063 -263.76681735 + -0.7139 -263.91550366 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.727420 s ] [ CPU TIME: 2105.365542 s ] <<<<< .. + +* Energy of state 1 -262.8390269329051 +* S^2 of state 1 0.2697716669165353E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.803852 s ] [ CPU TIME: 2218.130679 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 54 +* Number of unique alpha determinants 54 + +.. >>>>> [ RES MEM : 1.742107 GB ] [ VIRT MEM : 12.164967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.804396 s ] [ CPU TIME: 2218.186481 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8390269329051 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.309342041788928 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1648418952405347 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.83902693 +# PT2 -0.83169130 0.00000000 +# rPT2 -0.63519789 0.00000000 +# +# E+PT2 -263.67071824 0.00000000 +# E+rPT2 -263.47422482 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.697716669165353E-002 + E = -262.839026932905 + Variance = 2.48069000896270 +/- 0.000000000000000E+000 + PT norm = 0.556185258514578 +/- 0.000000000000000E+000 + PT2 = -0.831691304210342 +/- 0.000000000000000E+000 + rPT2 = -0.635197891510471 +/- 0.000000000000000E+000 + E+PT2 = -263.670718237115 +/- 0.000000000000000E+000 + E+rPT2 = -263.474224824416 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.53152043576 + Vee = 297.646071997951 + Vecp = 0.000000000000000E+000 + T = 262.794881284464 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6551 -263.60659604 + -0.6697 -263.62730072 + -0.6832 -263.65133356 + -0.6939 -263.68348658 + -0.7063 -263.71723423 + -0.7139 -263.82238861 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.748207 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.159370 s ] [ CPU TIME: 2462.250174 s ] <<<<< .. + +* Energy of state 1 -262.8691964863693 +* S^2 of state 1 0.2666308367370191E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.748375 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.647652 s ] [ CPU TIME: 2594.992798 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 111 +* Number of unique alpha determinants 111 + +.. >>>>> [ RES MEM : 1.748470 GB ] [ VIRT MEM : 12.378433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.648641 s ] [ CPU TIME: 2595.103675 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8691964863693 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.279632694221591 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2029319461338495 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.86919649 +# PT2 -0.78177666 0.00000000 +# rPT2 -0.61093833 0.00000000 +# +# E+PT2 -263.65097315 0.00000000 +# E+rPT2 -263.48013482 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.666308367370191E-002 + E = -262.869196486369 + Variance = 2.40558262502254 +/- 0.000000000000000E+000 + PT norm = 0.528803076978180 +/- 0.000000000000000E+000 + PT2 = -0.781776662033142 +/- 0.000000000000000E+000 + rPT2 = -0.610938330634559 +/- 0.000000000000000E+000 + E+PT2 = -263.650973148402 +/- 0.000000000000000E+000 + E+rPT2 = -263.480134817004 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.54297024703 + Vee = 297.603325205243 + Vecp = 0.000000000000000E+000 + T = 262.818908334976 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6352 -263.62896855 + -0.6551 -263.61950300 + -0.6697 -263.62601196 + -0.6832 -263.63951187 + -0.6939 -263.66076910 + -0.7063 -263.68597544 + -0.7139 -263.75935913 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.762486 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.927923 s ] [ CPU TIME: 2818.113656 s ] <<<<< .. + +* Energy of state 1 -262.9076225781914 +* S^2 of state 1 0.2781998189506315E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.762535 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.105451 s ] [ CPU TIME: 2956.680869 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 192 +* Number of unique alpha determinants 192 + +.. >>>>> [ RES MEM : 1.762825 GB ] [ VIRT MEM : 12.917953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.106336 s ] [ CPU TIME: 2956.794915 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9076225781914 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.248796911816419 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2506235124269526 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.90762258 +# PT2 -0.72427607 0.00000000 +# rPT2 -0.57997907 0.00000000 +# +# E+PT2 -263.63189865 0.00000000 +# E+rPT2 -263.48760165 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.781998189506315E-002 + E = -262.907622578191 + Variance = 2.30900418313552 +/- 0.000000000000000E+000 + PT norm = 0.498795460901981 +/- 0.000000000000000E+000 + PT2 = -0.724276073406925 +/- 0.000000000000000E+000 + rPT2 = -0.579979071499656 +/- 0.000000000000000E+000 + E+PT2 = -263.631898651598 +/- 0.000000000000000E+000 + E+rPT2 = -263.487601649691 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.54090668250 + Vee = 297.543787797768 + Vecp = 0.000000000000000E+000 + T = 262.837956086093 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6109 -263.62748247 + -0.6352 -263.62808395 + -0.6551 -263.62371631 + -0.6697 -263.62632130 + -0.6832 -263.63407700 + -0.6939 -263.64783312 + -0.7063 -263.66560602 + =========== =================== + +* Number of unique alpha determinants 329 +* Number of unique beta determinants 328 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.767479 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.298438 s ] [ CPU TIME: 3204.647935 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.317371 s ] [ CPU TIME: 3207.054952 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.329300 s ] [ CPU TIME: 3208.570310 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.333441 s ] [ CPU TIME: 3209.096322 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.450469 s ] [ CPU TIME: 3223.958331 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.767502 GB ] [ VIRT MEM : 12.964882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.450713 s ] [ CPU TIME: 3223.990223 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3663368523120880E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9076225782 0.027820 0.228E-01 + 1 -262.9563224092 0.038274 0.226E-03 + 2 -262.9567336547 0.039136 0.443E-05 + 3 -262.9567417636 0.039080 0.102E-06 + 4 -262.9567419368 0.039068 0.261E-08 + 5 -262.9567419413 0.039068 0.801E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.768715 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.465032 s ] [ CPU TIME: 3225.817673 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.768715 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.465295 s ] [ CPU TIME: 3225.853015 s ] <<<<< .. + +* Energy of state 1 -262.9567419413316 +* S^2 of state 1 0.3906796478932550E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.022873 s ] [ CPU TIME: 3378.243893 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.028501 s ] [ CPU TIME: 3378.340693 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9567419413316 + +.. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.030335 s ] [ CPU TIME: 3378.576229 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + +.. >>>>> [ RES MEM : 1.768925 GB ] [ VIRT MEM : 12.965939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.035025 s ] [ CPU TIME: 3379.174370 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3493682891130447E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.611844 0.593E-03 2.187444 0.276E-02 0.213599 0.174E-03 1.5569 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.213688434337668 + ------- + +.. >>>>> [ RES MEM : 1.793663 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.079667 s ] [ CPU TIME: 3624.214793 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.793663 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.084454 s ] [ CPU TIME: 3624.827369 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3104771034966383 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.95674194 +# PT2 -0.65522716 0.00023081 +# rPT2 -0.53986438 0.00019017 +# +# E+PT2 -263.61196910 0.00023081 +# E+rPT2 -263.49660632 0.00019017 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.906796478932550E-002 + E = -262.956741941332 + Variance = 2.18678611859291 +/- 7.241717072624102E-004 + PT norm = 0.462264463632744 +/- 1.033008743005191E-004 + PT2 = -0.655227156996414 +/- 2.308094388380508E-004 + rPT2 = -0.539864382372551 +/- 1.901719026959399E-004 + E+PT2 = -263.611969098328 +/- 2.308094388380508E-004 + E+rPT2 = -263.496606323704 +/- 1.901719026959399E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.52777530813 + Vee = 297.459233056390 + Vecp = 0.000000000000000E+000 + T = 262.860260089962 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5800 -263.61779143 + -0.6109 -263.62161571 + -0.6352 -263.62357552 + -0.6551 -263.62226341 + -0.6697 -263.62398192 + -0.6832 -263.62891606 + -0.6939 -263.63800164 + =========== =================== + +* Number of unique alpha determinants 563 +* Number of unique beta determinants 564 + +.. >>>>> [ RES MEM : 1.794075 GB ] [ VIRT MEM : 12.962875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.669407 s ] [ CPU TIME: 3749.448875 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6689775735139847E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -262.9567419413 0.039068 0.251E-01 + 1 -263.0151027537 0.048062 0.402E-03 + 2 -263.0156313532 0.047534 0.696E-05 + 3 -263.0156433858 0.047569 0.175E-06 + 4 -263.0156437048 0.047561 0.470E-08 + 5 -263.0156437137 0.047561 0.110E-09 + 6 -263.0156437139 0.047561 0.249E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.795654 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.690550 s ] [ CPU TIME: 3752.152943 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.795654 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.690806 s ] [ CPU TIME: 3752.188171 s ] <<<<< .. + +* Energy of state 1 -263.0156437138642 +* S^2 of state 1 0.4756069326161941E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.795868 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.884069 s ] [ CPU TIME: 3848.303658 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.795868 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.887895 s ] [ CPU TIME: 3848.788577 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0156437138642 + +.. >>>>> [ RES MEM : 1.795872 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.889846 s ] [ CPU TIME: 3849.039980 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + +.. >>>>> [ RES MEM : 1.795872 GB ] [ VIRT MEM : 12.964100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.892885 s ] [ CPU TIME: 3849.428151 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5949099808931350E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.591746 0.100E-02 2.029640 0.394E-02 0.177073 0.261E-03 2.4791 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.176934135837308 + ------- + +.. >>>>> [ RES MEM : 1.851288 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.956795 s ] [ CPU TIME: 4215.103582 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.851288 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.959986 s ] [ CPU TIME: 4215.513402 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3816216752911146 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.01564371 +# PT2 -0.57592677 0.00026660 +# rPT2 -0.48934494 0.00022652 +# +# E+PT2 -263.59157048 0.00026660 +# E+rPT2 -263.50498865 0.00022652 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.756069326161941E-002 + E = -263.015643713864 + Variance = 2.03089896491805 +/- 9.254259305350081E-004 + PT norm = 0.420635395369087 +/- 1.014428078799185E-004 + PT2 = -0.575926765270400 +/- 2.665991219214144E-004 + rPT2 = -0.489344941006973 +/- 2.265200012503226E-004 + E+PT2 = -263.591570479135 +/- 2.665991219214144E-004 + E+rPT2 = -263.504988654871 +/- 2.265200012503226E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51450303274 + Vee = 297.362604072753 + Vecp = 0.000000000000000E+000 + T = 262.884715025681 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5399 -263.58618218 + -0.5800 -263.59870926 + -0.6109 -263.60585401 + -0.6352 -263.61017780 + -0.6551 -263.61166196 + -0.6697 -263.61403091 + -0.6832 -263.61810616 + =========== =================== + +* Number of unique alpha determinants 992 +* Number of unique beta determinants 989 + +.. >>>>> [ RES MEM : 1.851799 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.134379 s ] [ CPU TIME: 4343.401690 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1252213492989540E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0156437139 0.047561 0.264E-01 + 1 -263.0818503322 0.045955 0.604E-03 + 2 -263.0825391161 0.045397 0.111E-04 + 3 -263.0825596224 0.045233 0.334E-06 + 4 -263.0825602441 0.045208 0.973E-08 + 5 -263.0825602627 0.045208 0.229E-09 + 6 -263.0825602631 0.045208 0.552E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.855972 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.168788 s ] [ CPU TIME: 4347.803973 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.855972 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.169028 s ] [ CPU TIME: 4347.836691 s ] <<<<< .. + +* Energy of state 1 -263.0825602631404 +* S^2 of state 1 0.4520807705084549E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.856033 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.905650 s ] [ CPU TIME: 4511.331504 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.856155 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.911396 s ] [ CPU TIME: 4511.706094 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0825602631404 + +.. >>>>> [ RES MEM : 1.856346 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.914464 s ] [ CPU TIME: 4512.099345 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + +.. >>>>> [ RES MEM : 1.856346 GB ] [ VIRT MEM : 13.011036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.915734 s ] [ CPU TIME: 4512.261693 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1085987702012062 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.576634 0.556E-03 1.855470 0.138E-02 0.141795 0.191E-03 4.7424 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.141900182701556 + ------- + +.. >>>>> [ RES MEM : 1.954472 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.149487 s ] [ CPU TIME: 5179.083344 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 99 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.954472 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.150797 s ] [ CPU TIME: 5179.253318 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4599442759680845 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.08256026 +# PT2 -0.49462828 0.00019707 +# rPT2 -0.43316245 0.00017258 +# +# E+PT2 -263.57718854 0.00019707 +# E+rPT2 -263.51572271 0.00017258 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.520807705084549E-002 + E = -263.082560263140 + Variance = 1.85867500569225 +/- 1.098465954779338E-003 + PT norm = 0.376696406541867 +/- 6.423475861392632E-005 + PT2 = -0.494628276710223 +/- 1.970677572727553E-004 + rPT2 = -0.433162446423304 +/- 1.725787947651642E-004 + E+PT2 = -263.577188539851 +/- 1.970677572727553E-004 + E+rPT2 = -263.515722709564 +/- 1.725787947651642E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51134416570 + Vee = 297.263066862361 + Vecp = 0.000000000000000E+000 + T = 262.914176819753 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4893 -263.59848139 + -0.5399 -263.59321185 + -0.5800 -263.59742164 + -0.6109 -263.60160728 + -0.6352 -263.60479930 + -0.6551 -263.60638782 + -0.6697 -263.60839704 + =========== =================== + +* Number of unique alpha determinants 1778 +* Number of unique beta determinants 1776 + +.. >>>>> [ RES MEM : 1.955563 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.144454 s ] [ CPU TIME: 5267.775062 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2381942793726921E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.0825602631 0.045208 0.260E-01 + 1 -263.1540946210 0.042073 0.716E-03 + 2 -263.1548958167 0.041451 0.155E-04 + 3 -263.1549229923 0.041400 0.332E-06 + 4 -263.1549236698 0.041384 0.839E-08 + 5 -263.1549236872 0.041382 0.243E-09 + 6 -263.1549236877 0.041381 0.770E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.964035 GB ] [ VIRT MEM : 13.114807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.207857 s ] [ CPU TIME: 5275.885549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.961586 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.208532 s ] [ CPU TIME: 5275.976052 s ] <<<<< .. + +* Energy of state 1 -263.1549236876854 +* S^2 of state 1 0.4138139793866336E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.961594 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.757038 s ] [ CPU TIME: 5426.266541 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.961594 GB ] [ VIRT MEM : 13.109913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.761164 s ] [ CPU TIME: 5426.794203 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.1549236876854 + +.. >>>>> [ RES MEM : 1.957741 GB ] [ VIRT MEM : 13.108753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.765586 s ] [ CPU TIME: 5427.360486 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.954044 GB ] [ VIRT MEM : 13.105019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.767238 s ] [ CPU TIME: 5427.571898 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10656 +* Number of fragmented tasks 416 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068796485662460 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.569404 0.113E-02 1.675973 0.539E-02 0.110137 0.271E-03 4.5473 + 17 -263.568066 0.502E-03 1.667552 0.265E-02 0.109916 0.109E-03 5.7635 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.109877485531272 + ------- + +.. >>>>> [ RES MEM : 2.187065 GB ] [ VIRT MEM : 13.332077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.067518 s ] [ CPU TIME: 6230.507789 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.187065 GB ] [ VIRT MEM : 13.332077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.068867 s ] [ CPU TIME: 6230.681751 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5424954460862939 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.15492369 +# PT2 -0.41302814 0.00048696 +# rPT2 -0.37213850 0.00043875 +# +# E+PT2 -263.56795183 0.00048696 +# E+rPT2 -263.52706219 0.00043875 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.138139793866336E-002 + E = -263.154923687685 + Variance = 1.66743081983140 +/- 2.496728749078267E-003 + PT norm = 0.331477730068359 +/- 1.660812070702453E-004 + PT2 = -0.413028141926054 +/- 4.869618442504004E-004 + rPT2 = -0.372138499348284 +/- 4.387527908247490E-004 + E+PT2 = -263.567951829611 +/- 4.869618442504004E-004 + E+rPT2 = -263.527062187034 +/- 4.387527908247490E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51503691778 + Vee = 297.160079452672 + Vecp = 0.000000000000000E+000 + T = 262.948493556978 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4332 -263.59621301 + -0.4893 -263.59718271 + -0.5399 -263.59489143 + -0.5800 -263.59688310 + -0.6109 -263.59947401 + -0.6352 -263.60173142 + -0.6551 -263.60306311 + =========== =================== + +* Number of unique alpha determinants 3206 +* Number of unique beta determinants 3208 + +.. >>>>> [ RES MEM : 2.189510 GB ] [ VIRT MEM : 13.328167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.738677 s ] [ CPU TIME: 6315.767736 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4566866531968117E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1549236877 0.041381 0.240E-01 + 1 -263.2280064571 0.033770 0.349E-03 + 2 -263.2286848141 0.033550 0.821E-05 + 3 -263.2287025208 0.033470 0.274E-06 + 4 -263.2287031059 0.033456 0.914E-08 + 5 -263.2287031264 0.033455 0.307E-09 + 6 -263.2287031271 0.033455 0.986E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.204140 GB ] [ VIRT MEM : 13.354553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.871318 s ] [ CPU TIME: 6332.740981 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.201744 GB ] [ VIRT MEM : 13.349659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.872039 s ] [ CPU TIME: 6332.836737 s ] <<<<< .. + +* Energy of state 1 -263.2287031270578 +* S^2 of state 1 0.3345496082762939E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.201347 GB ] [ VIRT MEM : 13.353569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.078379 s ] [ CPU TIME: 6483.258965 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.201488 GB ] [ VIRT MEM : 13.353569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.088090 s ] [ CPU TIME: 6484.347843 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.2287031270578 + +.. >>>>> [ RES MEM : 2.205013 GB ] [ VIRT MEM : 13.355858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.093487 s ] [ CPU TIME: 6485.038916 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.201347 GB ] [ VIRT MEM : 13.352123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.095138 s ] [ CPU TIME: 6485.250925 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21578 +* Number of fragmented tasks 549 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.566533 0.961E-03 1.474713 0.276E-02 0.082746 0.432E-03 5.7182 + 14 -263.565062 0.590E-03 1.467847 0.374E-02 0.082431 0.137E-03 6.8021 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.244168856144013E-002 + ------- + +.. >>>>> [ RES MEM : 2.640888 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.858098 s ] [ CPU TIME: 7475.919118 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.640888 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.859949 s ] [ CPU TIME: 7476.158242 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6237083040388403 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.22870313 +# PT2 -0.33635453 0.00052114 +# rPT2 -0.31073686 0.00048144 +# +# E+PT2 -263.56505766 0.00052114 +# E+rPT2 -263.53943999 0.00048144 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.345496082762939E-002 + E = -263.228703127058 + Variance = 1.46748982942014 +/- 3.268375969292046E-003 + PT norm = 0.287126607198706 +/- 1.984563709300989E-004 + PT2 = -0.336354534216043 +/- 5.211359759261731E-004 + rPT2 = -0.310736862567679 +/- 4.814448495777730E-004 + E+PT2 = -263.565057661274 +/- 5.211359759261731E-004 + E+rPT2 = -263.539439989625 +/- 4.814448495777730E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.51241575145 + Vee = 297.050357711379 + Vecp = 0.000000000000000E+000 + T = 262.981814692567 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3721 -263.60208066 + -0.4332 -263.59948062 + -0.4893 -263.59894042 + -0.5399 -263.59718197 + -0.5800 -263.59799288 + -0.6109 -263.59950144 + -0.6352 -263.60098511 + =========== =================== + +* Number of unique alpha determinants 5750 +* Number of unique beta determinants 5746 + +.. >>>>> [ RES MEM : 2.645012 GB ] [ VIRT MEM : 13.797684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.407157 s ] [ CPU TIME: 7625.261692 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8769797906279564E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2287031271 0.033455 0.204E-01 + 1 -263.2975466631 0.023592 0.375E-03 + 2 -263.2983573659 0.023088 0.165E-04 + 3 -263.2983891733 0.023057 0.575E-06 + 4 -263.2983905040 0.023048 0.181E-07 + 5 -263.2983905480 0.023048 0.664E-09 + 6 -263.2983905496 0.023047 0.272E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.673286 GB ] [ VIRT MEM : 13.851406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.741746 s ] [ CPU TIME: 7668.074576 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.658642 GB ] [ VIRT MEM : 13.819172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.744043 s ] [ CPU TIME: 7668.371771 s ] <<<<< .. + +* Energy of state 1 -263.2983905495578 +* S^2 of state 1 0.2304743527541793E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.638863 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.255498 s ] [ CPU TIME: 7835.500861 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.638863 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.264614 s ] [ CPU TIME: 7836.508388 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.2983905495578 + +.. >>>>> [ RES MEM : 2.639858 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.271952 s ] [ CPU TIME: 7837.445660 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.639858 GB ] [ VIRT MEM : 13.798565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.273260 s ] [ CPU TIME: 7837.616292 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 54258 +* Number of fragmented tasks 11147 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.567290 0.125E-02 1.272925 0.970E-02 0.060519 0.353E-03 7.7128 + 14 -263.567487 0.506E-03 1.272320 0.353E-02 0.060644 0.111E-03 9.0021 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.064359857680483E-002 + ------- + +.. >>>>> [ RES MEM : 3.190063 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.989547 s ] [ CPU TIME: 9074.394826 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.190063 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.990886 s ] [ CPU TIME: 9074.567584 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6974046008548884 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.29839055 +# PT2 -0.26909654 0.00050646 +# rPT2 -0.25371062 0.00047750 +# +# E+PT2 -263.56748709 0.00050646 +# E+rPT2 -263.55210117 0.00047750 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.304743527541793E-002 + E = -263.298390549558 + Variance = 1.27232027539966 +/- 3.531545735950376E-003 + PT norm = 0.246259210135996 +/- 2.245559052378924E-004 + PT2 = -0.269096544135150 +/- 5.064567453611595E-004 + rPT2 = -0.253710619190300 +/- 4.774994598003838E-004 + E+PT2 = -263.567487093693 +/- 5.064567453611595E-004 + E+rPT2 = -263.552101168748 +/- 4.774994598003838E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.54068320274 + Vee = 296.972579473094 + Vecp = 0.000000000000000E+000 + T = 263.018172959641 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3107 -263.60843095 + -0.3721 -263.60550210 + -0.4332 -263.60291914 + -0.4893 -263.60172018 + -0.5399 -263.60005157 + -0.5800 -263.60016121 + -0.6109 -263.60094314 + =========== =================== + +* Number of unique alpha determinants 10686 +* Number of unique beta determinants 10690 + +.. >>>>> [ RES MEM : 3.196190 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.186673 s ] [ CPU TIME: 9174.084649 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1710007600486279 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2983905496 0.023047 0.156E-01 + 1 -263.3560497408 0.013916 0.372E-03 + 2 -263.3569185651 0.013692 0.975E-05 + 3 -263.3569459705 0.013658 0.388E-06 + 4 -263.3569470106 0.013656 0.166E-07 + 5 -263.3569470553 0.013657 0.713E-09 + 6 -263.3569470572 0.013657 0.322E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.264339 GB ] [ VIRT MEM : 14.448299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.337624 s ] [ CPU TIME: 9320.843634 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.235031 GB ] [ VIRT MEM : 14.383839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.341627 s ] [ CPU TIME: 9321.358154 s ] <<<<< .. + +* Energy of state 1 -263.3569470572097 +* S^2 of state 1 0.1365694420766969E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.196968 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.576992 s ] [ CPU TIME: 9486.436220 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.197170 GB ] [ VIRT MEM : 14.340866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.594719 s ] [ CPU TIME: 9488.411264 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.3569470572097 + +.. >>>>> [ RES MEM : 3.209457 GB ] [ VIRT MEM : 14.354389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.611207 s ] [ CPU TIME: 9490.521480 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.209457 GB ] [ VIRT MEM : 14.354389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.612913 s ] [ CPU TIME: 9490.739631 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 120076 +* Number of fragmented tasks 16507 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.570169 0.137E-02 1.095969 0.504E-02 0.044061 0.333E-03 8.0485 + 5 -263.568900 0.116E-02 1.084069 0.776E-02 0.043997 0.235E-03 9.4202 + 6 -263.569082 0.972E-03 1.084358 0.603E-02 0.044067 0.220E-03 10.7296 + 7 -263.568971 0.822E-03 1.082074 0.559E-02 0.044123 0.193E-03 12.1928 + 8 -263.568760 0.787E-03 1.081482 0.491E-02 0.044060 0.177E-03 13.7860 + 9 -263.568881 0.702E-03 1.082429 0.442E-02 0.044064 0.156E-03 15.0142 + 11 -263.569071 0.657E-03 1.084591 0.434E-02 0.044069 0.125E-03 16.9535 + 12 -263.569130 0.602E-03 1.084655 0.395E-02 0.044089 0.116E-03 18.1942 + 13 -263.569134 0.608E-03 1.084716 0.381E-02 0.044091 0.106E-03 19.4098 + 14 -263.569662 0.779E-03 1.087894 0.478E-02 0.044184 0.136E-03 20.7719 + 15 -263.570068 0.833E-03 1.089838 0.487E-02 0.044274 0.156E-03 21.9828 + 17 -263.570059 0.732E-03 1.089165 0.430E-02 0.044285 0.140E-03 23.2232 + 18 -263.570015 0.665E-03 1.089362 0.391E-02 0.044256 0.130E-03 24.5901 + 19 -263.570222 0.663E-03 1.089920 0.374E-02 0.044316 0.137E-03 25.8097 + 20 -263.570132 0.635E-03 1.089649 0.356E-02 0.044296 0.132E-03 27.1343 + 22 -263.569927 0.608E-03 1.089044 0.341E-02 0.044232 0.128E-03 28.5247 + 24 -263.570124 0.614E-03 1.089883 0.378E-02 0.044285 0.118E-03 30.1773 + 26 -263.569903 0.594E-03 1.089069 0.358E-02 0.044231 0.116E-03 31.6472 + 27 -263.570083 0.600E-03 1.090199 0.363E-02 0.044262 0.115E-03 33.0094 + 28 -263.570247 0.601E-03 1.090655 0.353E-02 0.044308 0.121E-03 34.4654 + 29 -263.570362 0.591E-03 1.091204 0.345E-02 0.044336 0.120E-03 35.7652 + 31 -263.570186 0.574E-03 1.089840 0.339E-02 0.044322 0.115E-03 37.6544 + 32 -263.570324 0.572E-03 1.090608 0.338E-02 0.044347 0.115E-03 38.8042 + 33 -263.570408 0.561E-03 1.090836 0.328E-02 0.044371 0.114E-03 39.8073 + 34 -263.570318 0.552E-03 1.090078 0.327E-02 0.044363 0.111E-03 40.8999 + 36 -263.570409 0.538E-03 1.089832 0.316E-02 0.044405 0.112E-03 42.7074 + 38 -263.570507 0.521E-03 1.090528 0.306E-02 0.044417 0.108E-03 43.8337 + 40 -263.570545 0.497E-03 1.090932 0.288E-02 0.044421 0.105E-03 45.5894 + 41 -263.570515 0.485E-03 1.090766 0.281E-02 0.044414 0.102E-03 46.7569 + 42 -263.570479 0.475E-03 1.090595 0.275E-02 0.044405 0.100E-03 47.8751 + 43 -263.570465 0.464E-03 1.090546 0.268E-02 0.044404 0.979E-04 49.0335 + 45 -263.570420 0.445E-03 1.090110 0.258E-02 0.044399 0.936E-04 50.2440 + 47 -263.570374 0.397E-03 1.089773 0.230E-02 0.044395 0.860E-04 51.7909 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.439820700893295E-002 + ------- + +.. >>>>> [ RES MEM : 4.204453 GB ] [ VIRT MEM : 15.321819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.459459 s ] [ CPU TIME: 16235.906766 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.204453 GB ] [ VIRT MEM : 15.321819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.461693 s ] [ CPU TIME: 16236.194196 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7589392255295614 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.35694706 +# PT2 -0.21340045 0.00038957 +# rPT2 -0.20432863 0.00037301 +# +# E+PT2 -263.57034751 0.00038957 +# E+rPT2 -263.56127569 0.00037301 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.365694420766969E-002 + E = -263.356947057210 + Variance = 1.08938254741693 +/- 2.281729638571327E-003 + PT norm = 0.210708820434582 +/- 1.997873577427940E-004 + PT2 = -0.213400454754082 +/- 3.895746093369215E-004 + rPT2 = -0.204328629943978 +/- 3.730134796502857E-004 + E+PT2 = -263.570347511964 +/- 3.895746093369215E-004 + E+rPT2 = -263.561275687154 +/- 3.730134796502857E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.55813433351 + Vee = 296.898720107282 + Vecp = 0.000000000000000E+000 + T = 263.050926948572 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2537 -263.59923724 + -0.3107 -263.60363541 + -0.3721 -263.60369833 + -0.4332 -263.60258217 + -0.4893 -263.60186097 + -0.5399 -263.60069223 + -0.5800 -263.60068913 + =========== =================== + +* Number of unique alpha determinants 20887 +* Number of unique beta determinants 20892 + +.. >>>>> [ RES MEM : 4.199219 GB ] [ VIRT MEM : 15.312408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.024559 s ] [ CPU TIME: 16417.596490 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3392964787781239 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3569470572 0.013657 0.101E-01 + 1 -263.3969527022 0.006861 0.304E-03 + 2 -263.3976881412 0.006679 0.959E-05 + 3 -263.3977158743 0.006662 0.548E-06 + 4 -263.3977172870 0.006659 0.314E-07 + 5 -263.3977173714 0.006660 0.160E-08 + 6 -263.3977173761 0.006660 0.895E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.306717 GB ] [ VIRT MEM : 15.507278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.663296 s ] [ CPU TIME: 16627.546526 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.169964 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.677886 s ] [ CPU TIME: 16629.429378 s ] <<<<< .. + +* Energy of state 1 -263.3977173760966 +* S^2 of state 1 0.6659944545906164E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.168407 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.442534 s ] [ CPU TIME: 16803.451066 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.173012 GB ] [ VIRT MEM : 15.292423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.503223 s ] [ CPU TIME: 16809.464036 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.3977173760966 + +.. >>>>> [ RES MEM : 4.190342 GB ] [ VIRT MEM : 15.310928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.544509 s ] [ CPU TIME: 16814.748056 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.190342 GB ] [ VIRT MEM : 15.310928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.547068 s ] [ CPU TIME: 16815.075946 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 241315 +* Number of fragmented tasks 21678 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310341179371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.573808 0.286E-02 0.953228 0.157E-01 0.034455 0.600E-03 8.2000 + 32 -263.573791 0.632E-03 0.955070 0.387E-02 0.034340 0.120E-03 9.2644 + 40 -263.573998 0.530E-03 0.955731 0.329E-02 0.034394 0.988E-04 10.4114 + 45 -263.574389 0.513E-03 0.958083 0.315E-02 0.034461 0.950E-04 11.7725 + 55 -263.574057 0.410E-03 0.956460 0.259E-02 0.034391 0.754E-04 13.1360 + 64 -263.574164 0.362E-03 0.956785 0.233E-02 0.034423 0.646E-04 14.1494 + 75 -263.574011 0.308E-03 0.955504 0.208E-02 0.034406 0.530E-04 15.1688 + 81 -263.573903 0.297E-03 0.955022 0.202E-02 0.034382 0.499E-04 16.1862 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.440640327535251E-002 + ------- + +.. >>>>> [ RES MEM : 5.627419 GB ] [ VIRT MEM : 17.051540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.897485 s ] [ CPU TIME: 18962.758260 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.627419 GB ] [ VIRT MEM : 17.051540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.900177 s ] [ CPU TIME: 18963.102550 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8005126494029304 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39771738 +# PT2 -0.17633376 0.00027369 +# rPT2 -0.17046855 0.00026459 +# +# E+PT2 -263.57405114 0.00027369 +# E+rPT2 -263.56818593 0.00026459 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.659944545906164E-003 + E = -263.397717376097 + Variance = 0.955949474150335 +/- 1.861877440666786E-003 + PT norm = 0.185489631180162 +/- 1.240536529864166E-004 + PT2 = -0.176333759130688 +/- 2.736913592066934E-004 + rPT2 = -0.170468549471797 +/- 2.645878431727364E-004 + E+PT2 = -263.574051135227 +/- 2.736913592066934E-004 + E+rPT2 = -263.568185925568 +/- 2.645878431727364E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.54999847125 + Vee = 296.829738630666 + Vecp = 0.000000000000000E+000 + T = 263.071002244049 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2043 -263.60297552 + -0.2537 -263.60088918 + -0.3107 -263.60300385 + -0.3721 -263.60323737 + -0.4332 -263.60255432 + -0.4893 -263.60203326 + -0.5399 -263.60113799 + =========== =================== + +* Number of unique alpha determinants 40775 +* Number of unique beta determinants 40777 + +.. >>>>> [ RES MEM : 4.099663 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 227.455625 s ] [ CPU TIME: 19140.859206 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6731637194752693 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3977173761 0.006660 0.564E-02 + 1 -263.4208314781 0.003897 0.199E-03 + 2 -263.4213835099 0.003877 0.151E-04 + 3 -263.4214231028 0.003933 0.136E-05 + 4 -263.4214266080 0.003940 0.104E-06 + 5 -263.4214268861 0.003943 0.863E-08 + 6 -263.4214269089 0.003945 0.730E-09 + 7 -263.4214269108 0.003945 0.588E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.386623 GB ] [ VIRT MEM : 15.648556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.104452 s ] [ CPU TIME: 19608.542218 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.098503 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 231.132687 s ] [ CPU TIME: 19612.183412 s ] <<<<< .. + +* Energy of state 1 -263.4214269108243 +* S^2 of state 1 0.3944966612803850E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.094543 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.263773 s ] [ CPU TIME: 19779.532375 s ] <<<<< .. + +* Number of generators 327675 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.094543 GB ] [ VIRT MEM : 15.218857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.341838 s ] [ CPU TIME: 19789.522524 s ] <<<<< .. + +* Number of selectors 327675 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4214269108243 + +.. >>>>> [ RES MEM : 4.133587 GB ] [ VIRT MEM : 15.259880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.408400 s ] [ CPU TIME: 19798.042534 s ] <<<<< .. + +* Number of generators 327675 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.133625 GB ] [ VIRT MEM : 15.259880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.413219 s ] [ CPU TIME: 19798.658719 s ] <<<<< .. + +* Number of selectors 327675 +* pt2_n_tasks_max 33 +* Number of tasks 456107 +* Number of fragmented tasks 25164 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236240632832 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.576729 0.155E-02 0.880221 0.158E-01 0.028847 0.120E-03 7.2556 + 9 -263.576992 0.675E-03 0.880087 0.538E-02 0.028970 0.129E-03 8.7223 + 11 -263.577752 0.784E-03 0.883229 0.513E-02 0.029138 0.157E-03 12.2719 + 19 -263.578667 0.692E-03 0.888163 0.462E-02 0.029313 0.120E-03 13.4062 + 22 -263.578434 0.709E-03 0.887332 0.455E-02 0.029261 0.128E-03 14.8203 + 24 -263.578290 0.656E-03 0.885808 0.444E-02 0.029255 0.124E-03 15.9435 + 28 -263.578632 0.649E-03 0.887642 0.405E-02 0.029316 0.127E-03 18.3260 + 32 -263.578107 0.651E-03 0.884820 0.407E-02 0.029209 0.125E-03 19.3836 + 34 -263.578274 0.635E-03 0.885677 0.393E-02 0.029244 0.122E-03 22.4103 + 41 -263.578148 0.551E-03 0.884363 0.352E-02 0.029244 0.101E-03 23.5266 + 47 -263.577891 0.516E-03 0.883012 0.319E-02 0.029195 0.971E-04 24.8248 + 50 -263.577918 0.478E-03 0.883314 0.296E-02 0.029193 0.904E-04 26.1271 + 55 -263.577763 0.479E-03 0.882369 0.297E-02 0.029165 0.887E-04 27.2149 + 59 -263.577808 0.448E-03 0.882923 0.280E-02 0.029166 0.820E-04 28.7103 + 68 -263.577807 0.395E-03 0.882996 0.248E-02 0.029164 0.737E-04 30.0504 + 75 -263.577863 0.370E-03 0.883499 0.233E-02 0.029166 0.684E-04 31.2074 + 79 -263.577873 0.352E-03 0.883822 0.222E-02 0.029159 0.657E-04 32.5367 + 84 -263.577836 0.320E-03 0.883641 0.203E-02 0.029152 0.592E-04 33.8522 + 91 -263.577758 0.292E-03 0.882946 0.190E-02 0.029145 0.532E-04 34.9618 + 94 -263.577753 0.283E-03 0.883111 0.185E-02 0.029140 0.514E-04 36.4167 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.912095926301358E-002 + ------- + +.. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 15.590340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.108055 s ] [ CPU TIME: 24598.674965 s ] <<<<< .. + +* Number of generators 327675 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.443657 GB ] [ VIRT MEM : 15.590340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.132909 s ] [ CPU TIME: 24601.853157 s ] <<<<< .. + +* Number of selectors 327675 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8234049345313342 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42142691 +# PT2 -0.15621625 0.00027219 +# rPT2 -0.15179581 0.00026449 +# +# E+PT2 -263.57764316 0.00027219 +# E+rPT2 -263.57322272 0.00026449 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.944966612803850E-003 + E = -263.421426910824 + Variance = 0.882440609689046 +/- 1.787796221733847E-003 + PT norm = 0.170648642722448 +/- 1.437037932049372E-004 + PT2 = -0.156216245435294 +/- 2.721926164451818E-004 + rPT2 = -0.151795805953816 +/- 2.644904022167693E-004 + E+PT2 = -263.577643156260 +/- 2.721926164451818E-004 + E+rPT2 = -263.573222716778 +/- 2.644904022167693E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.54985353001 + Vee = 296.782831325839 + Vecp = 0.000000000000000E+000 + T = 263.094055072908 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1705 -263.61416816 + -0.2043 -263.60698564 + -0.2537 -263.60351074 + -0.3107 -263.60416675 + -0.3721 -263.60403652 + -0.4332 -263.60333736 + -0.4893 -263.60280042 + =========== =================== + +* Number of unique alpha determinants 72507 +* Number of unique beta determinants 72518 + +.. >>>>> [ RES MEM : 4.603081 GB ] [ VIRT MEM : 15.772701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.082776 s ] [ CPU TIME: 24917.546416 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.298754509538412 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4214269108 0.003945 0.342E-02 + 1 -263.4355886707 0.003731 0.210E-03 + 2 -263.4360459846 0.003795 0.265E-04 + 3 -263.4361107490 0.003899 0.406E-05 + 4 -263.4361201899 0.003926 0.437E-06 + 5 -263.4361212085 0.003934 0.389E-07 + 6 -263.4361213200 0.003937 0.407E-08 + 7 -263.4361213307 0.003937 0.437E-09 + 8 -263.4361213318 0.003937 0.400E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.792213 GB ] [ VIRT MEM : 16.186798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.751916 s ] [ CPU TIME: 26144.815323 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.186710 GB ] [ VIRT MEM : 15.327412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.802039 s ] [ CPU TIME: 26151.231631 s ] <<<<< .. + +* Energy of state 1 -263.4361213318078 +* S^2 of state 1 0.3936981592587249E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.189114 GB ] [ VIRT MEM : 15.327412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 291.670798 s ] [ CPU TIME: 26291.732139 s ] <<<<< .. + +* Number of generators 655354 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.823902 GB ] [ VIRT MEM : 14.944126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 291.933700 s ] [ CPU TIME: 26325.382639 s ] <<<<< .. + +* Number of selectors 655354 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4361213318078 + +.. >>>>> [ RES MEM : 3.691296 GB ] [ VIRT MEM : 14.814774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 292.227474 s ] [ CPU TIME: 26362.982171 s ] <<<<< .. + +* Number of generators 655354 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.691547 GB ] [ VIRT MEM : 14.814774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 292.236495 s ] [ CPU TIME: 26364.137257 s ] <<<<< .. + +* Number of selectors 655354 +* pt2_n_tasks_max 66 +* Number of tasks 905049 +* Number of fragmented tasks 27443 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615466795862 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.578844 0.379E-02 0.836449 0.287E-01 0.025506 0.432E-03 11.6958 + 4 -263.579841 0.277E-02 0.842496 0.204E-01 0.025679 0.346E-03 14.4759 + 5 -263.581245 0.258E-02 0.851707 0.185E-01 0.025891 0.344E-03 16.1841 + 6 -263.582015 0.226E-02 0.854995 0.153E-01 0.026068 0.347E-03 18.4639 + 7 -263.580918 0.221E-02 0.847504 0.150E-01 0.025907 0.335E-03 20.7505 + 8 -263.581352 0.198E-02 0.849765 0.132E-01 0.025987 0.311E-03 23.3384 + 9 -263.580872 0.181E-02 0.846613 0.120E-01 0.025921 0.281E-03 28.2964 + 12 -263.581376 0.149E-02 0.850632 0.106E-01 0.025987 0.219E-03 30.2693 + 13 -263.581448 0.137E-02 0.851820 0.978E-02 0.025988 0.201E-03 32.3684 + 14 -263.581114 0.131E-02 0.849248 0.941E-02 0.025946 0.191E-03 35.7675 + 17 -263.580948 0.109E-02 0.847077 0.779E-02 0.025952 0.161E-03 38.1860 + 19 -263.580769 0.105E-02 0.845329 0.710E-02 0.025933 0.173E-03 43.4872 + 20 -263.580999 0.102E-02 0.846903 0.692E-02 0.025970 0.168E-03 44.6001 + 21 -263.580745 0.100E-02 0.845512 0.672E-02 0.025919 0.168E-03 45.9742 + 22 -263.580779 0.955E-03 0.846431 0.647E-02 0.025905 0.160E-03 47.0275 + 23 -263.580877 0.918E-03 0.846624 0.618E-02 0.025933 0.156E-03 48.2226 + 24 -263.580678 0.901E-03 0.845256 0.607E-02 0.025906 0.152E-03 51.8528 + 25 -263.580645 0.864E-03 0.845019 0.583E-02 0.025900 0.146E-03 53.1377 + 28 -263.580676 0.839E-03 0.844385 0.554E-02 0.025934 0.143E-03 54.9906 + 29 -263.580802 0.819E-03 0.844976 0.538E-02 0.025960 0.140E-03 56.9045 + 30 -263.580837 0.792E-03 0.845160 0.520E-02 0.025966 0.135E-03 59.4578 + 32 -263.580912 0.761E-03 0.845161 0.499E-02 0.025996 0.132E-03 61.0646 + 33 -263.580870 0.738E-03 0.844693 0.485E-02 0.025994 0.128E-03 63.9343 + 34 -263.580824 0.726E-03 0.843968 0.479E-02 0.026002 0.124E-03 66.1517 + 35 -263.580887 0.708E-03 0.844133 0.465E-02 0.026018 0.122E-03 68.9531 + 39 -263.580922 0.609E-03 0.844710 0.404E-02 0.026010 0.104E-03 71.4043 + 40 -263.580896 0.594E-03 0.844473 0.394E-02 0.026008 0.102E-03 73.0375 + 41 -263.580823 0.584E-03 0.843950 0.388E-02 0.025997 0.999E-04 74.3475 + 42 -263.580853 0.571E-03 0.843742 0.379E-02 0.026013 0.988E-04 75.9690 + 43 -263.580803 0.559E-03 0.843631 0.371E-02 0.026000 0.973E-04 77.9278 + 44 -263.581000 0.569E-03 0.844763 0.373E-02 0.026033 0.985E-04 79.5990 + 45 -263.580986 0.557E-03 0.844575 0.365E-02 0.026031 0.963E-04 80.6674 + 47 -263.580837 0.538E-03 0.843499 0.359E-02 0.026008 0.919E-04 82.5140 + 48 -263.580745 0.535E-03 0.842907 0.356E-02 0.025994 0.911E-04 86.8068 + 52 -263.580855 0.509E-03 0.843318 0.335E-02 0.026022 0.871E-04 88.4723 + 54 -263.580808 0.495E-03 0.843021 0.327E-02 0.026014 0.844E-04 95.3272 + 62 -263.580865 0.453E-03 0.843040 0.298E-02 0.026032 0.805E-04 97.0133 + 63 -263.580812 0.448E-03 0.842811 0.294E-02 0.026021 0.800E-04 99.2075 + 67 -263.580819 0.439E-03 0.842627 0.291E-02 0.026031 0.765E-04 100.2710 + 68 -263.580805 0.432E-03 0.842480 0.287E-02 0.026030 0.754E-04 105.0325 + 73 -263.580750 0.415E-03 0.842346 0.278E-02 0.026018 0.726E-04 106.3909 + 74 -263.580715 0.411E-03 0.842021 0.276E-02 0.026015 0.717E-04 107.7086 + 76 -263.580708 0.400E-03 0.841866 0.269E-02 0.026018 0.699E-04 108.7671 + 78 -263.580760 0.413E-03 0.842063 0.279E-02 0.026030 0.711E-04 111.7167 + 80 -263.580729 0.403E-03 0.841869 0.273E-02 0.026025 0.694E-04 113.2946 + 81 -263.580697 0.399E-03 0.841714 0.270E-02 0.026020 0.688E-04 115.1449 + 86 -263.580739 0.385E-03 0.842229 0.258E-02 0.026018 0.674E-04 118.1251 + 87 -263.580746 0.381E-03 0.842217 0.255E-02 0.026021 0.667E-04 119.1392 + 88 -263.580718 0.377E-03 0.842108 0.252E-02 0.026015 0.662E-04 120.1651 + 92 -263.580645 0.365E-03 0.841392 0.245E-02 0.026011 0.631E-04 124.2473 + 93 -263.580693 0.364E-03 0.841655 0.244E-02 0.026019 0.630E-04 126.8403 + 101 -263.580633 0.347E-03 0.840987 0.233E-02 0.026019 0.597E-04 128.2123 + 103 -263.580549 0.345E-03 0.840545 0.231E-02 0.026003 0.597E-04 132.2946 + 106 -263.580618 0.338E-03 0.840676 0.225E-02 0.026024 0.592E-04 133.7632 + 109 -263.580580 0.331E-03 0.840623 0.219E-02 0.026013 0.580E-04 134.7728 + 111 -263.580498 0.330E-03 0.840050 0.219E-02 0.026001 0.575E-04 140.2433 + 117 -263.580677 0.339E-03 0.841075 0.224E-02 0.026032 0.584E-04 142.4678 + 123 -263.580583 0.337E-03 0.840535 0.221E-02 0.026016 0.581E-04 144.4270 + 124 -263.580583 0.334E-03 0.840446 0.219E-02 0.026018 0.577E-04 148.4594 + 128 -263.580580 0.329E-03 0.840181 0.212E-02 0.026025 0.575E-04 149.9264 + 133 -263.580560 0.321E-03 0.839826 0.206E-02 0.026030 0.565E-04 151.3057 + 135 -263.580530 0.317E-03 0.839580 0.204E-02 0.026026 0.558E-04 152.7008 + 137 -263.580446 0.300E-03 0.838941 0.196E-02 0.026015 0.526E-04 154.0597 + 138 -263.580439 0.298E-03 0.838905 0.194E-02 0.026014 0.522E-04 155.5594 + 139 -263.580433 0.296E-03 0.838888 0.193E-02 0.026012 0.519E-04 157.2491 + 143 -263.580455 0.288E-03 0.838957 0.188E-02 0.026018 0.506E-04 159.3180 + 144 -263.580393 0.293E-03 0.838576 0.191E-02 0.026007 0.514E-04 160.7454 + 148 -263.580413 0.276E-03 0.838710 0.181E-02 0.026010 0.476E-04 161.7711 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.600297819077150E-002 + ------- + +.. >>>>> [ RES MEM : 3.353039 GB ] [ VIRT MEM : 14.519169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 458.509691 s ] [ CPU TIME: 47241.038302 s ] <<<<< .. + +* Number of generators 655354 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.343266 GB ] [ VIRT MEM : 14.499863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 458.533778 s ] [ CPU TIME: 47244.121106 s ] <<<<< .. + +* Number of selectors 655354 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8371035595843350 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43612133 +# PT2 -0.14424473 0.00027100 +# rPT2 -0.14058900 0.00026413 +# +# E+PT2 -263.58036606 0.00027100 +# E+rPT2 -263.57671033 0.00026413 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.936981592587249E-003 + E = -263.436121331808 + Variance = 0.838390652891680 +/- 1.777637880778996E-003 + PT norm = 0.161254389679077 +/- 1.447658077267358E-004 + PT2 = -0.144244732717359 +/- 2.709950638526461E-004 + rPT2 = -0.140589000016078 +/- 2.641269758597701E-004 + E+PT2 = -263.580366064525 +/- 2.709950638526461E-004 + E+rPT2 = -263.576710331824 +/- 2.641269758597701E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.55615377336 + Vee = 296.750077888477 + Vecp = 0.000000000000000E+000 + T = 263.118414332630 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1518 -263.62046234 + -0.1705 -263.61647780 + -0.2043 -263.60974726 + -0.2537 -263.60570386 + -0.3107 -263.60552314 + -0.3721 -263.60508313 + -0.4332 -263.60430288 + =========== =================== + +* Number of unique alpha determinants 118464 +* Number of unique beta determinants 118486 + +.. >>>>> [ RES MEM : 3.304390 GB ] [ VIRT MEM : 14.481979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.950038 s ] [ CPU TIME: 47791.716739 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.458006259053946 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4361213318 0.003937 0.259E-02 + 1 -263.4473525862 0.004393 0.205E-03 + 2 -263.4476843471 0.004460 0.226E-04 + 3 -263.4477524651 0.004592 0.472E-05 + 4 -263.4477648068 0.004632 0.743E-06 + 5 -263.4477667205 0.004642 0.915E-07 + 6 -263.4477669760 0.004649 0.108E-07 + 7 -263.4477670065 0.004652 0.144E-08 + 8 -263.4477670104 0.004653 0.183E-09 + 9 -263.4477670109 0.004654 0.215E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.876614 GB ] [ VIRT MEM : 16.520649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.470679 s ] [ CPU TIME: 50646.930128 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.607048 GB ] [ VIRT MEM : 14.801888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.576684 s ] [ CPU TIME: 50660.497744 s ] <<<<< .. + +* Energy of state 1 -263.4477670109108 +* S^2 of state 1 0.4653640588746425E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.407322 GB ] [ VIRT MEM : 14.587025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 495.543057 s ] [ CPU TIME: 50790.013944 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.298477 GB ] [ VIRT MEM : 14.456051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.049391 s ] [ CPU TIME: 50854.822101 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4477670109108 + +.. >>>>> [ RES MEM : 3.498268 GB ] [ VIRT MEM : 14.682121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.458676 s ] [ CPU TIME: 50907.206983 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.507835 GB ] [ VIRT MEM : 14.692867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 496.477970 s ] [ CPU TIME: 50909.674159 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1722168 +* Number of fragmented tasks 29287 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199172981083 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.582210 0.169E-02 0.797306 0.140E-01 0.023616 0.267E-03 46.8705 + 4 -263.581466 0.141E-02 0.791173 0.114E-01 0.023557 0.197E-03 58.1233 + 5 -263.581358 0.107E-02 0.792012 0.868E-02 0.023486 0.167E-03 66.6775 + 6 -263.581096 0.908E-03 0.791938 0.699E-02 0.023401 0.162E-03 78.7352 + 7 -263.581659 0.961E-03 0.797262 0.807E-02 0.023461 0.150E-03 87.8918 + 8 -263.581842 0.852E-03 0.797788 0.696E-02 0.023504 0.144E-03 98.8715 + 9 -263.582213 0.849E-03 0.799831 0.652E-02 0.023584 0.149E-03 110.0035 + 10 -263.582303 0.762E-03 0.799035 0.586E-02 0.023637 0.144E-03 114.1797 + 11 -263.582380 0.692E-03 0.799882 0.536E-02 0.023643 0.130E-03 118.0960 + 12 -263.582491 0.640E-03 0.801392 0.512E-02 0.023636 0.118E-03 127.0583 + 13 -263.582282 0.599E-03 0.799795 0.480E-02 0.023609 0.107E-03 133.0858 + 14 -263.582143 0.572E-03 0.798265 0.470E-02 0.023604 0.990E-04 143.0142 + 15 -263.582580 0.694E-03 0.801595 0.553E-02 0.023659 0.108E-03 151.4449 + 17 -263.583229 0.787E-03 0.805602 0.563E-02 0.023772 0.133E-03 156.0170 + 18 -263.583193 0.743E-03 0.805560 0.530E-02 0.023757 0.126E-03 163.6558 + 19 -263.583195 0.702E-03 0.805323 0.501E-02 0.023765 0.119E-03 176.9640 + 20 -263.583127 0.669E-03 0.804586 0.481E-02 0.023761 0.113E-03 185.4146 + 21 -263.583527 0.754E-03 0.806968 0.517E-02 0.023829 0.128E-03 186.7708 + 22 -263.583666 0.725E-03 0.807380 0.490E-02 0.023862 0.125E-03 193.5764 + 23 -263.583741 0.697E-03 0.807881 0.471E-02 0.023873 0.120E-03 196.2400 + 24 -263.583523 0.702E-03 0.806279 0.479E-02 0.023845 0.118E-03 205.7711 + 25 -263.583422 0.681E-03 0.805355 0.469E-02 0.023833 0.114E-03 207.8649 + 27 -263.583282 0.636E-03 0.804032 0.438E-02 0.023827 0.106E-03 217.4213 + 28 -263.583203 0.618E-03 0.803995 0.422E-02 0.023802 0.106E-03 226.4381 + 29 -263.583281 0.601E-03 0.804415 0.409E-02 0.023817 0.103E-03 234.7100 + 30 -263.583315 0.582E-03 0.804547 0.395E-02 0.023827 0.100E-03 245.5102 + 31 -263.583308 0.562E-03 0.804636 0.382E-02 0.023823 0.968E-04 249.0309 + 32 -263.583140 0.570E-03 0.803520 0.387E-02 0.023797 0.972E-04 256.0303 + 33 -263.583172 0.555E-03 0.803798 0.378E-02 0.023800 0.944E-04 259.5975 + 34 -263.583169 0.538E-03 0.804326 0.371E-02 0.023783 0.932E-04 268.9869 + 35 -263.583280 0.534E-03 0.805184 0.370E-02 0.023801 0.923E-04 274.5267 + 36 -263.583266 0.519E-03 0.804985 0.360E-02 0.023803 0.897E-04 279.1813 + 37 -263.583340 0.510E-03 0.805460 0.353E-02 0.023814 0.879E-04 283.4708 + 38 -263.583233 0.498E-03 0.804592 0.346E-02 0.023803 0.850E-04 285.5612 + 39 -263.583152 0.492E-03 0.803897 0.344E-02 0.023796 0.830E-04 289.2064 + 40 -263.583086 0.484E-03 0.803590 0.337E-02 0.023781 0.824E-04 293.7841 + 41 -263.582988 0.482E-03 0.803132 0.332E-02 0.023761 0.828E-04 302.3035 + 42 -263.582852 0.490E-03 0.802435 0.331E-02 0.023733 0.855E-04 309.5050 + 43 -263.582902 0.481E-03 0.802822 0.326E-02 0.023739 0.837E-04 319.8726 + 44 -263.582842 0.468E-03 0.802694 0.316E-02 0.023721 0.822E-04 322.8785 + 45 -263.582677 0.487E-03 0.801604 0.328E-02 0.023696 0.843E-04 324.9717 + 47 -263.582474 0.483E-03 0.800316 0.325E-02 0.023663 0.839E-04 334.7570 + 48 -263.582325 0.496E-03 0.799298 0.334E-02 0.023641 0.850E-04 340.0033 + 49 -263.582229 0.495E-03 0.798906 0.329E-02 0.023620 0.858E-04 341.8282 + 50 -263.582154 0.491E-03 0.798291 0.329E-02 0.023613 0.843E-04 347.4084 + 51 -263.582039 0.495E-03 0.797438 0.333E-02 0.023598 0.840E-04 351.7325 + 52 -263.582027 0.492E-03 0.797583 0.330E-02 0.023589 0.835E-04 355.5283 + 53 -263.582214 0.517E-03 0.798707 0.343E-02 0.023620 0.877E-04 356.7538 + 54 -263.582333 0.522E-03 0.799462 0.345E-02 0.023639 0.881E-04 360.9798 + 55 -263.582360 0.513E-03 0.799809 0.340E-02 0.023639 0.865E-04 367.3592 + 58 -263.582521 0.510E-03 0.801006 0.339E-02 0.023661 0.859E-04 374.1459 + 59 -263.582452 0.506E-03 0.800822 0.334E-02 0.023643 0.864E-04 376.5420 + 60 -263.582484 0.510E-03 0.800992 0.334E-02 0.023650 0.870E-04 379.1045 + 62 -263.582437 0.494E-03 0.801051 0.323E-02 0.023634 0.849E-04 383.7809 + 63 -263.582432 0.486E-03 0.800889 0.318E-02 0.023637 0.836E-04 390.2453 + 67 -263.582329 0.467E-03 0.800236 0.307E-02 0.023620 0.802E-04 392.4794 + 68 -263.582399 0.466E-03 0.800591 0.304E-02 0.023634 0.801E-04 397.8179 + 69 -263.582357 0.461E-03 0.800270 0.302E-02 0.023629 0.791E-04 399.9672 + 70 -263.582446 0.461E-03 0.801245 0.308E-02 0.023631 0.776E-04 401.5993 + 71 -263.582420 0.455E-03 0.801239 0.303E-02 0.023622 0.771E-04 408.3189 + 73 -263.582348 0.445E-03 0.800847 0.297E-02 0.023610 0.756E-04 411.3372 + 74 -263.582377 0.440E-03 0.801128 0.294E-02 0.023612 0.746E-04 417.2309 + 75 -263.582467 0.444E-03 0.801439 0.292E-02 0.023633 0.766E-04 420.9350 + 76 -263.582645 0.452E-03 0.802599 0.294E-02 0.023660 0.784E-04 422.6678 + 77 -263.582704 0.450E-03 0.802966 0.292E-02 0.023670 0.780E-04 430.7027 + 80 -263.582563 0.455E-03 0.801933 0.295E-02 0.023650 0.785E-04 438.9057 + 82 -263.582510 0.445E-03 0.801457 0.290E-02 0.023645 0.767E-04 444.9318 + 84 -263.582559 0.438E-03 0.801774 0.286E-02 0.023654 0.754E-04 447.6610 + 86 -263.582570 0.423E-03 0.801940 0.275E-02 0.023651 0.727E-04 453.1554 + 87 -263.582526 0.420E-03 0.801705 0.273E-02 0.023642 0.724E-04 457.2967 + 88 -263.582458 0.421E-03 0.801287 0.273E-02 0.023631 0.725E-04 460.1014 + 89 -263.582419 0.418E-03 0.800933 0.272E-02 0.023626 0.718E-04 461.6905 + 90 -263.582479 0.418E-03 0.801272 0.271E-02 0.023638 0.719E-04 462.8121 + 91 -263.582469 0.413E-03 0.801180 0.269E-02 0.023637 0.711E-04 468.7880 + 92 -263.582453 0.409E-03 0.801090 0.266E-02 0.023634 0.704E-04 470.7781 + 93 -263.582554 0.412E-03 0.801594 0.264E-02 0.023655 0.720E-04 474.0822 + 95 -263.582548 0.414E-03 0.801407 0.265E-02 0.023658 0.721E-04 480.5821 + 97 -263.582576 0.410E-03 0.801431 0.262E-02 0.023667 0.719E-04 486.8953 + 100 -263.582537 0.401E-03 0.801051 0.255E-02 0.023664 0.708E-04 490.2143 + 103 -263.582522 0.393E-03 0.801087 0.249E-02 0.023657 0.698E-04 496.4250 + 104 -263.582557 0.391E-03 0.801317 0.247E-02 0.023663 0.694E-04 502.2049 + 105 -263.582588 0.388E-03 0.801538 0.245E-02 0.023668 0.691E-04 507.0305 + 106 -263.582663 0.392E-03 0.801940 0.246E-02 0.023682 0.699E-04 508.6788 + 109 -263.582749 0.386E-03 0.802325 0.240E-02 0.023699 0.690E-04 514.6935 + 111 -263.582714 0.380E-03 0.802106 0.237E-02 0.023693 0.679E-04 517.4024 + 113 -263.582692 0.373E-03 0.801855 0.233E-02 0.023692 0.668E-04 523.1831 + 114 -263.582734 0.372E-03 0.802097 0.233E-02 0.023699 0.666E-04 524.7191 + 115 -263.582768 0.371E-03 0.802296 0.231E-02 0.023705 0.663E-04 526.9658 + 116 -263.582824 0.372E-03 0.802611 0.232E-02 0.023716 0.665E-04 528.3173 + 117 -263.582792 0.370E-03 0.802413 0.230E-02 0.023710 0.661E-04 530.9742 + 118 -263.582841 0.372E-03 0.802794 0.232E-02 0.023716 0.660E-04 532.0772 + 120 -263.582953 0.382E-03 0.803565 0.238E-02 0.023732 0.673E-04 537.9243 + 122 -263.582941 0.376E-03 0.803408 0.235E-02 0.023731 0.663E-04 539.8175 + 123 -263.582934 0.373E-03 0.803392 0.233E-02 0.023730 0.657E-04 544.5243 + 124 -263.582904 0.371E-03 0.803283 0.231E-02 0.023722 0.656E-04 550.8235 + 125 -263.582910 0.368E-03 0.803281 0.229E-02 0.023724 0.651E-04 555.4738 + 126 -263.582884 0.366E-03 0.803190 0.228E-02 0.023718 0.649E-04 556.5364 + 127 -263.582876 0.364E-03 0.803131 0.226E-02 0.023717 0.643E-04 557.8485 + 128 -263.582919 0.363E-03 0.803388 0.225E-02 0.023724 0.642E-04 560.7193 + 131 -263.582901 0.353E-03 0.803325 0.219E-02 0.023721 0.623E-04 565.4510 + 132 -263.582907 0.350E-03 0.803427 0.218E-02 0.023721 0.618E-04 567.0830 + 134 -263.582860 0.349E-03 0.803128 0.216E-02 0.023713 0.618E-04 568.9503 + 135 -263.582879 0.347E-03 0.803263 0.215E-02 0.023715 0.614E-04 572.8473 + 137 -263.582875 0.343E-03 0.803241 0.213E-02 0.023715 0.607E-04 578.5344 + 138 -263.582913 0.341E-03 0.803437 0.212E-02 0.023723 0.601E-04 582.5287 + 141 -263.582875 0.339E-03 0.803256 0.210E-02 0.023716 0.596E-04 584.9624 + 142 -263.582876 0.336E-03 0.803258 0.208E-02 0.023716 0.592E-04 587.2071 + 143 -263.582876 0.334E-03 0.803196 0.207E-02 0.023717 0.588E-04 589.9660 + 144 -263.582887 0.332E-03 0.803177 0.205E-02 0.023721 0.585E-04 592.4693 + 145 -263.582878 0.329E-03 0.803131 0.204E-02 0.023720 0.582E-04 593.4705 + 146 -263.582860 0.328E-03 0.803066 0.203E-02 0.023715 0.579E-04 596.2478 + 147 -263.582849 0.317E-03 0.802987 0.197E-02 0.023713 0.561E-04 598.3209 + 149 -263.582827 0.313E-03 0.802795 0.195E-02 0.023711 0.554E-04 601.7906 + 151 -263.582786 0.310E-03 0.802577 0.193E-02 0.023703 0.549E-04 603.9012 + 152 -263.582784 0.308E-03 0.802644 0.192E-02 0.023701 0.546E-04 607.7914 + 153 -263.582810 0.307E-03 0.802796 0.191E-02 0.023706 0.545E-04 613.4069 + 154 -263.582788 0.306E-03 0.802674 0.190E-02 0.023701 0.543E-04 614.6548 + 155 -263.582817 0.306E-03 0.802834 0.190E-02 0.023707 0.542E-04 617.1338 + 156 -263.582783 0.306E-03 0.802580 0.190E-02 0.023702 0.541E-04 620.1217 + 158 -263.582759 0.304E-03 0.802352 0.189E-02 0.023700 0.538E-04 623.4107 + 159 -263.582756 0.302E-03 0.802346 0.188E-02 0.023699 0.535E-04 625.6120 + 160 -263.582719 0.302E-03 0.802083 0.188E-02 0.023694 0.534E-04 628.3493 + 162 -263.582747 0.299E-03 0.802160 0.186E-02 0.023701 0.530E-04 631.6011 + 163 -263.582750 0.297E-03 0.802129 0.185E-02 0.023703 0.527E-04 633.7409 + 165 -263.582780 0.295E-03 0.802352 0.184E-02 0.023707 0.522E-04 636.9001 + 167 -263.582721 0.295E-03 0.801991 0.183E-02 0.023697 0.523E-04 640.1131 + 168 -263.582728 0.294E-03 0.801997 0.182E-02 0.023699 0.521E-04 641.6590 + 169 -263.582755 0.293E-03 0.802131 0.182E-02 0.023704 0.521E-04 644.1154 + 170 -263.582735 0.292E-03 0.801986 0.181E-02 0.023701 0.518E-04 647.4821 + 171 -263.582717 0.292E-03 0.801993 0.182E-02 0.023695 0.516E-04 649.8722 + 172 -263.582756 0.293E-03 0.802181 0.182E-02 0.023703 0.520E-04 652.4296 + 174 -263.582803 0.292E-03 0.802429 0.181E-02 0.023712 0.519E-04 654.4274 + 175 -263.582793 0.290E-03 0.802386 0.180E-02 0.023710 0.516E-04 657.9302 + 176 -263.582794 0.289E-03 0.802400 0.179E-02 0.023710 0.513E-04 660.6123 + 177 -263.582793 0.287E-03 0.802414 0.178E-02 0.023709 0.510E-04 661.7841 + 180 -263.582751 0.282E-03 0.801916 0.174E-02 0.023708 0.505E-04 664.6993 + 181 -263.582759 0.281E-03 0.802010 0.173E-02 0.023708 0.502E-04 666.4545 + 182 -263.582745 0.280E-03 0.801890 0.172E-02 0.023707 0.499E-04 669.8545 + 187 -263.582741 0.273E-03 0.801781 0.168E-02 0.023709 0.489E-04 671.1975 + 188 -263.582731 0.272E-03 0.801770 0.167E-02 0.023706 0.487E-04 675.9793 + 190 -263.582676 0.273E-03 0.801243 0.169E-02 0.023702 0.487E-04 677.4136 + 191 -263.582670 0.272E-03 0.801167 0.168E-02 0.023702 0.484E-04 681.5722 + 192 -263.582643 0.272E-03 0.801026 0.168E-02 0.023697 0.484E-04 683.1273 + 193 -263.582673 0.272E-03 0.801210 0.168E-02 0.023702 0.484E-04 685.6571 + 196 -263.582631 0.270E-03 0.800861 0.167E-02 0.023697 0.481E-04 689.9764 + 198 -263.582658 0.268E-03 0.801014 0.166E-02 0.023702 0.478E-04 692.6535 + 199 -263.582664 0.267E-03 0.801055 0.165E-02 0.023703 0.476E-04 695.3955 + 206 -263.582643 0.261E-03 0.800819 0.161E-02 0.023703 0.464E-04 697.2775 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.369504767068112E-002 + ------- + +.. >>>>> [ RES MEM : 4.363686 GB ] [ VIRT MEM : 15.618538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1200.620927 s ] [ CPU TIME: 140218.695005 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.289471 GB ] [ VIRT MEM : 15.519932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1200.662432 s ] [ CPU TIME: 140224.008080 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8478890019018722 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44776701 +# PT2 -0.13482047 0.00025903 +# rPT2 -0.13169984 0.00025304 +# +# E+PT2 -263.58258748 0.00025903 +# E+rPT2 -263.57946685 0.00025304 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.653640588746425E-003 + E = -263.447767010911 + Variance = 0.800413498036629 +/- 1.602984118841922E-003 + PT norm = 0.153931957925186 +/- 1.495593064977598E-004 + PT2 = -0.134820473559245 +/- 2.590322897342108E-004 + rPT2 = -0.131699839582125 +/- 2.530365760033847E-004 + E+PT2 = -263.582587484470 +/- 2.590322897342108E-004 + E+rPT2 = -263.579466850493 +/- 2.530365760033847E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.56261688191 + Vee = 296.722004739519 + Vecp = 0.000000000000000E+000 + T = 263.141304911040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1406 -263.62030682 + -0.1518 -263.62039285 + -0.1705 -263.61762674 + -0.2043 -263.61164480 + -0.2537 -263.60742176 + -0.3107 -263.60672926 + -0.3721 -263.60606880 + =========== =================== + +* Number of unique alpha determinants 189314 +* Number of unique beta determinants 189237 + +.. >>>>> [ RES MEM : 3.641163 GB ] [ VIRT MEM : 15.304611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1208.496589 s ] [ CPU TIME: 141143.818915 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.665715258568525 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4477670109 0.004654 0.232E-02 + 1 -263.4583349527 0.005349 0.136E-03 + 2 -263.4585652031 0.005355 0.154E-04 + 3 -263.4586098797 0.005464 0.347E-05 + 4 -263.4586190356 0.005503 0.676E-06 + 5 -263.4586207538 0.005508 0.109E-06 + 6 -263.4586210425 0.005511 0.172E-07 + 7 -263.4586210928 0.005514 0.350E-08 + 8 -263.4586211022 0.005516 0.576E-09 + 9 -263.4586211039 0.005517 0.935E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.331051 GB ] [ VIRT MEM : 18.878036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1261.160435 s ] [ CPU TIME: 146943.004173 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.713818 GB ] [ VIRT MEM : 15.354584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1261.386782 s ] [ CPU TIME: 146962.347706 s ] <<<<< .. + +* Energy of state 1 -263.4586211039497 +* S^2 of state 1 0.5516798330707407E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.482510 GB ] [ VIRT MEM : 15.118214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1278.523283 s ] [ CPU TIME: 147187.530201 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.607143 GB ] [ VIRT MEM : 15.252666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1279.242805 s ] [ CPU TIME: 147269.109408 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4586211039497 + +.. >>>>> [ RES MEM : 3.996254 GB ] [ VIRT MEM : 15.670479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.139930 s ] [ CPU TIME: 147380.289200 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.015717 GB ] [ VIRT MEM : 15.691967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.179110 s ] [ CPU TIME: 147383.435527 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 +* Number of tasks 3313267 +* Number of fragmented tasks 30594 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359919056296 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.578577 0.334E-02 0.727286 0.213E-01 0.020625 0.560E-03 135.9689 + 4 -263.578914 0.227E-02 0.728790 0.142E-01 0.020685 0.387E-03 173.8207 + 5 -263.579432 0.180E-02 0.731511 0.111E-01 0.020805 0.319E-03 204.3486 + 6 -263.579956 0.156E-02 0.736981 0.106E-01 0.020828 0.262E-03 237.5216 + 7 -263.579987 0.131E-02 0.737249 0.890E-02 0.020821 0.219E-03 266.4809 + 8 -263.580540 0.127E-02 0.739569 0.800E-02 0.020942 0.227E-03 300.2416 + 9 -263.580597 0.111E-02 0.739644 0.702E-02 0.020962 0.201E-03 333.5122 + 10 -263.581242 0.121E-02 0.742179 0.687E-02 0.021108 0.238E-03 342.0278 + 11 -263.581467 0.112E-02 0.744780 0.675E-02 0.021116 0.215E-03 356.2402 + 12 -263.582029 0.117E-02 0.748411 0.718E-02 0.021206 0.216E-03 384.5273 + 13 -263.581613 0.116E-02 0.745616 0.718E-02 0.021138 0.210E-03 403.6067 + 14 -263.581777 0.108E-02 0.746944 0.678E-02 0.021156 0.195E-03 433.8505 + 15 -263.581930 0.102E-02 0.747248 0.645E-02 0.021202 0.182E-03 459.2649 + 17 -263.581374 0.987E-03 0.744022 0.635E-02 0.021102 0.175E-03 475.9353 + 18 -263.581334 0.930E-03 0.743564 0.600E-02 0.021098 0.164E-03 496.2652 + 19 -263.581681 0.947E-03 0.745607 0.604E-02 0.021158 0.167E-03 526.5676 + 20 -263.581703 0.901E-03 0.745742 0.574E-02 0.021164 0.159E-03 553.8605 + 21 -263.581648 0.858E-03 0.745224 0.548E-02 0.021159 0.151E-03 562.0207 + 22 -263.581549 0.824E-03 0.744643 0.526E-02 0.021139 0.146E-03 579.8576 + 23 -263.581723 0.806E-03 0.746213 0.526E-02 0.021154 0.140E-03 587.3750 + 24 -263.581733 0.772E-03 0.746232 0.504E-02 0.021157 0.134E-03 606.5664 + 25 -263.581941 0.762E-03 0.747250 0.494E-02 0.021199 0.133E-03 617.6667 + 26 -263.581692 0.774E-03 0.745989 0.492E-02 0.021150 0.137E-03 622.2179 + 27 -263.581564 0.756E-03 0.745274 0.478E-02 0.021124 0.134E-03 647.7344 + 28 -263.581649 0.733E-03 0.745866 0.465E-02 0.021133 0.129E-03 674.5678 + 29 -263.582175 0.884E-03 0.749321 0.568E-02 0.021214 0.149E-03 702.2114 + 30 -263.582285 0.861E-03 0.749932 0.552E-02 0.021235 0.145E-03 725.7412 + 31 -263.582349 0.835E-03 0.750479 0.536E-02 0.021242 0.141E-03 731.8653 + 32 -263.582565 0.843E-03 0.751659 0.539E-02 0.021282 0.142E-03 761.9540 + 33 -263.582568 0.817E-03 0.751832 0.523E-02 0.021279 0.138E-03 775.8704 + 34 -263.582640 0.795E-03 0.752281 0.509E-02 0.021288 0.134E-03 806.0809 + 35 -263.582645 0.772E-03 0.752359 0.494E-02 0.021287 0.130E-03 812.8308 + 36 -263.582924 0.801E-03 0.753980 0.507E-02 0.021336 0.136E-03 824.0452 + 37 -263.583016 0.773E-03 0.754733 0.491E-02 0.021347 0.131E-03 830.5664 + 38 -263.582856 0.769E-03 0.753688 0.489E-02 0.021324 0.130E-03 840.3572 + 39 -263.582863 0.749E-03 0.754002 0.477E-02 0.021317 0.126E-03 849.3127 + 40 -263.582862 0.730E-03 0.754134 0.465E-02 0.021315 0.123E-03 858.3292 + 41 -263.583010 0.727E-03 0.755377 0.471E-02 0.021333 0.122E-03 880.2917 + 42 -263.583072 0.715E-03 0.755928 0.469E-02 0.021340 0.118E-03 910.3281 + 43 -263.583199 0.709E-03 0.756842 0.467E-02 0.021357 0.117E-03 932.4090 + 44 -263.583162 0.694E-03 0.756521 0.458E-02 0.021355 0.114E-03 938.6603 + 45 -263.583248 0.684E-03 0.757444 0.457E-02 0.021358 0.111E-03 950.3597 + 46 -263.583238 0.673E-03 0.757447 0.450E-02 0.021357 0.109E-03 954.5239 + 47 -263.583259 0.658E-03 0.757628 0.441E-02 0.021358 0.107E-03 974.7743 + 48 -263.583221 0.645E-03 0.757470 0.431E-02 0.021349 0.105E-03 982.5588 + 49 -263.583171 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0.021500 0.437E-04 2206.2982 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.150047358415741E-002 + ------- + +.. >>>>> [ RES MEM : 5.276775 GB ] [ VIRT MEM : 16.675701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3499.577341 s ] [ CPU TIME: 429595.172405 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.276775 GB ] [ VIRT MEM : 16.675701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3499.629524 s ] [ CPU TIME: 429601.850948 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8585218886874544 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45862110 +# PT2 -0.12540483 0.00024684 +# rPT2 -0.12276531 0.00024164 +# +# E+PT2 -263.58402593 0.00024684 +# E+rPT2 -263.58138642 0.00024164 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.516798330707407E-003 + E = -263.458621103950 + Variance = 0.761374577882662 +/- 1.513471461125824E-003 + PT norm = 0.146630397885832 +/- 1.486347355268653E-004 + PT2 = -0.125404825879786 +/- 2.468375449609743E-004 + rPT2 = -0.122765313499832 +/- 2.416421248390526E-004 + E+PT2 = -263.584025929829 +/- 2.468375449609743E-004 + E+rPT2 = -263.581386417449 +/- 2.416421248390526E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.57333600889 + Vee = 296.698308029270 + Vecp = 0.000000000000000E+000 + T = 263.164866655226 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1317 -263.60776233 + -0.1406 -263.61373034 + -0.1518 -263.61663538 + -0.1705 -263.61636332 + -0.2043 -263.61210917 + -0.2537 -263.60829453 + -0.3107 -263.60742169 + =========== =================== + +* Number of unique alpha determinants 303419 +* Number of unique beta determinants 303309 + +.. >>>>> [ RES MEM : 4.850033 GB ] [ VIRT MEM : 16.959141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3519.361674 s ] [ CPU TIME: 431780.291353 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.936519876122475 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4586211039 0.005517 0.225E-02 + 1 -263.4692853421 0.006084 0.208E-03 + 2 -263.4695133259 0.006109 0.133E-04 + 3 -263.4695515878 0.006208 0.207E-05 + 4 -263.4695575295 0.006245 0.424E-06 + 5 -263.4695586799 0.006252 0.812E-07 + 6 -263.4695589076 0.006254 0.139E-07 + 7 -263.4695589473 0.006255 0.234E-08 + 8 -263.4695589539 0.006255 0.403E-09 + 9 -263.4695589551 0.006255 0.726E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.455318 GB ] [ VIRT MEM : 24.387302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3657.008061 s ] [ CPU TIME: 446471.927210 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.220898 GB ] [ VIRT MEM : 17.340412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3657.467399 s ] [ CPU TIME: 446484.799495 s ] <<<<< .. + +* Energy of state 1 -263.4695589550956 +* S^2 of state 1 0.6255072219297874E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.207172 GB ] [ VIRT MEM : 17.340412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3689.501145 s ] [ CPU TIME: 446842.388562 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.310032 GB ] [ VIRT MEM : 17.428249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3691.032175 s ] [ CPU TIME: 446973.894278 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.4695589550956 + +.. >>>>> [ RES MEM : 6.014469 GB ] [ VIRT MEM : 18.189808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3693.112459 s ] [ CPU TIME: 447219.685379 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.016483 GB ] [ VIRT MEM : 18.189808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3693.220156 s ] [ CPU TIME: 447219.792944 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 +* Number of tasks 6358833 +* Number of fragmented tasks 31464 +* Number of threads for PT2 128 +* Memory (Gb) 58.56300024680793 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.583813 0.231E-02 0.710264 0.188E-01 0.019118 0.299E-03 391.6197 + 4 -263.582810 0.189E-02 0.703121 0.149E-01 0.018959 0.261E-03 496.4152 + 5 -263.584971 0.272E-02 0.715138 0.171E-01 0.019352 0.465E-03 593.5185 + 6 -263.586353 0.264E-02 0.723567 0.165E-01 0.019578 0.446E-03 697.7905 + 7 -263.586010 0.224E-02 0.721936 0.139E-01 0.019506 0.381E-03 787.4187 + 8 -263.586348 0.196E-02 0.725215 0.125E-01 0.019534 0.327E-03 883.2589 + 9 -263.585907 0.177E-02 0.722283 0.114E-01 0.019466 0.293E-03 967.8368 + 10 -263.586018 0.158E-02 0.724010 0.103E-01 0.019462 0.261E-03 997.2296 + 11 -263.585645 0.148E-02 0.722106 0.948E-02 0.019387 0.248E-03 1040.2763 + 12 -263.586114 0.143E-02 0.724483 0.897E-02 0.019481 0.246E-03 1118.0935 + 13 -263.586265 0.132E-02 0.725183 0.838E-02 0.019515 0.223E-03 1169.0684 + 14 -263.585849 0.129E-02 0.722212 0.832E-02 0.019456 0.215E-03 1247.0491 + 15 -263.585614 0.122E-02 0.720844 0.786E-02 0.019415 0.204E-03 1318.8810 + 16 -263.585280 0.119E-02 0.718838 0.762E-02 0.019359 0.199E-03 1324.4104 + 17 -263.585692 0.119E-02 0.721176 0.753E-02 0.019431 0.201E-03 1347.6898 + 18 -263.585557 0.113E-02 0.720058 0.719E-02 0.019413 0.190E-03 1416.4958 + 19 -263.585276 0.111E-02 0.718417 0.705E-02 0.019365 0.184E-03 1492.7047 + 20 -263.585278 0.105E-02 0.718068 0.669E-02 0.019376 0.175E-03 1577.7146 + 21 -263.585336 0.100E-02 0.718094 0.636E-02 0.019393 0.167E-03 1597.0975 + 22 -263.585131 0.977E-03 0.716948 0.617E-02 0.019357 0.163E-03 1637.5032 + 23 -263.585257 0.942E-03 0.717422 0.591E-02 0.019386 0.159E-03 1670.8759 + 24 -263.585505 0.936E-03 0.719052 0.589E-02 0.019424 0.157E-03 1724.0996 + 25 -263.585215 0.950E-03 0.716960 0.607E-02 0.019380 0.157E-03 1747.1125 + 26 -263.585112 0.918E-03 0.716183 0.588E-02 0.019366 0.152E-03 1760.5553 + 27 -263.585400 0.929E-03 0.717282 0.577E-02 0.019430 0.160E-03 1842.7581 + 28 -263.585388 0.895E-03 0.717899 0.559E-02 0.019412 0.155E-03 1920.1646 + 29 -263.585327 0.866E-03 0.717695 0.539E-02 0.019397 0.150E-03 1989.8393 + 30 -263.585671 0.905E-03 0.719778 0.562E-02 0.019458 0.157E-03 2059.8800 + 31 -263.585569 0.881E-03 0.718902 0.551E-02 0.019447 0.152E-03 2080.1367 + 32 -263.585390 0.871E-03 0.717713 0.546E-02 0.019419 0.149E-03 2145.9999 + 33 -263.585379 0.844E-03 0.717983 0.530E-02 0.019411 0.145E-03 2184.3650 + 34 -263.585451 0.812E-03 0.718254 0.509E-02 0.019426 0.140E-03 2257.1602 + 35 -263.585483 0.789E-03 0.718517 0.495E-02 0.019430 0.135E-03 2292.4425 + 36 -263.585544 0.769E-03 0.718888 0.482E-02 0.019439 0.132E-03 2332.4786 + 37 -263.585545 0.748E-03 0.718902 0.469E-02 0.019439 0.128E-03 2361.5510 + 38 -263.585251 0.786E-03 0.716941 0.497E-02 0.019394 0.133E-03 2373.7109 + 39 -263.585456 0.787E-03 0.718327 0.496E-02 0.019423 0.133E-03 2412.6798 + 40 -263.585714 0.810E-03 0.720105 0.516E-02 0.019462 0.135E-03 2446.5805 + 41 -263.585779 0.792E-03 0.720592 0.505E-02 0.019471 0.132E-03 2515.1968 + 42 -263.585798 0.773E-03 0.720746 0.493E-02 0.019474 0.129E-03 2574.2519 + 43 -263.586031 0.790E-03 0.721975 0.497E-02 0.019520 0.134E-03 2638.0237 + 44 -263.586014 0.772E-03 0.722026 0.486E-02 0.019514 0.131E-03 2651.1099 + 45 -263.586179 0.779E-03 0.722781 0.484E-02 0.019547 0.134E-03 2682.9435 + 46 -263.586081 0.768E-03 0.722237 0.477E-02 0.019530 0.133E-03 2691.1207 + 47 -263.586061 0.752E-03 0.721839 0.468E-02 0.019534 0.130E-03 2761.1849 + 48 -263.586030 0.735E-03 0.721743 0.457E-02 0.019527 0.127E-03 2778.0355 + 49 -263.585967 0.722E-03 0.721452 0.449E-02 0.019514 0.125E-03 2795.5262 + 50 -263.586189 0.742E-03 0.722658 0.456E-02 0.019555 0.129E-03 2847.8101 + 51 -263.586010 0.749E-03 0.721429 0.464E-02 0.019528 0.129E-03 2878.3763 + 52 -263.586115 0.742E-03 0.722230 0.462E-02 0.019542 0.127E-03 2899.9755 + 53 -263.586174 0.730E-03 0.722664 0.455E-02 0.019550 0.125E-03 2915.3131 + 54 -263.586375 0.753E-03 0.724161 0.471E-02 0.019575 0.128E-03 2958.5896 + 55 -263.586288 0.744E-03 0.723513 0.467E-02 0.019563 0.126E-03 2981.8824 + 56 -263.586213 0.735E-03 0.723027 0.461E-02 0.019552 0.124E-03 2994.2001 + 57 -263.586241 0.722E-03 0.723227 0.453E-02 0.019556 0.122E-03 3006.2988 + 58 -263.586264 0.710E-03 0.723534 0.446E-02 0.019556 0.120E-03 3038.4709 + 59 -263.586266 0.698E-03 0.723719 0.439E-02 0.019553 0.118E-03 3050.5027 + 60 -263.586377 0.695E-03 0.724399 0.437E-02 0.019571 0.118E-03 3068.3972 + 61 -263.586273 0.694E-03 0.723889 0.437E-02 0.019549 0.117E-03 3082.9990 + 62 -263.586306 0.683E-03 0.724429 0.433E-02 0.019546 0.115E-03 3112.7878 + 63 -263.586376 0.676E-03 0.724930 0.429E-02 0.019557 0.114E-03 3161.5351 + 64 -263.586506 0.678E-03 0.725541 0.427E-02 0.019586 0.116E-03 3163.4089 + 65 -263.586391 0.677E-03 0.724889 0.425E-02 0.019565 0.116E-03 3179.6992 + 66 -263.586488 0.674E-03 0.725548 0.424E-02 0.019579 0.115E-03 3184.5089 + 67 -263.586472 0.664E-03 0.725429 0.417E-02 0.019577 0.113E-03 3204.5454 + 68 -263.586465 0.654E-03 0.725512 0.411E-02 0.019572 0.112E-03 3223.3401 + 69 -263.586443 0.645E-03 0.725409 0.405E-02 0.019567 0.110E-03 3252.9482 + 70 -263.586432 0.635E-03 0.725582 0.400E-02 0.019559 0.109E-03 3263.5019 + 71 -263.586353 0.631E-03 0.725048 0.398E-02 0.019549 0.107E-03 3310.9372 + 72 -263.586393 0.623E-03 0.725413 0.394E-02 0.019554 0.106E-03 3317.5699 + 73 -263.586390 0.614E-03 0.725469 0.389E-02 0.019551 0.105E-03 3330.1577 + 74 -263.586355 0.607E-03 0.725048 0.386E-02 0.019550 0.103E-03 3386.5297 + 75 -263.586307 0.601E-03 0.724758 0.381E-02 0.019543 0.102E-03 3395.1894 + 76 -263.586297 0.593E-03 0.724649 0.377E-02 0.019542 0.101E-03 3405.1264 + 77 -263.586263 0.587E-03 0.724614 0.372E-02 0.019530 0.100E-03 3449.1363 + 78 -263.586238 0.580E-03 0.724364 0.368E-02 0.019528 0.988E-04 3485.0422 + 79 -263.586291 0.575E-03 0.724678 0.365E-02 0.019538 0.980E-04 3490.3070 + 80 -263.586283 0.568E-03 0.724645 0.360E-02 0.019537 0.967E-04 3542.7721 + 81 -263.586291 0.561E-03 0.724741 0.356E-02 0.019537 0.955E-04 3548.6635 + 82 -263.586240 0.557E-03 0.724294 0.354E-02 0.019531 0.945E-04 3572.8459 + 83 -263.586197 0.552E-03 0.724025 0.351E-02 0.019524 0.937E-04 3588.1425 + 84 -263.586143 0.548E-03 0.723726 0.348E-02 0.019513 0.931E-04 3619.8736 + 85 -263.586263 0.554E-03 0.724416 0.351E-02 0.019535 0.946E-04 3621.4070 + 86 -263.586267 0.555E-03 0.724327 0.349E-02 0.019539 0.952E-04 3660.9614 + 87 -263.586226 0.550E-03 0.723937 0.347E-02 0.019535 0.942E-04 3697.4295 + 88 -263.586229 0.544E-03 0.723963 0.343E-02 0.019536 0.931E-04 3707.4429 + 89 -263.586322 0.545E-03 0.724371 0.342E-02 0.019555 0.941E-04 3719.5947 + 90 -263.586373 0.542E-03 0.724751 0.340E-02 0.019563 0.933E-04 3725.2056 + 91 -263.586360 0.535E-03 0.724742 0.337E-02 0.019559 0.921E-04 3771.6369 + 92 -263.586370 0.529E-03 0.724723 0.333E-02 0.019562 0.911E-04 3791.6010 + 93 -263.586321 0.526E-03 0.724492 0.331E-02 0.019551 0.907E-04 3806.4441 + 94 -263.586355 0.521E-03 0.724750 0.328E-02 0.019555 0.898E-04 3816.0440 + 95 -263.586351 0.516E-03 0.724663 0.325E-02 0.019555 0.888E-04 3822.3729 + 96 -263.586378 0.511E-03 0.724862 0.322E-02 0.019559 0.880E-04 3844.2684 + 97 -263.586363 0.506E-03 0.724875 0.319E-02 0.019553 0.872E-04 3876.2451 + 98 -263.586380 0.501E-03 0.724978 0.316E-02 0.019557 0.864E-04 3887.5206 + 99 -263.586318 0.500E-03 0.724591 0.315E-02 0.019547 0.861E-04 3890.7327 + 100 -263.586297 0.495E-03 0.724484 0.312E-02 0.019542 0.854E-04 3900.8022 + 101 -263.586248 0.495E-03 0.724180 0.312E-02 0.019535 0.847E-04 3921.8416 + 102 -263.586203 0.492E-03 0.723992 0.310E-02 0.019525 0.844E-04 3923.8446 + 103 -263.586218 0.487E-03 0.724152 0.307E-02 0.019526 0.836E-04 3946.6078 + 104 -263.586175 0.484E-03 0.723868 0.306E-02 0.019519 0.830E-04 3988.6891 + 105 -263.586157 0.480E-03 0.723870 0.303E-02 0.019513 0.825E-04 4015.5631 + 107 -263.586170 0.472E-03 0.724034 0.298E-02 0.019513 0.814E-04 4028.2162 + 108 -263.586124 0.470E-03 0.723750 0.296E-02 0.019505 0.810E-04 4034.7901 + 109 -263.586117 0.466E-03 0.723660 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0.722448 0.153E-02 0.019508 0.416E-04 6165.8969 + 341 -263.586015 0.243E-03 0.722353 0.153E-02 0.019506 0.415E-04 6169.3215 + 342 -263.586020 0.242E-03 0.722389 0.152E-02 0.019507 0.414E-04 6174.0796 + 343 -263.586036 0.242E-03 0.722505 0.152E-02 0.019509 0.413E-04 6190.0133 + 344 -263.586033 0.241E-03 0.722477 0.152E-02 0.019509 0.412E-04 6195.9565 + 346 -263.586050 0.240E-03 0.722526 0.151E-02 0.019513 0.411E-04 6204.1808 + 348 -263.585992 0.241E-03 0.722036 0.151E-02 0.019507 0.411E-04 6214.0832 + 349 -263.585996 0.240E-03 0.722056 0.151E-02 0.019508 0.410E-04 6219.8358 + 350 -263.586010 0.240E-03 0.722158 0.151E-02 0.019510 0.409E-04 6227.0671 + 351 -263.585990 0.240E-03 0.722054 0.151E-02 0.019506 0.410E-04 6234.1644 + 352 -263.585980 0.239E-03 0.722018 0.150E-02 0.019504 0.409E-04 6243.4604 + 354 -263.585990 0.238E-03 0.722114 0.150E-02 0.019504 0.407E-04 6249.1505 + 356 -263.585979 0.237E-03 0.722016 0.149E-02 0.019503 0.405E-04 6256.7767 + 357 -263.585972 0.236E-03 0.721973 0.149E-02 0.019502 0.404E-04 6264.6581 + 359 -263.586016 0.237E-03 0.722214 0.149E-02 0.019510 0.406E-04 6279.5915 + 360 -263.586013 0.237E-03 0.722182 0.149E-02 0.019510 0.405E-04 6287.0446 + 361 -263.586054 0.240E-03 0.722465 0.151E-02 0.019516 0.408E-04 6294.9367 + 362 -263.586055 0.239E-03 0.722493 0.151E-02 0.019515 0.407E-04 6302.7090 + 363 -263.586061 0.238E-03 0.722547 0.150E-02 0.019516 0.406E-04 6307.7124 + 364 -263.586043 0.238E-03 0.722427 0.150E-02 0.019513 0.406E-04 6317.2631 + 367 -263.586019 0.237E-03 0.722250 0.149E-02 0.019509 0.404E-04 6324.8644 + 369 -263.586022 0.236E-03 0.722261 0.148E-02 0.019510 0.402E-04 6337.7374 + 370 -263.586023 0.235E-03 0.722260 0.148E-02 0.019511 0.401E-04 6342.6860 + 371 -263.586026 0.234E-03 0.722249 0.147E-02 0.019512 0.400E-04 6347.7660 + 372 -263.586026 0.234E-03 0.722230 0.147E-02 0.019512 0.399E-04 6362.3525 + 373 -263.586021 0.233E-03 0.722178 0.147E-02 0.019512 0.398E-04 6368.2782 + 374 -263.586015 0.233E-03 0.722107 0.147E-02 0.019512 0.397E-04 6377.3564 + 375 -263.585998 0.233E-03 0.722016 0.146E-02 0.019509 0.397E-04 6388.4390 + 378 -263.586003 0.231E-03 0.722040 0.146E-02 0.019509 0.396E-04 6391.8674 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.950845970062650E-002 + ------- + +.. >>>>> [ RES MEM : 6.799217 GB ] [ VIRT MEM : 18.420757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10109.198108 s ] [ CPU TIME: 1263337.435138 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.799217 GB ] [ VIRT MEM : 18.420757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10109.311228 s ] [ CPU TIME: 1263337.548096 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8687384604564576 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.46955896 +# PT2 -0.11644133 0.00023088 +# rPT2 -0.11421321 0.00022646 +# +# E+PT2 -263.58600029 0.00023088 +# E+rPT2 -263.58377216 0.00022646 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 6.255072219297874E-003 + E = -263.469558955096 + Variance = 0.722041775388300 +/- 1.452331898075401E-003 + PT norm = 0.139672687740397 +/- 1.412466863905227E-004 + PT2 = -0.116441331007676 +/- 2.308811642433701E-004 + rPT2 = -0.114213207256631 +/- 2.264632157257108E-004 + E+PT2 = -263.586000286103 +/- 2.308811642433701E-004 + E+rPT2 = -263.583772162352 +/- 2.264632157257108E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.58563475393 + Vee = 296.675715310772 + Vecp = 0.000000000000000E+000 + T = 263.188820267618 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1228 -263.61563374 + -0.1317 -263.61177004 + -0.1406 -263.61373630 + -0.1518 -263.61565575 + -0.1705 -263.61583876 + -0.2043 -263.61257537 + -0.2537 -263.60908790 + =========== =================== + +* Number of unique alpha determinants 492285 +* Number of unique beta determinants 492505 + +.. >>>>> [ RES MEM : 7.590084 GB ] [ VIRT MEM : 20.289310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10174.202968 s ] [ CPU TIME: 1270518.425049 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.27276981621981 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4695589551 0.006255 0.226E-02 + 1 -263.4807199987 0.006694 0.225E-03 + 2 -263.4809505613 0.006696 0.129E-04 + 3 -263.4809883608 0.006765 0.160E-05 + 4 -263.4809930102 0.006786 0.294E-06 + 5 -263.4809937757 0.006779 0.450E-07 + 6 -263.4809939042 0.006771 0.872E-08 + 7 -263.4809939302 0.006767 0.196E-08 + 8 -263.4809939359 0.006764 0.434E-09 + 9 -263.4809939372 0.006763 0.976E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.060043 GB ] [ VIRT MEM : 34.363327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10639.217174 s ] [ CPU TIME: 1321523.257503 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.513111 GB ] [ VIRT MEM : 20.183620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10640.099930 s ] [ CPU TIME: 1321533.384340 s ] <<<<< .. + +* Energy of state 1 -263.4809939372394 +* S^2 of state 1 0.6762763833104708E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.503777 GB ] [ VIRT MEM : 20.183620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10689.053286 s ] [ CPU TIME: 1322041.265747 s ] <<<<< .. + +* Number of generators 10485750 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.213428 GB ] [ VIRT MEM : 19.096897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10692.464906 s ] [ CPU TIME: 1322249.628354 s ] <<<<< .. + +* Number of selectors 10485750 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4809939372394 + +.. >>>>> [ RES MEM : 8.940254 GB ] [ VIRT MEM : 20.960033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10697.034031 s ] [ CPU TIME: 1322723.714227 s ] <<<<< .. + +* Number of generators 10485750 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.940254 GB ] [ VIRT MEM : 20.960033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10697.252631 s ] [ CPU TIME: 1322723.932653 s ] <<<<< .. + +* Number of selectors 10485750 +* pt2_n_tasks_max 870 +* Number of tasks 12120596 +* Number of fragmented tasks 32016 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755937434733 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.585725 0.214E-02 0.661660 0.119E-01 0.017208 0.425E-03 789.5646 + 4 -263.585436 0.149E-02 0.662243 0.816E-02 0.017091 0.315E-03 994.9053 + 5 -263.585342 0.113E-02 0.662286 0.617E-02 0.017058 0.240E-03 1182.7466 + 6 -263.584791 0.109E-02 0.657338 0.730E-02 0.017000 0.205E-03 1376.2094 + 7 -263.585193 0.100E-02 0.660428 0.691E-02 0.017046 0.178E-03 1553.4088 + 8 -263.585602 0.963E-03 0.663050 0.649E-02 0.017115 0.171E-03 1748.8879 + 9 -263.586077 0.989E-03 0.664753 0.600E-02 0.017225 0.190E-03 1931.5969 + 10 -263.586137 0.883E-03 0.664655 0.535E-02 0.017253 0.172E-03 1984.3080 + 11 -263.585961 0.817E-03 0.664126 0.486E-02 0.017209 0.161E-03 2050.2321 + 12 -263.586573 0.976E-03 0.668228 0.618E-02 0.017302 0.174E-03 2208.3348 + 13 -263.586994 0.994E-03 0.670314 0.606E-02 0.017388 0.182E-03 2309.5719 + 14 -263.587100 0.925E-03 0.671559 0.574E-02 0.017390 0.168E-03 2461.4948 + 15 -263.587021 0.864E-03 0.671814 0.535E-02 0.017359 0.160E-03 2588.3314 + 16 -263.586908 0.815E-03 0.670194 0.526E-02 0.017367 0.149E-03 2594.7188 + 17 -263.587063 0.781E-03 0.671792 0.520E-02 0.017380 0.141E-03 2649.7434 + 18 -263.587120 0.738E-03 0.672277 0.495E-02 0.017382 0.133E-03 2791.4473 + 19 -263.587175 0.700E-03 0.673037 0.474E-02 0.017381 0.126E-03 2953.5047 + 20 -263.587335 0.683E-03 0.674407 0.470E-02 0.017398 0.121E-03 3123.5074 + 21 -263.587630 0.711E-03 0.676151 0.476E-02 0.017447 0.125E-03 3149.8390 + 22 -263.587488 0.692E-03 0.675196 0.464E-02 0.017426 0.121E-03 3250.4711 + 23 -263.587475 0.661E-03 0.675635 0.446E-02 0.017410 0.117E-03 3289.6825 + 24 -263.587126 0.725E-03 0.673478 0.479E-02 0.017353 0.126E-03 3387.5943 + 25 -263.587241 0.705E-03 0.674606 0.473E-02 0.017362 0.121E-03 3468.5837 + 26 -263.587394 0.694E-03 0.675780 0.470E-02 0.017384 0.118E-03 3495.8411 + 27 -263.587456 0.672E-03 0.675840 0.454E-02 0.017402 0.115E-03 3652.6842 + 28 -263.587477 0.648E-03 0.675785 0.437E-02 0.017409 0.111E-03 3810.6512 + 29 -263.587585 0.634E-03 0.676626 0.430E-02 0.017421 0.108E-03 3958.6655 + 30 -263.587422 0.634E-03 0.675753 0.425E-02 0.017391 0.108E-03 4092.4605 + 31 -263.587330 0.620E-03 0.674888 0.420E-02 0.017383 0.105E-03 4128.2973 + 32 -263.587347 0.601E-03 0.675282 0.409E-02 0.017379 0.102E-03 4264.9711 + 33 -263.587142 0.620E-03 0.673727 0.425E-02 0.017352 0.103E-03 4330.1455 + 34 -263.587024 0.613E-03 0.673278 0.414E-02 0.017325 0.104E-03 4477.8452 + 35 -263.587130 0.604E-03 0.674272 0.414E-02 0.017333 0.101E-03 4542.4457 + 36 -263.587095 0.588E-03 0.674161 0.403E-02 0.017327 0.984E-04 4597.8181 + 37 -263.587656 0.804E-03 0.677675 0.528E-02 0.017418 0.133E-03 4628.4620 + 38 -263.587529 0.791E-03 0.676669 0.523E-02 0.017403 0.129E-03 4673.3407 + 39 -263.587573 0.771E-03 0.676811 0.510E-02 0.017412 0.126E-03 4732.1547 + 40 -263.587611 0.752E-03 0.676599 0.497E-02 0.017430 0.124E-03 4785.4132 + 41 -263.587642 0.734E-03 0.677080 0.487E-02 0.017426 0.121E-03 4926.6363 + 42 -263.587855 0.748E-03 0.678574 0.497E-02 0.017457 0.123E-03 5054.0785 + 43 -263.588141 0.785E-03 0.680100 0.509E-02 0.017510 0.131E-03 5184.4656 + 44 -263.588385 0.805E-03 0.681396 0.514E-02 0.017555 0.136E-03 5209.6262 + 45 -263.588280 0.794E-03 0.680883 0.505E-02 0.017535 0.134E-03 5272.0276 + 46 -263.588535 0.821E-03 0.682264 0.514E-02 0.017581 0.141E-03 5293.8192 + 47 -263.588587 0.805E-03 0.682650 0.504E-02 0.017590 0.138E-03 5416.8734 + 48 -263.588245 0.860E-03 0.680377 0.544E-02 0.017537 0.145E-03 5456.2801 + 49 -263.588066 0.862E-03 0.679132 0.547E-02 0.017510 0.145E-03 5520.3329 + 50 -263.588091 0.843E-03 0.679231 0.536E-02 0.017516 0.142E-03 5625.9931 + 51 -263.588101 0.826E-03 0.679118 0.525E-02 0.017522 0.139E-03 5685.4004 + 52 -263.588110 0.810E-03 0.679222 0.515E-02 0.017522 0.136E-03 5733.6630 + 53 -263.587956 0.810E-03 0.677969 0.521E-02 0.017504 0.135E-03 5757.5934 + 54 -263.587782 0.814E-03 0.677028 0.519E-02 0.017472 0.136E-03 5853.3148 + 55 -263.587670 0.806E-03 0.676218 0.516E-02 0.017455 0.135E-03 5900.5432 + 56 -263.587679 0.794E-03 0.676358 0.510E-02 0.017455 0.132E-03 5918.9950 + 57 -263.587560 0.788E-03 0.675484 0.509E-02 0.017440 0.130E-03 5930.6863 + 58 -263.587522 0.776E-03 0.675414 0.500E-02 0.017429 0.128E-03 6015.4253 + 59 -263.587548 0.763E-03 0.675788 0.493E-02 0.017427 0.126E-03 6024.3047 + 60 -263.587863 0.814E-03 0.677336 0.509E-02 0.017489 0.139E-03 6063.1397 + 61 -263.587939 0.804E-03 0.677865 0.503E-02 0.017501 0.137E-03 6120.0533 + 62 -263.587900 0.792E-03 0.677578 0.496E-02 0.017495 0.135E-03 6135.0206 + 63 -263.587816 0.782E-03 0.676887 0.493E-02 0.017486 0.132E-03 6221.1074 + 64 -263.587889 0.773E-03 0.677336 0.487E-02 0.017497 0.131E-03 6258.3223 + 65 -263.587822 0.764E-03 0.677203 0.480E-02 0.017480 0.130E-03 6270.6267 + 66 -263.587813 0.752E-03 0.676970 0.473E-02 0.017483 0.128E-03 6271.9751 + 67 -263.587824 0.741E-03 0.676855 0.466E-02 0.017490 0.126E-03 6312.5898 + 68 -263.587855 0.731E-03 0.677044 0.459E-02 0.017495 0.125E-03 6349.9860 + 69 -263.587920 0.723E-03 0.677401 0.454E-02 0.017507 0.123E-03 6403.6724 + 70 -263.588023 0.720E-03 0.678037 0.452E-02 0.017524 0.123E-03 6419.5216 + 71 -263.587979 0.711E-03 0.677627 0.447E-02 0.017520 0.121E-03 6512.9768 + 72 -263.587938 0.702E-03 0.677480 0.441E-02 0.017510 0.120E-03 6530.8151 + 73 -263.587957 0.693E-03 0.677705 0.436E-02 0.017510 0.118E-03 6566.0505 + 74 -263.588123 0.704E-03 0.678539 0.438E-02 0.017542 0.121E-03 6668.2025 + 75 -263.588189 0.697E-03 0.678984 0.434E-02 0.017552 0.120E-03 6698.1658 + 76 -263.588358 0.708E-03 0.680016 0.441E-02 0.017581 0.122E-03 6717.1944 + 77 -263.588334 0.699E-03 0.679815 0.435E-02 0.017579 0.120E-03 6797.1153 + 78 -263.588364 0.691E-03 0.679920 0.430E-02 0.017586 0.119E-03 6839.4958 + 79 -263.588378 0.682E-03 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0.141E-02 0.017452 0.382E-04 14243.1774 + 505 -263.587674 0.225E-03 0.676674 0.141E-02 0.017450 0.382E-04 14255.5115 + 506 -263.587654 0.226E-03 0.676551 0.141E-02 0.017447 0.383E-04 14263.3408 + 507 -263.587662 0.225E-03 0.676612 0.141E-02 0.017448 0.382E-04 14275.9773 + 510 -263.587664 0.224E-03 0.676637 0.141E-02 0.017448 0.380E-04 14286.4371 + 511 -263.587692 0.226E-03 0.676844 0.142E-02 0.017452 0.382E-04 14292.7970 + 512 -263.587695 0.225E-03 0.676885 0.142E-02 0.017452 0.381E-04 14305.0167 + 513 -263.587692 0.225E-03 0.676873 0.141E-02 0.017451 0.380E-04 14316.0148 + 515 -263.587683 0.224E-03 0.676818 0.141E-02 0.017450 0.379E-04 14324.2891 + 516 -263.587661 0.225E-03 0.676680 0.141E-02 0.017446 0.380E-04 14338.3103 + 518 -263.587651 0.224E-03 0.676640 0.141E-02 0.017444 0.379E-04 14341.6475 + 519 -263.587642 0.224E-03 0.676589 0.141E-02 0.017442 0.379E-04 14362.0796 + 520 -263.587644 0.223E-03 0.676605 0.140E-02 0.017443 0.378E-04 14373.3584 + 521 -263.587660 0.224E-03 0.676722 0.141E-02 0.017445 0.378E-04 14383.7916 + 522 -263.587650 0.223E-03 0.676656 0.141E-02 0.017443 0.378E-04 14390.6777 + 525 -263.587649 0.222E-03 0.676664 0.140E-02 0.017443 0.376E-04 14414.7210 + 527 -263.587634 0.220E-03 0.676611 0.138E-02 0.017439 0.373E-04 14422.7177 + 528 -263.587636 0.219E-03 0.676634 0.138E-02 0.017440 0.372E-04 14431.6500 + 529 -263.587636 0.219E-03 0.676639 0.137E-02 0.017439 0.371E-04 14436.5578 + 530 -263.587634 0.219E-03 0.676637 0.137E-02 0.017439 0.370E-04 14449.0728 + 531 -263.587641 0.218E-03 0.676670 0.137E-02 0.017440 0.370E-04 14463.8910 + 532 -263.587637 0.218E-03 0.676628 0.137E-02 0.017440 0.369E-04 14475.1448 + 533 -263.587630 0.218E-03 0.676597 0.136E-02 0.017439 0.369E-04 14484.6819 + 534 -263.587614 0.218E-03 0.676497 0.137E-02 0.017436 0.369E-04 14497.8669 + 535 -263.587617 0.217E-03 0.676509 0.136E-02 0.017436 0.369E-04 14513.0946 + 536 -263.587602 0.217E-03 0.676420 0.136E-02 0.017434 0.369E-04 14517.1770 + 537 -263.587597 0.217E-03 0.676365 0.136E-02 0.017434 0.368E-04 14522.8759 + 539 -263.587615 0.217E-03 0.676506 0.136E-02 0.017436 0.367E-04 14538.2367 + 540 -263.587601 0.217E-03 0.676417 0.136E-02 0.017433 0.368E-04 14548.5087 + 541 -263.587604 0.217E-03 0.676459 0.136E-02 0.017434 0.367E-04 14568.6088 + 542 -263.587613 0.216E-03 0.676513 0.136E-02 0.017435 0.367E-04 14572.5943 + 543 -263.587631 0.217E-03 0.676626 0.136E-02 0.017438 0.367E-04 14575.1662 + 544 -263.587622 0.217E-03 0.676570 0.136E-02 0.017437 0.367E-04 14594.7799 + 545 -263.587632 0.216E-03 0.676623 0.136E-02 0.017439 0.366E-04 14606.8785 + 546 -263.587646 0.216E-03 0.676691 0.136E-02 0.017441 0.367E-04 14617.1307 + 547 -263.587647 0.216E-03 0.676687 0.136E-02 0.017442 0.366E-04 14622.7074 + 548 -263.587639 0.216E-03 0.676640 0.135E-02 0.017440 0.366E-04 14645.4848 + 549 -263.587635 0.215E-03 0.676622 0.135E-02 0.017440 0.365E-04 14650.2790 + 551 -263.587613 0.215E-03 0.676466 0.135E-02 0.017436 0.365E-04 14655.4689 + 552 -263.587622 0.215E-03 0.676519 0.135E-02 0.017438 0.364E-04 14672.1934 + 553 -263.587644 0.216E-03 0.676658 0.135E-02 0.017441 0.365E-04 14680.0333 + 554 -263.587656 0.216E-03 0.676731 0.135E-02 0.017443 0.365E-04 14687.4434 + 555 -263.587663 0.215E-03 0.676774 0.135E-02 0.017444 0.365E-04 14695.0798 + 556 -263.587674 0.215E-03 0.676823 0.135E-02 0.017447 0.365E-04 14711.8128 + 557 -263.587679 0.215E-03 0.676852 0.135E-02 0.017448 0.364E-04 14722.2935 + 558 -263.587686 0.215E-03 0.676878 0.135E-02 0.017449 0.364E-04 14737.0929 + 559 -263.587687 0.214E-03 0.676900 0.134E-02 0.017449 0.363E-04 14754.6899 + 560 -263.587681 0.214E-03 0.676859 0.134E-02 0.017448 0.363E-04 14765.2048 + 561 -263.587669 0.214E-03 0.676785 0.134E-02 0.017446 0.363E-04 14769.1061 + 562 -263.587683 0.214E-03 0.676867 0.134E-02 0.017448 0.363E-04 14777.8253 + 563 -263.587698 0.214E-03 0.676964 0.134E-02 0.017451 0.363E-04 14799.5243 + 564 -263.587690 0.213E-03 0.676875 0.134E-02 0.017451 0.362E-04 14813.2081 + 565 -263.587684 0.213E-03 0.676850 0.134E-02 0.017450 0.361E-04 14827.0222 + 566 -263.587682 0.213E-03 0.676834 0.133E-02 0.017449 0.361E-04 14848.1126 + 567 -263.587676 0.213E-03 0.676783 0.133E-02 0.017448 0.360E-04 14850.9077 + 568 -263.587667 0.212E-03 0.676736 0.133E-02 0.017447 0.360E-04 14852.3891 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.744674882526748E-002 + ------- + +.. >>>>> [ RES MEM : 9.765236 GB ] [ VIRT MEM : 21.977962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25590.633342 s ] [ CPU TIME: 3216549.493395 s ] <<<<< .. + +* Number of generators 10485750 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.626545 GB ] [ VIRT MEM : 21.839264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25590.898550 s ] [ CPU TIME: 3216549.758426 s ] <<<<< .. + +* Number of selectors 10485750 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8797919705825420 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.48099394 +# PT2 -0.10667279 0.00021237 +# rPT2 -0.10484361 0.00020873 +# +# E+PT2 -263.58766673 0.00021237 +# E+rPT2 -263.58583755 0.00020873 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.762763833104708E-003 + E = -263.480993937239 + Variance = 0.676735618578019 +/- 1.331167378770873E-003 + PT norm = 0.132086141685142 +/- 1.361946876674743E-004 + PT2 = -0.106672790022211 +/- 2.123668001130288E-004 + rPT2 = -0.104843609894448 +/- 2.087252235640098E-004 + E+PT2 = -263.587666727262 +/- 2.123668001130288E-004 + E+rPT2 = -263.585837547134 +/- 2.087252235640098E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.59980286654 + Vee = 296.653597299961 + Vecp = 0.000000000000000E+000 + T = 263.213671408893 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1142 -263.60894872 + -0.1228 -263.61191374 + -0.1317 -263.61115373 + -0.1406 -263.61256357 + -0.1518 -263.61421400 + -0.1705 -263.61483594 + -0.2043 -263.61256129 + =========== =================== + +* Number of unique alpha determinants 813148 +* Number of unique beta determinants 813021 + +.. >>>>> [ RES MEM : 12.873142 GB ] [ VIRT MEM : 26.856560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25823.253514 s ] [ CPU TIME: 3241081.828090 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.64330377057195 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4809939372 0.006763 0.229E-02 + 1 -263.4927896960 0.006995 0.231E-03 + 2 -263.4930271518 0.007001 0.125E-04 + 3 -263.4930642353 0.007060 0.165E-05 + 4 -263.4930693214 0.007078 0.323E-06 + 5 -263.4930702424 0.007071 0.588E-07 + 6 -263.4930704160 0.007064 0.129E-07 + 7 -263.4930704571 0.007061 0.280E-08 + 8 -263.4930704657 0.007059 0.585E-09 + 9 -263.4930704674 0.007059 0.110E-09 + 10 -263.4930704678 0.007058 0.197E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.769085 GB ] [ VIRT MEM : 55.034500 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27733.208705 s ] [ CPU TIME: 3447077.835807 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.737778 GB ] [ VIRT MEM : 26.675106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27735.014499 s ] [ CPU TIME: 3447079.978907 s ] <<<<< .. + +* Energy of state 1 -263.4930704677826 +* S^2 of state 1 0.7058028018029163E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.729374 GB ] [ VIRT MEM : 26.675106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27855.577932 s ] [ CPU TIME: 3448036.661380 s ] <<<<< .. + +* Number of generators 20971499 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.007477 GB ] [ VIRT MEM : 24.449570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27862.406418 s ] [ CPU TIME: 3448387.971129 s ] <<<<< .. + +* Number of selectors 20971499 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.4930704677826 + +.. >>>>> [ RES MEM : 15.185257 GB ] [ VIRT MEM : 27.808781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27874.036396 s ] [ CPU TIME: 3449540.533312 s ] <<<<< .. + +* Number of generators 20971499 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.185257 GB ] [ VIRT MEM : 27.808781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27874.495790 s ] [ CPU TIME: 3449540.992484 s ] <<<<< .. + +* Number of selectors 20971499 +* pt2_n_tasks_max 870 +* Number of tasks 22608237 +* Number of fragmented tasks 32444 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091836947948 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.592041 0.277E-02 0.643005 0.156E-01 0.015797 0.496E-03 1553.2910 + 4 -263.590050 0.287E-02 0.630370 0.174E-01 0.015465 0.493E-03 1962.2261 + 5 -263.589358 0.229E-02 0.627403 0.135E-01 0.015327 0.401E-03 2324.7510 + 6 -263.588741 0.196E-02 0.622110 0.123E-01 0.015259 0.331E-03 2713.3615 + 7 -263.588504 0.166E-02 0.620712 0.104E-01 0.015212 0.282E-03 3051.5739 + 8 -263.589958 0.208E-02 0.631965 0.147E-01 0.015415 0.320E-03 3438.3846 + 9 -263.590259 0.185E-02 0.632858 0.130E-01 0.015483 0.289E-03 3797.6626 + 10 -263.590754 0.173E-02 0.636494 0.122E-01 0.015549 0.267E-03 3880.2890 + 11 -263.590874 0.156E-02 0.637566 0.110E-01 0.015563 0.241E-03 4002.0087 + 12 -263.590446 0.149E-02 0.634696 0.105E-01 0.015494 0.230E-03 4292.0984 + 13 -263.590383 0.137E-02 0.634282 0.962E-02 0.015486 0.211E-03 4499.2906 + 14 -263.590094 0.130E-02 0.632345 0.911E-02 0.015442 0.200E-03 4797.2913 + 15 -263.589544 0.133E-02 0.628870 0.918E-02 0.015353 0.207E-03 5080.3901 + 16 -263.589315 0.126E-02 0.627492 0.869E-02 0.015313 0.198E-03 5113.3352 + 17 -263.589406 0.119E-02 0.627026 0.817E-02 0.015354 0.190E-03 5227.7865 + 18 -263.589814 0.119E-02 0.629897 0.825E-02 0.015417 0.189E-03 5460.5283 + 19 -263.589792 0.113E-02 0.629254 0.783E-02 0.015427 0.179E-03 5797.8672 + 20 -263.589680 0.108E-02 0.628295 0.748E-02 0.015413 0.170E-03 6118.4039 + 21 -263.589751 0.103E-02 0.628667 0.713E-02 0.015426 0.162E-03 6193.1516 + 22 -263.589530 0.100E-02 0.627117 0.697E-02 0.015395 0.158E-03 6406.0844 + 23 -263.589671 0.968E-03 0.627704 0.669E-02 0.015424 0.154E-03 6545.7192 + 24 -263.589990 0.981E-03 0.629744 0.672E-02 0.015476 0.156E-03 6732.2627 + 25 -263.589898 0.945E-03 0.629284 0.646E-02 0.015461 0.150E-03 6838.0375 + 26 -263.590210 0.961E-03 0.631584 0.663E-02 0.015504 0.151E-03 6902.8111 + 27 -263.590340 0.928E-03 0.632377 0.637E-02 0.015525 0.147E-03 7202.5360 + 28 -263.590122 0.920E-03 0.631234 0.624E-02 0.015483 0.148E-03 7498.8753 + 29 -263.590067 0.890E-03 0.630737 0.604E-02 0.015478 0.142E-03 7788.4957 + 30 -263.589821 0.894E-03 0.629393 0.599E-02 0.015432 0.145E-03 8046.0091 + 31 -263.589865 0.866E-03 0.629916 0.582E-02 0.015432 0.140E-03 8114.2760 + 32 -263.589689 0.856E-03 0.628829 0.574E-02 0.015401 0.139E-03 8367.5054 + 33 -263.589648 0.831E-03 0.628772 0.556E-02 0.015388 0.136E-03 8488.8834 + 34 -263.589552 0.811E-03 0.627986 0.545E-02 0.015378 0.132E-03 8758.7710 + 35 -263.589593 0.789E-03 0.628210 0.529E-02 0.015385 0.128E-03 8875.3620 + 36 -263.589559 0.767E-03 0.628228 0.514E-02 0.015374 0.125E-03 9054.3266 + 37 -263.589499 0.748E-03 0.627949 0.501E-02 0.015362 0.122E-03 9148.8345 + 38 -263.589496 0.729E-03 0.628039 0.488E-02 0.015360 0.119E-03 9195.5139 + 39 -263.589344 0.726E-03 0.627040 0.485E-02 0.015336 0.119E-03 9302.4489 + 40 -263.589400 0.710E-03 0.627373 0.474E-02 0.015346 0.116E-03 9404.8822 + 41 -263.589400 0.692E-03 0.627499 0.463E-02 0.015343 0.113E-03 9655.3734 + 42 -263.589373 0.676E-03 0.627482 0.451E-02 0.015334 0.111E-03 9921.7585 + 43 -263.589821 0.799E-03 0.630506 0.535E-02 0.015405 0.129E-03 10175.7251 + 44 -263.589944 0.790E-03 0.631038 0.526E-02 0.015432 0.129E-03 10222.0586 + 45 -263.590003 0.775E-03 0.631317 0.514E-02 0.015444 0.127E-03 10357.6623 + 46 -263.589964 0.760E-03 0.631055 0.505E-02 0.015436 0.124E-03 10401.4264 + 47 -263.590042 0.748E-03 0.631516 0.496E-02 0.015449 0.122E-03 10631.3998 + 48 -263.590072 0.733E-03 0.631884 0.487E-02 0.015448 0.120E-03 10732.1698 + 49 -263.590057 0.718E-03 0.631553 0.478E-02 0.015452 0.117E-03 10768.1883 + 50 -263.590053 0.703E-03 0.631667 0.469E-02 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-263.590021 0.217E-03 0.630747 0.139E-02 0.015457 0.356E-04 29654.0105 + 695 -263.590021 0.216E-03 0.630747 0.139E-02 0.015457 0.355E-04 29661.2348 + 696 -263.590016 0.216E-03 0.630718 0.139E-02 0.015456 0.355E-04 29673.9460 + 698 -263.590011 0.216E-03 0.630691 0.139E-02 0.015455 0.354E-04 29696.0776 + 700 -263.590007 0.215E-03 0.630669 0.138E-02 0.015455 0.353E-04 29717.1810 + 701 -263.590007 0.215E-03 0.630679 0.138E-02 0.015454 0.352E-04 29726.0009 + 702 -263.590009 0.214E-03 0.630680 0.138E-02 0.015455 0.352E-04 29744.5591 + 704 -263.590021 0.214E-03 0.630773 0.138E-02 0.015457 0.351E-04 29749.8317 + 706 -263.590026 0.213E-03 0.630790 0.137E-02 0.015458 0.350E-04 29763.3847 + 707 -263.590026 0.213E-03 0.630772 0.137E-02 0.015458 0.350E-04 29785.3159 + 709 -263.590014 0.213E-03 0.630679 0.137E-02 0.015457 0.350E-04 29816.7306 + 710 -263.590002 0.213E-03 0.630591 0.137E-02 0.015455 0.350E-04 29841.5815 + 711 -263.590014 0.213E-03 0.630683 0.137E-02 0.015456 0.350E-04 29850.7243 + 712 -263.590016 0.213E-03 0.630698 0.137E-02 0.015457 0.349E-04 29870.8799 + 713 -263.590024 0.213E-03 0.630743 0.137E-02 0.015458 0.349E-04 29895.6528 + 715 -263.590027 0.212E-03 0.630759 0.136E-02 0.015458 0.348E-04 29936.6016 + 718 -263.590017 0.211E-03 0.630700 0.136E-02 0.015457 0.347E-04 29964.0274 + 719 -263.590015 0.211E-03 0.630699 0.136E-02 0.015456 0.346E-04 29994.5617 + 720 -263.590016 0.211E-03 0.630701 0.135E-02 0.015456 0.346E-04 30012.9324 + 721 -263.590011 0.210E-03 0.630675 0.135E-02 0.015456 0.346E-04 30018.2439 + 722 -263.590004 0.210E-03 0.630628 0.135E-02 0.015454 0.345E-04 30030.3909 + 725 -263.590014 0.210E-03 0.630712 0.135E-02 0.015456 0.344E-04 30050.2299 + 726 -263.590013 0.209E-03 0.630702 0.134E-02 0.015456 0.344E-04 30074.8180 + 727 -263.590015 0.209E-03 0.630733 0.134E-02 0.015456 0.343E-04 30082.4938 + 731 -263.590011 0.208E-03 0.630726 0.134E-02 0.015455 0.341E-04 30096.7565 + 734 -263.590003 0.207E-03 0.630667 0.133E-02 0.015453 0.341E-04 30120.1217 + 735 -263.590001 0.207E-03 0.630658 0.133E-02 0.015453 0.340E-04 30139.1077 + 738 -263.589991 0.207E-03 0.630575 0.133E-02 0.015452 0.339E-04 30165.2882 + 739 -263.589987 0.206E-03 0.630550 0.133E-02 0.015451 0.339E-04 30171.6603 + 740 -263.589995 0.206E-03 0.630580 0.132E-02 0.015453 0.339E-04 30186.5123 + 741 -263.589986 0.206E-03 0.630517 0.132E-02 0.015452 0.339E-04 30208.5737 + 742 -263.589974 0.206E-03 0.630443 0.132E-02 0.015450 0.339E-04 30228.2457 + 744 -263.589987 0.206E-03 0.630512 0.133E-02 0.015452 0.339E-04 30261.4120 + 745 -263.589989 0.206E-03 0.630521 0.132E-02 0.015453 0.339E-04 30279.8202 + 746 -263.589993 0.206E-03 0.630556 0.132E-02 0.015453 0.339E-04 30298.8382 + 747 -263.589983 0.206E-03 0.630483 0.132E-02 0.015452 0.338E-04 30318.0521 + 748 -263.589987 0.206E-03 0.630503 0.132E-02 0.015452 0.338E-04 30360.2098 + 750 -263.589984 0.205E-03 0.630471 0.132E-02 0.015452 0.337E-04 30369.0077 + 751 -263.589979 0.205E-03 0.630441 0.132E-02 0.015451 0.337E-04 30375.3035 + 752 -263.589980 0.205E-03 0.630436 0.132E-02 0.015452 0.336E-04 30388.9073 + 756 -263.589968 0.203E-03 0.630346 0.131E-02 0.015450 0.334E-04 30409.1023 + 758 -263.589982 0.203E-03 0.630430 0.131E-02 0.015453 0.334E-04 30432.6893 + 760 -263.589983 0.203E-03 0.630429 0.130E-02 0.015453 0.333E-04 30471.5360 + 761 -263.589986 0.203E-03 0.630441 0.130E-02 0.015454 0.333E-04 30473.9845 + 762 -263.589983 0.202E-03 0.630413 0.130E-02 0.015454 0.333E-04 30478.2043 + 763 -263.589998 0.203E-03 0.630522 0.130E-02 0.015456 0.333E-04 30496.6457 + 764 -263.590001 0.202E-03 0.630545 0.130E-02 0.015456 0.332E-04 30498.5223 + 765 -263.589994 0.202E-03 0.630508 0.130E-02 0.015455 0.332E-04 30521.3553 + 766 -263.589994 0.202E-03 0.630499 0.130E-02 0.015455 0.332E-04 30525.4407 + 767 -263.590001 0.202E-03 0.630536 0.130E-02 0.015457 0.332E-04 30537.2297 + 768 -263.590016 0.202E-03 0.630628 0.130E-02 0.015459 0.332E-04 30568.5060 + 769 -263.590013 0.202E-03 0.630618 0.130E-02 0.015458 0.332E-04 30592.5970 + 770 -263.590010 0.202E-03 0.630597 0.130E-02 0.015458 0.331E-04 30613.6526 + 772 -263.590005 0.201E-03 0.630569 0.129E-02 0.015457 0.330E-04 30627.4110 + 774 -263.590011 0.201E-03 0.630645 0.129E-02 0.015457 0.330E-04 30651.7672 + 775 -263.590018 0.201E-03 0.630696 0.129E-02 0.015458 0.330E-04 30680.9670 + 779 -263.590022 0.200E-03 0.630728 0.129E-02 0.015458 0.329E-04 30704.4467 + 780 -263.590041 0.201E-03 0.630855 0.129E-02 0.015461 0.330E-04 30713.7905 + 781 -263.590044 0.201E-03 0.630879 0.129E-02 0.015462 0.329E-04 30736.0309 + 782 -263.590046 0.200E-03 0.630903 0.129E-02 0.015462 0.329E-04 30746.4819 + 785 -263.590041 0.200E-03 0.630881 0.129E-02 0.015461 0.328E-04 30769.0295 + 786 -263.590033 0.200E-03 0.630836 0.129E-02 0.015459 0.328E-04 30793.6243 + 787 -263.590026 0.199E-03 0.630795 0.128E-02 0.015458 0.327E-04 30799.5888 + 790 -263.590017 0.199E-03 0.630734 0.128E-02 0.015457 0.326E-04 30835.6406 + 793 -263.590014 0.198E-03 0.630706 0.128E-02 0.015456 0.325E-04 30858.6917 + 794 -263.590001 0.198E-03 0.630625 0.128E-02 0.015454 0.325E-04 30883.5714 + 795 -263.590001 0.198E-03 0.630622 0.128E-02 0.015454 0.325E-04 30890.0200 + 796 -263.589989 0.198E-03 0.630538 0.128E-02 0.015452 0.325E-04 30919.2570 + 797 -263.589982 0.198E-03 0.630488 0.128E-02 0.015451 0.325E-04 30924.6860 + 798 -263.589987 0.198E-03 0.630496 0.127E-02 0.015453 0.325E-04 30944.6561 + 799 -263.589993 0.198E-03 0.630523 0.127E-02 0.015454 0.324E-04 30973.2575 + 800 -263.589996 0.197E-03 0.630538 0.127E-02 0.015455 0.324E-04 30978.7074 + 801 -263.590018 0.199E-03 0.630665 0.128E-02 0.015459 0.326E-04 31008.0485 + 802 -263.590022 0.198E-03 0.630685 0.127E-02 0.015459 0.326E-04 31011.6967 + 803 -263.590026 0.198E-03 0.630713 0.127E-02 0.015460 0.326E-04 31035.1222 + 805 -263.590019 0.198E-03 0.630655 0.127E-02 0.015459 0.325E-04 31065.3404 + 808 -263.590049 0.198E-03 0.630835 0.127E-02 0.015464 0.325E-04 31100.9668 + 810 -263.590031 0.198E-03 0.630705 0.127E-02 0.015462 0.325E-04 31125.9092 + 814 -263.590003 0.197E-03 0.630521 0.126E-02 0.015458 0.323E-04 31151.0505 + 816 -263.589996 0.196E-03 0.630469 0.126E-02 0.015457 0.323E-04 31154.2173 + 817 -263.589990 0.196E-03 0.630426 0.126E-02 0.015456 0.322E-04 31183.2598 + 818 -263.589989 0.196E-03 0.630416 0.126E-02 0.015456 0.322E-04 31191.1735 + 821 -263.589980 0.195E-03 0.630366 0.126E-02 0.015454 0.321E-04 31214.3295 + 822 -263.589987 0.195E-03 0.630404 0.126E-02 0.015455 0.321E-04 31241.8767 + 826 -263.589988 0.195E-03 0.630414 0.125E-02 0.015455 0.320E-04 31274.0733 + 827 -263.589981 0.195E-03 0.630367 0.125E-02 0.015454 0.320E-04 31287.0383 + 829 -263.589997 0.195E-03 0.630482 0.125E-02 0.015456 0.319E-04 31300.5753 + 830 -263.590002 0.194E-03 0.630538 0.125E-02 0.015457 0.319E-04 31309.7421 + 832 -263.590002 0.194E-03 0.630517 0.125E-02 0.015457 0.318E-04 31330.8759 + 833 -263.590002 0.194E-03 0.630528 0.125E-02 0.015457 0.318E-04 31362.8125 + 834 -263.590030 0.196E-03 0.630703 0.126E-02 0.015461 0.321E-04 31404.2485 + 842 -263.590036 0.194E-03 0.630727 0.125E-02 0.015463 0.319E-04 31410.3227 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.546282568398619E-002 + ------- + +.. >>>>> [ RES MEM : 21.323154 GB ] [ VIRT MEM : 34.919922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59371.345472 s ] [ CPU TIME: 7450746.333032 s ] <<<<< .. + +* Number of generators 20971499 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.323154 GB ] [ VIRT MEM : 34.919922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59371.858037 s ] [ CPU TIME: 7450746.845380 s ] <<<<< .. + +* Number of selectors 20971499 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8908577019302659 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.49307047 +# PT2 -0.09696590 0.00019426 +# rPT2 -0.09548936 0.00019130 +# +# E+PT2 -263.59003637 0.00019426 +# E+rPT2 -263.58855983 0.00019130 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 7.058028018029163E-003 + E = -263.493070467783 + Variance = 0.630726834876402 +/- 1.250500118981976E-003 + PT norm = 0.124349610711036 +/- 1.282140229933531E-004 + PT2 = -9.696589960162413E-002 +/- 1.942628214956345E-004 + rPT2 = -9.548936420819810E-002 +/- 1.913047101106677E-004 + E+PT2 = -263.590036367384 +/- 1.942628214956345E-004 + E+rPT2 = -263.588559831991 +/- 1.913047101106677E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.61666275189 + Vee = 296.631813868008 + Vecp = 0.000000000000000E+000 + T = 263.240238195661 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1048 -263.61634927 + -0.1142 -263.61286523 + -0.1228 -263.61315729 + -0.1317 -263.61232557 + -0.1406 -263.61297315 + -0.1518 -263.61404171 + -0.1705 -263.61456249 + =========== =================== + +* Number of unique alpha determinants 1364514 +* Number of unique beta determinants 1365059 + +.. >>>>> [ RES MEM : 23.798965 GB ] [ VIRT MEM : 39.942928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60220.231357 s ] [ CPU TIME: 7538189.263465 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.91524820029736 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4930704678 0.007058 0.230E-02 + 1 -263.5054527012 0.007007 0.227E-03 + 2 -263.5056961841 0.007031 0.137E-04 + 3 -263.5057351787 0.007090 0.187E-05 + 4 -263.5057413089 0.007112 0.451E-06 + 5 -263.5057426600 0.007105 0.942E-07 + 6 -263.5057429564 0.007098 0.246E-07 + 7 -263.5057430349 0.007095 0.619E-08 + 8 -263.5057430545 0.007093 0.141E-08 + 9 -263.5057430591 0.007092 0.361E-09 + 10 -263.5057430603 0.007091 0.923E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.567711 GB ] [ VIRT MEM : 96.317944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67209.173533 s ] [ CPU TIME: 8271589.092056 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.505154 GB ] [ VIRT MEM : 39.599174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67212.713812 s ] [ CPU TIME: 8271592.620380 s ] <<<<< .. + +* Energy of state 1 -263.5057430602596 +* S^2 of state 1 0.7090943689189739E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.499352 GB ] [ VIRT MEM : 39.599918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67417.511703 s ] [ CPU TIME: 8273528.187450 s ] <<<<< .. + +* Number of generators 41942992 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.002972 GB ] [ VIRT MEM : 35.351063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67431.011950 s ] [ CPU TIME: 8274015.551842 s ] <<<<< .. + +* Number of selectors 41942992 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5057430602596 + +.. >>>>> [ RES MEM : 28.351234 GB ] [ VIRT MEM : 42.050117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67454.205850 s ] [ CPU TIME: 8276261.031400 s ] <<<<< .. + +* Number of generators 41942992 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.351234 GB ] [ VIRT MEM : 42.050117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67455.097413 s ] [ CPU TIME: 8276261.922657 s ] <<<<< .. + +* Number of selectors 41942992 +* pt2_n_tasks_max 870 +* Number of tasks 43599308 +* Number of fragmented tasks 32963 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763618707657 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.597067 0.247E-02 0.609325 0.167E-01 0.014201 0.418E-03 3083.0392 + 4 -263.593894 0.384E-02 0.587100 0.267E-01 0.013745 0.572E-03 3874.3395 + 5 -263.594393 0.295E-02 0.594319 0.216E-01 0.013726 0.433E-03 4624.9029 + 6 -263.594102 0.240E-02 0.594205 0.174E-01 0.013628 0.363E-03 5383.1259 + 7 -263.593938 0.201E-02 0.591148 0.149E-01 0.013650 0.305E-03 6032.5898 + 8 -263.592641 0.219E-02 0.583650 0.150E-01 0.013434 0.344E-03 6786.2882 + 9 -263.592711 0.193E-02 0.584420 0.132E-01 0.013438 0.302E-03 7536.3704 + 10 -263.592044 0.185E-02 0.580068 0.126E-01 0.013332 0.291E-03 7781.2662 + 11 -263.592158 0.167E-02 0.579900 0.114E-01 0.013372 0.265E-03 8012.2972 + 12 -263.592537 0.157E-02 0.581794 0.105E-01 0.013440 0.252E-03 8591.7392 + 13 -263.592812 0.147E-02 0.583701 0.986E-02 0.013480 0.234E-03 8989.8200 + 14 -263.592368 0.143E-02 0.580272 0.976E-02 0.013419 0.225E-03 9600.9922 + 15 -263.591776 0.146E-02 0.576048 0.100E-01 0.013337 0.225E-03 10176.1657 + 16 -263.591557 0.138E-02 0.574600 0.950E-02 0.013304 0.213E-03 10219.5436 + 17 -263.590987 0.142E-02 0.571169 0.957E-02 0.013207 0.223E-03 10464.6152 + 18 -263.590840 0.135E-02 0.570468 0.904E-02 0.013180 0.212E-03 10908.2303 + 19 -263.590743 0.128E-02 0.569556 0.859E-02 0.013172 0.200E-03 11526.6917 + 20 -263.591076 0.126E-02 0.571635 0.841E-02 0.013226 0.197E-03 12172.3952 + 21 -263.590812 0.122E-02 0.569980 0.817E-02 0.013183 0.192E-03 12265.6117 + 22 -263.591345 0.128E-02 0.572760 0.828E-02 0.013283 0.209E-03 12718.7468 + 23 -263.590967 0.129E-02 0.570228 0.831E-02 0.013226 0.209E-03 12910.1913 + 24 -263.590969 0.123E-02 0.570185 0.795E-02 0.013229 0.200E-03 13384.7213 + 25 -263.590790 0.119E-02 0.568849 0.774E-02 0.013203 0.193E-03 13644.6597 + 26 -263.590442 0.120E-02 0.566796 0.772E-02 0.013146 0.195E-03 13756.8062 + 27 -263.590982 0.128E-02 0.569687 0.798E-02 0.013243 0.212E-03 14361.4001 + 28 -263.590859 0.124E-02 0.568637 0.776E-02 0.013232 0.204E-03 14956.5767 + 29 -263.590943 0.120E-02 0.569204 0.751E-02 0.013246 0.198E-03 15511.3552 + 30 -263.590817 0.116E-02 0.568165 0.733E-02 0.013230 0.192E-03 16078.2302 + 31 -263.590877 0.113E-02 0.568552 0.710E-02 0.013238 0.185E-03 16193.1562 + 32 -263.591005 0.110E-02 0.569149 0.690E-02 0.013263 0.181E-03 16726.8900 + 33 -263.591102 0.107E-02 0.570050 0.674E-02 0.013272 0.176E-03 16928.2407 + 34 -263.591248 0.105E-02 0.571259 0.666E-02 0.013289 0.171E-03 17490.5303 + 35 -263.591300 0.102E-02 0.572006 0.651E-02 0.013288 0.166E-03 17731.9200 + 36 -263.591313 0.988E-03 0.572048 0.632E-02 0.013291 0.162E-03 17926.2689 diff --git a/output/pyrimidine.nofci2.out b/output/pyrimidine.nofci2.out new file mode 100644 index 0000000..5ecfbba --- /dev/null +++ b/output/pyrimidine.nofci2.out @@ -0,0 +1,1592 @@ +Master : irene5778 +Slaves : irene5794,irene5791,irene5784,irene5793,irene5792,irene5785,irene5798,irene5787,irene5797,irene5789,irene5782,irene5795,irene5788,irene5786,irene5783,irene5796,irene5780,irene5790,irene5781 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrimidine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:50:54 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrimidine + + +Task server running : tcp://10.131.12.197:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000274 s ] [ CPU TIME: 0.029916 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016411 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044321 s ] [ CPU TIME: 0.266723 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016670 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094499 s ] [ CPU TIME: 6.637424 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016670 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100052 s ] [ CPU TIME: 7.343448 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016670 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102277 s ] [ CPU TIME: 7.625193 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108791 s ] [ CPU TIME: 8.446457 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109691 s ] [ CPU TIME: 8.561227 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110603 s ] [ CPU TIME: 8.677342 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121555 s ] [ CPU TIME: 10.026293 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017067 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126554 s ] [ CPU TIME: 10.637587 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017101 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139281 s ] [ CPU TIME: 12.202841 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017101 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140558 s ] [ CPU TIME: 12.365733 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017265 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.240575 s ] [ CPU TIME: 25.056772 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.750175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304788 s ] [ CPU TIME: 29.111156 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019966 GB ] [ VIRT MEM : 8.756184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.307563 s ] [ CPU TIME: 29.169781 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.324524 s ] [ CPU TIME: 31.249956 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020012 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.330310 s ] [ CPU TIME: 31.985870 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.020027 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.341519 s ] [ CPU TIME: 33.409737 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0780 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 112.389907836914 MB + Number of AO integrals : 9723683 + cpu time : 348.333615000000 s + wall time : 3.15699601173401 s ( x 110.337046263380 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.158283 GB ] [ VIRT MEM : 8.944275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.260859 s ] [ CPU TIME: 356.008229 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083942 GB ] [ VIRT MEM : 12.848122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.472082 s ] [ CPU TIME: 376.649215 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.084171 GB ] [ VIRT MEM : 12.848122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.473054 s ] [ CPU TIME: 376.777473 s ] <<<<< .. + + 11.81818 % in 2.90605115890503 s 143.759246826172 MB + Molecular integrals provided: + Size of MO map 144.126773834229 MB + Number of MO integrals: 7814772 + cpu time : 364.355832000000 s + wall time : 3.66460895538330 s ( x 99.4255693952726 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.646259 GB ] [ VIRT MEM : 9.552773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.926829 s ] [ CPU TIME: 720.682278 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.646259 GB ] [ VIRT MEM : 9.552773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.928883 s ] [ CPU TIME: 720.943637 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.646259 GB ] [ VIRT MEM : 9.552773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.934127 s ] [ CPU TIME: 721.610132 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.646259 GB ] [ VIRT MEM : 9.552773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.934848 s ] [ CPU TIME: 721.703693 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.156036 GB ] [ VIRT MEM : 12.302780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.144793 s ] [ CPU TIME: 2403.369334 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 12.990288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.885946 s ] [ CPU TIME: 2876.198165 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 12.990288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.886588 s ] [ CPU TIME: 2876.198458 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.781357 GB ] [ VIRT MEM : 12.990288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.887128 s ] [ CPU TIME: 2876.198703 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1364514 +* Number of unique beta determinants 1365059 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.966938 GB ] [ VIRT MEM : 24.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.509136 s ] [ CPU TIME: 4329.132175 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.966965 GB ] [ VIRT MEM : 24.774723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.513160 s ] [ CPU TIME: 4329.646723 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.966965 GB ] [ VIRT MEM : 24.774727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.522092 s ] [ CPU TIME: 4330.780978 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.976196 GB ] [ VIRT MEM : 24.834854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.607476 s ] [ CPU TIME: 4341.556136 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.976341 GB ] [ VIRT MEM : 24.834854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.644998 s ] [ CPU TIME: 4346.359817 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.976341 GB ] [ VIRT MEM : 24.834854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.645750 s ] [ CPU TIME: 4346.453277 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 10.978657 GB ] [ VIRT MEM : 24.834854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.738351 s ] [ CPU TIME: 4358.250238 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 13.124634 GB ] [ VIRT MEM : 27.065735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.144986 s ] [ CPU TIME: 49868.804728 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.124634 GB ] [ VIRT MEM : 27.065735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.145278 s ] [ CPU TIME: 49868.846431 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402204424 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 13.124634 GB ] [ VIRT MEM : 27.065735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.146498 s ] [ CPU TIME: 49869.001988 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.468479 GB ] [ VIRT MEM : 29.643879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.435160 s ] [ CPU TIME: 49939.358812 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.468605 GB ] [ VIRT MEM : 29.643879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.982719 s ] [ CPU TIME: 49965.094498 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.877851 s ] [ CPU TIME: 50195.101097 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.879790 s ] [ CPU TIME: 50195.101445 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.880817 s ] [ CPU TIME: 50195.101717 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.881490 s ] [ CPU TIME: 50195.101978 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.882326 s ] [ CPU TIME: 50195.102454 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.884085 s ] [ CPU TIME: 50195.102770 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.886023 s ] [ CPU TIME: 50195.103086 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.702980 GB ] [ VIRT MEM : 31.018883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.887100 s ] [ CPU TIME: 50195.103356 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.082863 GB ] [ VIRT MEM : 29.635853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.988884 s ] [ CPU TIME: 50201.730505 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.332787 GB ] [ VIRT MEM : 31.010857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 647.339413 s ] [ CPU TIME: 50224.239788 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 647.684816 s ] [ CPU TIME: 50268.426097 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 647.685726 s ] [ CPU TIME: 50268.543892 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 647.686491 s ] [ CPU TIME: 50268.641091 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 647.687643 s ] [ CPU TIME: 50268.788017 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.630920 GB ] [ VIRT MEM : 31.354610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 647.687905 s ] [ CPU TIME: 50268.822538 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.91524820029736 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5057430602 0.007091 0.961E-10 + 1 -263.5057430605 0.007091 0.315E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 45.223087 GB ] [ VIRT MEM : 89.248348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1431.737575 s ] [ CPU TIME: 127453.979850 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.035530 GB ] [ VIRT MEM : 32.529579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1433.021267 s ] [ CPU TIME: 127455.263384 s ] <<<<< .. + +* Energy of state 1 -263.5057430604788 +* S^2 of state 1 0.7090804355356825E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 16.465630 GB ] [ VIRT MEM : 30.810822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.524070 s ] [ CPU TIME: 129558.173871 s ] <<<<< .. + +* Number of generators 41942992 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 18.184448 GB ] [ VIRT MEM : 32.701458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1651.993211 s ] [ CPU TIME: 129559.642459 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 18.502537 GB ] [ VIRT MEM : 33.045212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1652.369707 s ] [ CPU TIME: 129607.778943 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 18.502537 GB ] [ VIRT MEM : 33.045212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1652.387736 s ] [ CPU TIME: 129610.072285 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.069168 GB ] [ VIRT MEM : 27.725380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1664.422145 s ] [ CPU TIME: 130100.921281 s ] <<<<< .. + +* Number of selectors 41942992 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.704224 GB ] [ VIRT MEM : 33.537907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1666.753779 s ] [ CPU TIME: 130127.970978 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5057430604788 + +.. >>>>> [ RES MEM : 25.622196 GB ] [ VIRT MEM : 37.760414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1684.670882 s ] [ CPU TIME: 132108.036285 s ] <<<<< .. + +* Number of generators 41942992 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.622196 GB ] [ VIRT MEM : 37.760414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1685.533681 s ] [ CPU TIME: 132108.898917 s ] <<<<< .. + +* Number of selectors 41942992 +* pt2_n_tasks_max 870 +* Number of tasks 43599308 +* Number of fragmented tasks 32963 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763618707657 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 58.496361 GB ] [ VIRT MEM : 82.914383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1794.582274 s ] [ CPU TIME: 133795.016351 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 73.140331 GB ] [ VIRT MEM : 105.459301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1800.613748 s ] [ CPU TIME: 134529.848453 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 73.147633 GB ] [ VIRT MEM : 105.459301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1800.614816 s ] [ CPU TIME: 134529.988164 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 73.154179 GB ] [ VIRT MEM : 105.459301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1800.615758 s ] [ CPU TIME: 134530.109479 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 73.164249 GB ] [ VIRT MEM : 105.494461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1800.617373 s ] [ CPU TIME: 134530.312374 s ] <<<<< .. + + 3 -263.587998 0.699E-03 0.550419 0.446E-02 0.012762 0.980E-04 1498.5832 + 4 -263.589438 0.165E-02 0.561494 0.126E-01 0.012980 0.249E-03 1873.2374 + 5 -263.590311 0.156E-02 0.569236 0.126E-01 0.013065 0.209E-03 2232.6886 + 6 -263.590823 0.137E-02 0.574206 0.114E-01 0.013095 0.171E-03 2580.2042 + 7 -263.591087 0.118E-02 0.574231 0.956E-02 0.013178 0.167E-03 2913.3604 + 8 -263.591049 0.102E-02 0.572308 0.845E-02 0.013226 0.153E-03 3281.4095 + 9 -263.591521 0.102E-02 0.575307 0.804E-02 0.013300 0.155E-03 3615.5739 + 10 -263.592277 0.120E-02 0.580458 0.892E-02 0.013405 0.176E-03 3731.4527 + 11 -263.591688 0.124E-02 0.576275 0.912E-02 0.013324 0.179E-03 3834.8968 + 12 -263.592081 0.120E-02 0.578758 0.868E-02 0.013386 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0.578371 0.119E-02 0.013457 0.292E-04 32322.6583 + 1066 -263.592330 0.181E-03 0.578373 0.119E-02 0.013456 0.292E-04 32350.5360 + 1067 -263.592329 0.181E-03 0.578365 0.118E-02 0.013456 0.291E-04 32380.1923 + 1070 -263.592333 0.181E-03 0.578396 0.118E-02 0.013457 0.291E-04 32396.1406 + 1072 -263.592336 0.181E-03 0.578414 0.118E-02 0.013457 0.291E-04 32412.1652 + 1075 -263.592352 0.181E-03 0.578516 0.118E-02 0.013460 0.291E-04 32455.3152 + 1076 -263.592349 0.181E-03 0.578500 0.118E-02 0.013459 0.291E-04 32468.9165 + 1077 -263.592348 0.181E-03 0.578499 0.118E-02 0.013459 0.290E-04 32488.0466 + 1078 -263.592342 0.180E-03 0.578458 0.118E-02 0.013458 0.290E-04 32502.0545 + 1080 -263.592341 0.180E-03 0.578442 0.118E-02 0.013458 0.290E-04 32533.5620 + 1082 -263.592347 0.180E-03 0.578485 0.118E-02 0.013459 0.290E-04 32550.0812 + 1084 -263.592346 0.180E-03 0.578485 0.117E-02 0.013459 0.289E-04 32554.5445 + 1085 -263.592346 0.180E-03 0.578486 0.117E-02 0.013459 0.289E-04 32565.9223 + 1088 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32796.6023 + 1112 -263.592408 0.177E-03 0.578967 0.116E-02 0.013466 0.284E-04 32816.4525 + 1113 -263.592404 0.177E-03 0.578939 0.116E-02 0.013466 0.284E-04 32819.6262 + 1115 -263.592390 0.177E-03 0.578858 0.116E-02 0.013464 0.284E-04 32826.2174 + 1117 -263.592394 0.176E-03 0.578867 0.115E-02 0.013464 0.284E-04 32848.5094 + 1118 -263.592389 0.176E-03 0.578835 0.115E-02 0.013464 0.284E-04 32859.9535 + 1119 -263.592395 0.176E-03 0.578867 0.115E-02 0.013465 0.284E-04 32886.2003 + 1120 -263.592386 0.176E-03 0.578812 0.115E-02 0.013463 0.284E-04 32888.5823 + 1122 -263.592413 0.177E-03 0.578992 0.116E-02 0.013468 0.285E-04 32905.1286 + 1123 -263.592420 0.177E-03 0.579037 0.116E-02 0.013469 0.285E-04 32923.8761 + 1127 -263.592436 0.177E-03 0.579117 0.116E-02 0.013472 0.285E-04 32968.7510 + 1128 -263.592443 0.177E-03 0.579159 0.116E-02 0.013473 0.285E-04 32985.7808 + 1130 -263.592445 0.177E-03 0.579177 0.115E-02 0.013473 0.284E-04 32996.9061 + 1133 -263.592450 0.176E-03 0.579217 0.115E-02 0.013474 0.284E-04 33017.8157 + 1136 -263.592438 0.176E-03 0.579142 0.115E-02 0.013472 0.283E-04 33031.3091 + 1138 -263.592445 0.176E-03 0.579175 0.115E-02 0.013473 0.283E-04 33042.1315 + 1139 -263.592448 0.176E-03 0.579178 0.115E-02 0.013474 0.283E-04 33050.2635 + 1140 -263.592451 0.176E-03 0.579200 0.115E-02 0.013474 0.282E-04 33057.9960 + 1141 -263.592444 0.176E-03 0.579160 0.115E-02 0.013473 0.282E-04 33064.2550 + 1142 -263.592454 0.176E-03 0.579211 0.115E-02 0.013475 0.283E-04 33082.1942 + 1143 -263.592456 0.176E-03 0.579232 0.115E-02 0.013475 0.282E-04 33085.8979 + 1144 -263.592461 0.175E-03 0.579260 0.115E-02 0.013476 0.282E-04 33093.8918 + 1149 -263.592453 0.175E-03 0.579209 0.114E-02 0.013475 0.281E-04 33145.2349 + 1150 -263.592447 0.175E-03 0.579165 0.114E-02 0.013474 0.281E-04 33157.1564 + 1151 -263.592448 0.175E-03 0.579176 0.114E-02 0.013474 0.281E-04 33164.8492 + 1154 -263.592444 0.174E-03 0.579132 0.114E-02 0.013474 0.280E-04 33182.8387 + 1155 -263.592440 0.174E-03 0.579101 0.114E-02 0.013473 0.280E-04 33199.2422 + 1156 -263.592441 0.174E-03 0.579111 0.114E-02 0.013473 0.280E-04 33206.1989 + 1157 -263.592443 0.174E-03 0.579129 0.114E-02 0.013474 0.280E-04 33211.5233 + 1158 -263.592459 0.175E-03 0.579236 0.114E-02 0.013476 0.281E-04 33222.6038 + 1159 -263.592457 0.174E-03 0.579229 0.114E-02 0.013476 0.280E-04 33234.5739 + 1163 -263.592449 0.174E-03 0.579194 0.113E-02 0.013474 0.280E-04 33261.6733 + 1167 -263.592454 0.173E-03 0.579223 0.113E-02 0.013475 0.279E-04 33308.4442 + 1168 -263.592463 0.173E-03 0.579274 0.113E-02 0.013476 0.279E-04 33394.2289 + 1187 -263.592479 0.173E-03 0.579395 0.113E-02 0.013479 0.279E-04 33400.1201 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.347870375754444E-002 + ------- + +.. >>>>> [ RES MEM : 31.910809 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35261.716436 s ] [ CPU TIME: 4390265.343106 s ] <<<<< .. + +* Number of generators 41942992 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.910809 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35262.634255 s ] [ CPU TIME: 4390266.260746 s ] <<<<< .. + +* Number of selectors 41942992 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9024892471925696 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.50574306 +# PT2 -0.08673608 0.00017301 +# rPT2 -0.08558254 0.00017071 +# +# E+PT2 -263.59247914 0.00017301 +# E+rPT2 -263.59132560 0.00017071 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 7.090804355356825E-003 + E = -263.505743060479 + Variance = 0.579394592911310 +/- 1.128209629333653E-003 + PT norm = 0.116097819779462 +/- 1.199542517729284E-004 + PT2 = -8.673607678238168E-002 +/- 1.730136174606785E-004 + rPT2 = -8.558253514435134E-002 +/- 1.707126324600786E-004 + E+PT2 = -263.592479137261 +/- 1.730136174606785E-004 + E+rPT2 = -263.591325595623 +/- 1.707126324600786E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 33.473324 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35286.334519 s ] [ CPU TIME: 4392956.014001 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 = 209.251540220442 + Ven = -1032.63487197724 + Vee = 296.609591280339 + Vecp = 0.000000000000000E+000 + T = 263.267997415983 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 33.473351 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35357.387175 s ] [ CPU TIME: 4402049.988371 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 33.473354 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35357.402075 s ] [ CPU TIME: 4402051.875104 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 33.473354 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35357.499070 s ] [ CPU TIME: 4402064.188721 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 33.473354 GB ] [ VIRT MEM : 45.814098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35357.967501 s ] [ CPU TIME: 4402101.925608 s ] <<<<< .. + +* Number of unique alpha determinants 2323856 +* Number of unique beta determinants 2324775 + +.. >>>>> [ RES MEM : 44.946072 GB ] [ VIRT MEM : 62.981319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37058.961903 s ] [ CPU TIME: 4569996.316103 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 129.7027341723442 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5057430605 0.007091 0.227E-02 + 1 -263.5184614454 0.006777 0.256E-03 + 2 -263.5187225249 0.006772 0.146E-04 + 3 -263.5187636722 0.006818 0.197E-05 + 4 -263.5187702522 0.006830 0.466E-06 + 5 -263.5187717014 0.006820 0.962E-07 + 6 -263.5187720044 0.006813 0.241E-07 + 7 -263.5187720811 0.006812 0.565E-08 + 8 -263.5187721001 0.006811 0.120E-08 + 9 -263.5187721042 0.006811 0.288E-09 + 10 -263.5187721051 0.006811 0.671E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 131.927975 GB ] [ VIRT MEM : 175.098679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52659.838073 s ] [ CPU TIME: 6104095.955208 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.802971 GB ] [ VIRT MEM : 61.661160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52667.332157 s ] [ CPU TIME: 6104103.444770 s ] <<<<< .. + +* Energy of state 1 -263.5187721050881 +* S^2 of state 1 0.6810524959391979E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 43.795589 GB ] [ VIRT MEM : 61.661160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53071.709545 s ] [ CPU TIME: 6107653.803858 s ] <<<<< .. + +* Number of generators 83885969 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.631817 GB ] [ VIRT MEM : 55.318764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53101.544355 s ] [ CPU TIME: 6108574.514468 s ] <<<<< .. + +* Number of selectors 83885969 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5187721050881 + +.. >>>>> [ RES MEM : 54.309769 GB ] [ VIRT MEM : 68.791256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53153.240790 s ] [ CPU TIME: 6113459.797715 s ] <<<<< .. + +* Number of generators 83885969 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 54.309769 GB ] [ VIRT MEM : 68.791256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53155.211576 s ] [ CPU TIME: 6113461.768264 s ] <<<<< .. + +* Number of selectors 83885969 +* pt2_n_tasks_max 870 +* Number of tasks 85586551 +* Number of fragmented tasks 33763 +* Number of threads for PT2 128 +* Memory (Gb) 67.16107151146979 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.590597 0.381E-02 0.498844 0.249E-01 0.010783 0.594E-03 3181.0406 + 4 -263.595748 0.620E-02 0.532634 0.406E-01 0.011565 0.945E-03 3958.8483 + 5 -263.598074 0.531E-02 0.548619 0.352E-01 0.011901 0.800E-03 4642.6855 + 6 -263.597978 0.427E-02 0.547603 0.283E-01 0.011906 0.644E-03 5432.9440 + 7 -263.599020 0.374E-02 0.555116 0.250E-01 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/dev/null +++ b/output/pyrimidine.scf.out @@ -0,0 +1,361 @@ +Date: 11/05/2021 17:27:40 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrimidine + + +Task server running : tcp://10.131.16.60:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001194 s ] [ CPU TIME: 0.029410 s ] <<<<< .. + +* mo_num 104 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059840 s ] [ CPU TIME: 1.189661 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060790 s ] [ CPU TIME: 1.313366 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066248 s ] [ CPU TIME: 1.996181 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067330 s ] [ CPU TIME: 2.134426 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017204 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068128 s ] [ CPU TIME: 2.238884 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017262 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073302 s ] [ CPU TIME: 2.833448 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017300 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078124 s ] [ CPU TIME: 3.417890 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017323 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.323801 s ] [ CPU TIME: 27.898315 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329267 s ] [ CPU TIME: 28.581171 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.339935 s ] [ CPU TIME: 29.940517 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017494 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.343989 s ] [ CPU TIME: 30.456262 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.379437 s ] [ CPU TIME: 34.958932 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017509 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.499660 s ] [ CPU TIME: 50.225616 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0780 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.611003 s ] [ CPU TIME: 64.320667 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.611790 s ] [ CPU TIME: 64.423946 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.615057 s ] [ CPU TIME: 64.841426 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.627450 s ] [ CPU TIME: 66.415564 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.632998 s ] [ CPU TIME: 67.124331 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.644551 s ] [ CPU TIME: 68.591890 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021122 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.645656 s ] [ CPU TIME: 68.732886 s ] <<<<< .. + + AO map initialized : 18638565 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.647137 s ] [ CPU TIME: 68.921744 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.889275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.648289 s ] [ CPU TIME: 69.066895 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024605 GB ] [ VIRT MEM : 9.030079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.717982 s ] [ CPU TIME: 74.005444 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 112.389907836914 MB + Number of AO integrals : 9723683 + cpu time : 329.765001000000 s + wall time : 3.28495407104492 s ( x 100.386487563616 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.950380 s ] [ CPU TIME: 400.948059 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.950664 s ] [ CPU TIME: 400.990191 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402204424 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.954166 s ] [ CPU TIME: 401.434280 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.955079 s ] [ CPU TIME: 401.550536 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.204895 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.956031 s ] [ CPU TIME: 401.672043 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.209106 GB ] [ VIRT MEM : 9.274677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.960781 s ] [ CPU TIME: 402.271527 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215317 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.009310 s ] [ CPU TIME: 408.477471 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.117021 s ] [ CPU TIME: 422.264209 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.118026 s ] [ CPU TIME: 422.392281 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.119028 s ] [ CPU TIME: 422.519875 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.215630 GB ] [ VIRT MEM : 9.286777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.120417 s ] [ CPU TIME: 422.696550 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.218147 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.126794 s ] [ CPU TIME: 423.500483 s ] <<<<< .. + + Energy of the guess = -262.713652798668 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -262.7136527987 -0.0000000000 0.0000032419 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.218586 GB ] [ VIRT MEM : 9.289501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.448199 s ] [ CPU TIME: 464.621587 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.221596 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.067069 s ] [ CPU TIME: 515.278666 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.5759793811 + 2 -15.5759539148 + 3 -11.3169274506 + 4 -11.3023371822 + 5 -11.3023228872 + 6 -11.2526842012 + 7 -1.3129739958 + 8 -1.1958447635 + 9 -1.0756191777 + 10 -0.8945344481 + 11 -0.8899925984 + 12 -0.7374093738 + 13 -0.6990828607 + 14 -0.6501930800 + 15 -0.5935439684 + 16 -0.5840847101 + 17 -0.5736495478 + 18 -0.4705657903 + 19 -0.4185415358 + 20 -0.4125800054 + 21 -0.3756251479 + 22 0.1040398147 + 23 0.1183882333 + 24 0.1859769290 + 25 0.2218801976 + 26 0.2311306290 + 27 0.2477014035 + 28 0.3278196643 + 29 0.3809721201 + 30 0.3812202897 + 31 0.4697602890 + 32 0.4942718354 + 33 0.5085698675 + 34 0.5376871016 + 35 0.6467851406 + 36 0.6524370626 + 37 0.6941554698 + 38 0.7150148544 + 39 0.7155611946 + 40 0.7254086304 + 41 0.7279465616 + 42 0.7437357714 + 43 0.8141945223 + 44 0.8192135204 + 45 0.8315913311 + 46 0.9180289986 + 47 0.9473371606 + 48 0.9493493025 + 49 0.9783666677 + 50 1.0591028127 + 51 1.0675974517 + 52 1.0733594781 + 53 1.0895810537 + 54 1.1429913153 + 55 1.1543594651 + 56 1.1886866465 + 57 1.1887705517 + 58 1.2305866766 + 59 1.2521704234 + 60 1.2969231054 + 61 1.3007307388 + 62 1.3043982742 + 63 1.3695630585 + 64 1.4133059902 + 65 1.5147297540 + 66 1.5225397319 + 67 1.5602856588 + 68 1.6820371845 + 69 1.7226834768 + 70 1.7612739374 + 71 1.7642788232 + 72 1.8150386133 + 73 1.8162313701 + 74 1.9016464809 + 75 1.9047240153 + 76 1.9301048017 + 77 1.9355031436 + 78 1.9889000112 + 79 1.9896433709 + 80 2.0450987303 + 81 2.1037451646 + 82 2.1414498190 + 83 2.1488653835 + 84 2.2511999094 + 85 2.2653356288 + 86 2.3093795349 + 87 2.4050570281 + 88 2.4580452218 + 89 2.4715554327 + 90 2.4962365993 + 91 2.5115853311 + 92 2.5724903323 + 93 2.6782369531 + 94 2.7466128442 + 95 2.8079618790 + 96 2.8887165007 + 97 2.8972407201 + 98 3.0227196659 + 99 3.0677904507 + 100 3.1341246145 + 101 3.2129952334 + 102 3.2756864089 + 103 3.3000758592 + 104 3.7717393568 +======== ================ + + +.. >>>>> [ RES MEM : 0.223614 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.078811 s ] [ CPU TIME: 516.776554 s ] <<<<< .. + +* SCF energy -262.7136527987175 + +.. >>>>> [ RES MEM : 0.227406 GB ] [ VIRT MEM : 9.291584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.340825 s ] [ CPU TIME: 579.354283 s ] <<<<< .. + +Wall time: 0:00:14 + diff --git a/output/pyrrole.fci.out b/output/pyrrole.fci.out new file mode 100644 index 0000000..8b582cd --- /dev/null +++ b/output/pyrrole.fci.out @@ -0,0 +1,4476 @@ +Master : irene4017 +Slaves : irene4019,irene4021,irene4020,irene4018 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrrole + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:27:54 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrrole + + +Task server running : tcp://10.131.0.18:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.024023 s ] <<<<< .. + +* mo_num 95 + MO map initialized: 10399080 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016350 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046591 s ] [ CPU TIME: 0.727028 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094399 s ] [ CPU TIME: 6.800868 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100072 s ] [ CPU TIME: 7.520357 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105371 s ] [ CPU TIME: 8.195634 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137875 s ] [ CPU TIME: 12.317812 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138636 s ] [ CPU TIME: 12.415048 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139425 s ] [ CPU TIME: 12.515487 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144692 s ] [ CPU TIME: 13.134352 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148617 s ] [ CPU TIME: 13.616093 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016975 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153267 s ] [ CPU TIME: 14.152600 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016975 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154506 s ] [ CPU TIME: 14.310899 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017155 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158066 s ] [ CPU TIME: 14.753938 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.750160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.208618 s ] [ CPU TIME: 18.035925 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.211438 s ] [ CPU TIME: 18.135148 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.215588 s ] [ CPU TIME: 18.662449 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.219125 s ] [ CPU TIME: 19.111437 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.222135 s ] [ CPU TIME: 19.494335 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.121457 0.331670 +C 6.000000 0.000000 -1.121457 0.331670 +C 6.000000 0.000000 0.712108 -0.981660 +C 6.000000 0.000000 -0.712108 -0.981660 +N 7.000000 0.000000 0.000000 1.116217 +H 1.000000 0.000000 0.000000 2.118071 +H 1.000000 0.000000 2.104265 0.766408 +H 1.000000 0.000000 -2.104265 0.766408 +H 1.000000 0.000000 1.358539 -1.840675 +H 1.000000 0.000000 -1.358539 -1.840675 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0019 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 79.9365100860596 MB + Number of AO integrals : 6728921 + cpu time : 236.068102000000 s + wall time : 2.19999909400940 s ( x 107.303726916440 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122650 GB ] [ VIRT MEM : 8.905060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.352970 s ] [ CPU TIME: 244.306396 s ] <<<<< .. + + Read mo_coef + Buffers : 29.57607 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.761559 GB ] [ VIRT MEM : 11.126198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.467743 s ] [ CPU TIME: 250.682905 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.762566 GB ] [ VIRT MEM : 11.126198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.468418 s ] [ CPU TIME: 250.772954 s ] <<<<< .. + + 2.000000 % in 2.55788612365723 s 99.9037971496582 MB + Molecular integrals provided: + Size of MO map 99.9037971496582 MB + Number of MO integrals: 5440788 + cpu time : 282.168424000000 s + wall time : 3.02094221115112 s ( x 93.4041117895070 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.521439 GB ] [ VIRT MEM : 9.425426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.334682 s ] [ CPU TIME: 527.486867 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.521439 GB ] [ VIRT MEM : 9.425426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.418348 s ] [ CPU TIME: 538.112581 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.521439 GB ] [ VIRT MEM : 9.425426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.438957 s ] [ CPU TIME: 540.731070 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.521439 GB ] [ VIRT MEM : 9.425426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.442643 s ] [ CPU TIME: 541.199392 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.677723 GB ] [ VIRT MEM : 9.597305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.542280 s ] [ CPU TIME: 550.374302 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.716736 GB ] [ VIRT MEM : 9.640278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.564606 s ] [ CPU TIME: 550.385562 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.716736 GB ] [ VIRT MEM : 9.640278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.565283 s ] [ CPU TIME: 550.385834 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462719 GB ] [ VIRT MEM : 11.762447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.752416 s ] [ CPU TIME: 574.300798 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462719 GB ] [ VIRT MEM : 11.762447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.753170 s ] [ CPU TIME: 574.401232 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462719 GB ] [ VIRT MEM : 11.762447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.761693 s ] [ CPU TIME: 575.484983 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.470207 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.799000 s ] [ CPU TIME: 580.229872 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.470207 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.824595 s ] [ CPU TIME: 583.505659 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.470207 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.825364 s ] [ CPU TIME: 583.603589 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471848 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.866838 s ] [ CPU TIME: 588.900292 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471848 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.889292 s ] [ CPU TIME: 591.752554 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.471848 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.889531 s ] [ CPU TIME: 591.784005 s ] <<<<< .. + +* Nuclear repulsion energy 161.2755758666519 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471848 GB ] [ VIRT MEM : 11.822556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.905206 s ] [ CPU TIME: 593.774569 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.764763 GB ] [ VIRT MEM : 12.144840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.408091 s ] [ CPU TIME: 636.690679 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.144974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.963104 s ] [ CPU TIME: 667.334774 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.963975 s ] [ CPU TIME: 667.449392 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.964685 s ] [ CPU TIME: 667.540328 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.965371 s ] [ CPU TIME: 667.628080 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.966180 s ] [ CPU TIME: 667.730023 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.966839 s ] [ CPU TIME: 667.815327 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.967533 s ] [ CPU TIME: 667.902861 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.968256 s ] [ CPU TIME: 667.994859 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.968987 s ] [ CPU TIME: 668.089781 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.765125 GB ] [ VIRT MEM : 12.316853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.969684 s ] [ CPU TIME: 668.176851 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.805264 GB ] [ VIRT MEM : 12.357948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.984690 s ] [ CPU TIME: 669.992120 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.805473 GB ] [ VIRT MEM : 12.357948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.985138 s ] [ CPU TIME: 670.048523 s ] <<<<< .. + +* Energy of state 1 -208.8286146930022 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.805557 GB ] [ VIRT MEM : 12.358139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.066930 s ] [ CPU TIME: 680.476725 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.805557 GB ] [ VIRT MEM : 12.358139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.067612 s ] [ CPU TIME: 680.567808 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.805557 GB ] [ VIRT MEM : 12.358139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.068358 s ] [ CPU TIME: 680.662758 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.805557 GB ] [ VIRT MEM : 12.358139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.069127 s ] [ CPU TIME: 680.759596 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.806000 GB ] [ VIRT MEM : 12.916756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.069703 s ] [ CPU TIME: 680.835266 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.806229 GB ] [ VIRT MEM : 13.174675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.070653 s ] [ CPU TIME: 680.956218 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8286146930022 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 90 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809250 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.677527 s ] [ CPU TIME: 728.938505 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809456 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.774184 s ] [ CPU TIME: 729.034284 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809456 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.774950 s ] [ CPU TIME: 729.034542 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809456 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.790789 s ] [ CPU TIME: 729.034783 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.809456 GB ] [ VIRT MEM : 13.389526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.791372 s ] [ CPU TIME: 729.035015 s ] <<<<< .. + + Overlap of perturbed states: + 0.421811915366375 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1925790293742351E-11 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.82861469 +# PT2 -0.86033424 0.00000000 +# rPT2 -0.60509708 0.00000000 +# +# E+PT2 -209.68894893 0.00000000 +# E+rPT2 -209.43371177 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.828614693002 + Variance = 2.27930173886786 +/- 0.000000000000000E+000 + PT norm = 0.649470488449148 +/- 0.000000000000000E+000 + PT2 = -0.860334240666221 +/- 0.000000000000000E+000 + rPT2 = -0.605097081666058 +/- 0.000000000000000E+000 + E+PT2 = -209.688948933668 +/- 0.000000000000000E+000 + E+rPT2 = -209.433711774668 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.807907 GB ] [ VIRT MEM : 13.389530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.063594 s ] [ CPU TIME: 729.307509 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 = 161.275575866652 + Ven = -809.776236573897 + Vee = 231.032965541548 + Vecp = 0.000000000000000E+000 + T = 208.639080472696 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.814510 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.235726 s ] [ CPU TIME: 751.083616 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.814514 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.239089 s ] [ CPU TIME: 751.509924 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.814514 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.242922 s ] [ CPU TIME: 751.992411 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.814514 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.315526 s ] [ CPU TIME: 761.190530 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.815441 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.510773 s ] [ CPU TIME: 786.175062 s ] <<<<< .. + +* Energy of state 1 -208.8473778554279 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.815651 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.001348 s ] [ CPU TIME: 815.361238 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.815651 GB ] [ VIRT MEM : 13.397358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.001751 s ] [ CPU TIME: 815.418889 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8473778554279 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.367583599306261 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3043946146642916E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.84737786 +# PT2 -0.81733084 0.00000000 +# rPT2 -0.59764598 0.00000000 +# +# E+PT2 -209.66470870 0.00000000 +# E+rPT2 -209.44502384 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.847377855428 + Variance = 2.24869873578749 +/- 0.000000000000000E+000 + PT norm = 0.606286730273937 +/- 0.000000000000000E+000 + PT2 = -0.817330844412529 +/- 0.000000000000000E+000 + rPT2 = -0.597645982905279 +/- 0.000000000000000E+000 + E+PT2 = -209.664708699840 +/- 0.000000000000000E+000 + E+rPT2 = -209.445023838333 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.733039536107 + Vee = 230.964112609446 + Vecp = 0.000000000000000E+000 + T = 208.645973204581 + + +Starting slaves + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6051 -210.35235437 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.034622 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.108558 s ] [ CPU TIME: 930.524663 s ] <<<<< .. + +* Energy of state 1 -208.8576555268958 +* S^2 of state 1 0.3966610132806458E-02 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.034740 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.211182 s ] [ CPU TIME: 1027.451396 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 6 + +.. >>>>> [ RES MEM : 2.034740 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.211811 s ] [ CPU TIME: 1027.513681 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8576555268958 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.337055700545943 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4667062589007530E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.85765553 +# PT2 -0.79315476 0.00000000 +# rPT2 -0.59320996 0.00000000 +# +# E+PT2 -209.65081028 0.00000000 +# E+rPT2 -209.45086548 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.966610132806458E-003 + E = -208.857655526896 + Variance = 2.23175664306418 +/- 0.000000000000000E+000 + PT norm = 0.580564983913035 +/- 0.000000000000000E+000 + PT2 = -0.793154755290851 +/- 0.000000000000000E+000 + rPT2 = -0.593209957496156 +/- 0.000000000000000E+000 + E+PT2 = -209.650810282187 +/- 0.000000000000000E+000 + E+rPT2 = -209.450865484392 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.704688169213 + Vee = 230.922973677120 + Vecp = 0.000000000000000E+000 + T = 208.648483098545 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5976 -210.23204284 + -0.6051 -210.31175019 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.034824 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.041427 s ] [ CPU TIME: 1112.603756 s ] <<<<< .. + +* Energy of state 1 -208.8665759064783 +* S^2 of state 1 0.8687852610986143E-03 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.034931 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.223748 s ] [ CPU TIME: 1246.466985 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + +.. >>>>> [ RES MEM : 2.034931 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.224189 s ] [ CPU TIME: 1246.525655 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8665759064783 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.323495191082549 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6080033970409332E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.86657591 +# PT2 -0.77609409 0.00000000 +# rPT2 -0.58639736 0.00000000 +# +# E+PT2 -209.64266999 0.00000000 +# E+rPT2 -209.45297327 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 8.687852610986143E-004 + E = -208.866575906478 + Variance = 2.21049446253625 +/- 0.000000000000000E+000 + PT norm = 0.568766376540095 +/- 0.000000000000000E+000 + PT2 = -0.776094088478323 +/- 0.000000000000000E+000 + rPT2 = -0.586397361854801 +/- 0.000000000000000E+000 + E+PT2 = -209.642669994957 +/- 0.000000000000000E+000 + E+rPT2 = -209.452973268333 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.725851273161 + Vee = 230.917627341532 + Vecp = 0.000000000000000E+000 + T = 208.666072158499 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5932 -209.63440176 + -0.5976 -209.84850006 + -0.6051 -210.07261723 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.038063 GB ] [ VIRT MEM : 13.633698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.809587 s ] [ CPU TIME: 1437.548746 s ] <<<<< .. + +* Energy of state 1 -208.8770329418567 +* S^2 of state 1 0.4327901421690382E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.038155 GB ] [ VIRT MEM : 13.633736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.514607 s ] [ CPU TIME: 1466.199333 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 18 +* Number of unique alpha determinants 18 + +.. >>>>> [ RES MEM : 2.038155 GB ] [ VIRT MEM : 13.633736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.515060 s ] [ CPU TIME: 1466.261251 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8770329418567 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.308708184541752 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7744481917524811E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.87703294 +# PT2 -0.75483474 0.00000000 +# rPT2 -0.57677850 0.00000000 +# +# E+PT2 -209.63186768 0.00000000 +# E+rPT2 -209.45381144 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 4.327901421690382E-003 + E = -208.877032941857 + Variance = 2.18274957678861 +/- 0.000000000000000E+000 + PT norm = 0.555615140670007 +/- 0.000000000000000E+000 + PT2 = -0.754834738406638 +/- 0.000000000000000E+000 + rPT2 = -0.576778496018152 +/- 0.000000000000000E+000 + E+PT2 = -209.631867680263 +/- 0.000000000000000E+000 + E+rPT2 = -209.453811437875 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.786836144592 + Vee = 230.933756924297 + Vecp = 0.000000000000000E+000 + T = 208.700470411786 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5864 -209.50407081 + -0.5932 -209.55395478 + -0.5976 -209.67021011 + -0.6051 -209.84885046 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.043243 GB ] [ VIRT MEM : 13.791836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.513386 s ] [ CPU TIME: 1684.118616 s ] <<<<< .. + +* Energy of state 1 -208.8897612000012 +* S^2 of state 1 0.7992317779529984E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.044212 GB ] [ VIRT MEM : 13.792019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.599594 s ] [ CPU TIME: 1792.101434 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 33 +* Number of unique alpha determinants 33 + +.. >>>>> [ RES MEM : 2.044529 GB ] [ VIRT MEM : 13.792019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.600112 s ] [ CPU TIME: 1792.169345 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8897612000012 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.292447431208909 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9746950748180118E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.88976120 +# PT2 -0.73177514 0.00000000 +# rPT2 -0.56619335 0.00000000 +# +# E+PT2 -209.62153634 0.00000000 +# E+rPT2 -209.45595455 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 7.992317779529984E-003 + E = -208.889761200001 + Variance = 2.15277271488035 +/- 0.000000000000000E+000 + PT norm = 0.540784089271226 +/- 0.000000000000000E+000 + PT2 = -0.731775142295695 +/- 0.000000000000000E+000 + rPT2 = -0.566193351176549 +/- 0.000000000000000E+000 + E+PT2 = -209.621536342297 +/- 0.000000000000000E+000 + E+rPT2 = -209.455954551178 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.807404793185 + Vee = 230.924926286099 + Vecp = 0.000000000000000E+000 + T = 208.717141440432 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5768 -209.57058846 + -0.5864 -209.53983603 + -0.5932 -209.55532863 + -0.5976 -209.62056440 + -0.6051 -209.73967175 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.050991 GB ] [ VIRT MEM : 13.969967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.657575 s ] [ CPU TIME: 1893.045571 s ] <<<<< .. + +* Energy of state 1 -208.9057332218759 +* S^2 of state 1 0.1327099065824186E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.051010 GB ] [ VIRT MEM : 13.969967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.155454 s ] [ CPU TIME: 1956.223252 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 69 +* Number of unique alpha determinants 69 + +.. >>>>> [ RES MEM : 2.051010 GB ] [ VIRT MEM : 13.969967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.155963 s ] [ CPU TIME: 1956.294328 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9057332218759 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.274752467074600 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1223481007998467 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.90573322 +# PT2 -0.70519571 0.00000000 +# rPT2 -0.55320208 0.00000000 +# +# E+PT2 -209.61092893 0.00000000 +# E+rPT2 -209.45893530 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.327099065824186E-002 + E = -208.905733221876 + Variance = 2.11576762181167 +/- 0.000000000000000E+000 + PT norm = 0.524168357567108 +/- 0.000000000000000E+000 + PT2 = -0.705195710894907 +/- 0.000000000000000E+000 + rPT2 = -0.553202075782795 +/- 0.000000000000000E+000 + E+PT2 = -209.610928932771 +/- 0.000000000000000E+000 + E+rPT2 = -209.458935297659 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.804106575890 + Vee = 230.896821023244 + Vecp = 0.000000000000000E+000 + T = 208.725976464119 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5662 -209.58586319 + -0.5768 -209.57936602 + -0.5864 -209.56031961 + -0.5932 -209.56436919 + -0.5976 -209.60262994 + -0.6051 -209.68115467 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.058369 GB ] [ VIRT MEM : 14.188889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.451891 s ] [ CPU TIME: 2082.254415 s ] <<<<< .. + +* Energy of state 1 -208.9277354577709 +* S^2 of state 1 0.2218594812951024E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.058258 GB ] [ VIRT MEM : 14.187344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.287212 s ] [ CPU TIME: 2157.958205 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 118 +* Number of unique alpha determinants 118 + +.. >>>>> [ RES MEM : 2.058350 GB ] [ VIRT MEM : 14.187344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.288343 s ] [ CPU TIME: 2158.107772 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9277354577709 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.254303354879858 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1563628017106880 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.92773546 +# PT2 -0.67079452 0.00000000 +# rPT2 -0.53479449 0.00000000 +# +# E+PT2 -209.59852998 0.00000000 +# E+rPT2 -209.46252994 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.218594812951024E-002 + E = -208.927735457771 + Variance = 2.06108605323378 +/- 0.000000000000000E+000 + PT norm = 0.504284993708773 +/- 0.000000000000000E+000 + PT2 = -0.670794518862827 +/- 0.000000000000000E+000 + rPT2 = -0.534794486718948 +/- 0.000000000000000E+000 + E+PT2 = -209.598529976634 +/- 0.000000000000000E+000 + E+rPT2 = -209.462529944490 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.792710283254 + Vee = 230.853329890917 + Vecp = 0.000000000000000E+000 + T = 208.736069067914 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5532 -209.56696498 + -0.5662 -209.57409038 + -0.5768 -209.57448265 + -0.5864 -209.56556728 + -0.5932 -209.56693627 + -0.5976 -209.58979950 + -0.6051 -209.64065749 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.073463 GB ] [ VIRT MEM : 14.745552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.155360 s ] [ CPU TIME: 2362.938456 s ] <<<<< .. + +* Energy of state 1 -208.9567585269052 +* S^2 of state 1 0.3198271317005590E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.073475 GB ] [ VIRT MEM : 14.745552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.252243 s ] [ CPU TIME: 2375.022309 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 205 +* Number of unique alpha determinants 205 + +.. >>>>> [ RES MEM : 2.073475 GB ] [ VIRT MEM : 14.745552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.252986 s ] [ CPU TIME: 2375.124578 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9567585269052 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.228830389905942 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2005810906023660 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.95675853 +# PT2 -0.62758721 0.00000000 +# rPT2 -0.51071915 0.00000000 +# +# E+PT2 -209.58434574 0.00000000 +# E+rPT2 -209.46747768 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.198271317005590E-002 + E = -208.956758526905 + Variance = 1.99361516913850 +/- 0.000000000000000E+000 + PT norm = 0.478362195314326 +/- 0.000000000000000E+000 + PT2 = -0.627587211290935 +/- 0.000000000000000E+000 + rPT2 = -0.510719149238303 +/- 0.000000000000000E+000 + E+PT2 = -209.584345738196 +/- 0.000000000000000E+000 + E+rPT2 = -209.467477676143 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.888535529837 + Vee = 230.871245070266 + Vecp = 0.000000000000000E+000 + T = 208.784956066014 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5348 -209.57243576 + -0.5532 -209.57025480 + -0.5662 -209.57270305 + -0.5768 -209.57319712 + -0.5864 -209.56846275 + -0.5932 -209.56886299 + -0.5976 -209.58267414 + =========== =================== + +* Number of unique alpha determinants 352 +* Number of unique beta determinants 352 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.046257 s ] [ CPU TIME: 2691.107707 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.136160 s ] [ CPU TIME: 2702.528361 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.137589 s ] [ CPU TIME: 2702.713439 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.138229 s ] [ CPU TIME: 2702.795087 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.139571 s ] [ CPU TIME: 2702.964746 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.075718 GB ] [ VIRT MEM : 14.761200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.139816 s ] [ CPU TIME: 2702.998317 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3784094005823135E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -208.9567585269 0.031983 0.197E-01 + 1 -208.9944458861 0.033371 0.264E-03 + 2 -208.9946989052 0.033838 0.382E-05 + 3 -208.9947045247 0.033798 0.462E-07 + 4 -208.9947045990 0.033790 0.739E-09 + 5 -208.9947046002 0.033791 0.953E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.076904 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.154883 s ] [ CPU TIME: 2704.921981 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.076904 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.155186 s ] [ CPU TIME: 2704.960610 s ] <<<<< .. + +* Energy of state 1 -208.9947046001560 +* S^2 of state 1 0.3379121936502087E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.077148 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.402940 s ] [ CPU TIME: 2736.041500 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 55 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.077148 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.456304 s ] [ CPU TIME: 2742.870231 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9947046001560 + +.. >>>>> [ RES MEM : 2.077255 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.496621 s ] [ CPU TIME: 2748.030699 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 55 + +.. >>>>> [ RES MEM : 2.077255 GB ] [ VIRT MEM : 14.762257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.546731 s ] [ CPU TIME: 2754.442626 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3322852998971939E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.569160 0.359E-03 1.902299 0.122E-02 0.199222 0.115E-03 1.2811 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.199293074975730 + ------- + +.. >>>>> [ RES MEM : 2.097157 GB ] [ VIRT MEM : 14.806114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.363285 s ] [ CPU TIME: 2968.788112 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 55 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.097157 GB ] [ VIRT MEM : 14.806114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.413256 s ] [ CPU TIME: 2975.179123 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2574083153433468 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.99470460 +# PT2 -0.57464030 0.00010667 +# rPT2 -0.47914918 0.00008894 +# +# E+PT2 -209.56934490 0.00010667 +# E+rPT2 -209.47385378 0.00008894 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.379121936502087E-002 + E = -208.994704600156 + Variance = 1.90257087526449 +/- 7.893279769277647E-004 + PT norm = 0.446422529646220 +/- 2.775637534439846E-005 + PT2 = -0.574640296886913 +/- 1.066663559444268E-004 + rPT2 = -0.479149182862197 +/- 8.894102548418813E-005 + E+PT2 = -209.569344897043 +/- 1.066663559444268E-004 + E+rPT2 = -209.473853783018 +/- 8.894102548418813E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.850272686331 + Vee = 230.787747901716 + Vecp = 0.000000000000000E+000 + T = 208.792244317807 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5107 -209.57062634 + -0.5348 -209.57133749 + -0.5532 -209.57061996 + -0.5662 -209.57181627 + -0.5768 -209.57222808 + -0.5864 -209.56962457 + -0.5932 -209.56973960 + =========== =================== + +* Number of unique alpha determinants 612 +* Number of unique beta determinants 612 + +.. >>>>> [ RES MEM : 2.099087 GB ] [ VIRT MEM : 14.806114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.027329 s ] [ CPU TIME: 3053.327758 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6941724568605423E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -208.9947046002 0.033791 0.217E-01 + 1 -209.0406961349 0.042332 0.112E-02 + 2 -209.0410816946 0.041112 0.294E-04 + 3 -209.0411109411 0.041520 0.301E-06 + 4 -209.0411114475 0.041540 0.503E-08 + 5 -209.0411114563 0.041541 0.992E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.100899 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.050090 s ] [ CPU TIME: 3056.231440 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.100899 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.050369 s ] [ CPU TIME: 3056.276348 s ] <<<<< .. + +* Energy of state 1 -209.0411114563296 +* S^2 of state 1 0.4154118403140712E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.101120 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.959315 s ] [ CPU TIME: 3158.527349 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.101120 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.009497 s ] [ CPU TIME: 3161.612072 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0411114563296 + +.. >>>>> [ RES MEM : 2.101215 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.048936 s ] [ CPU TIME: 3166.661745 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + +.. >>>>> [ RES MEM : 2.101215 GB ] [ VIRT MEM : 14.807339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.093138 s ] [ CPU TIME: 3172.316600 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5778266936540603E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.556479 0.689E-03 1.793990 0.359E-02 0.168813 0.186E-03 2.1389 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.168696488286479 + ------- + +.. >>>>> [ RES MEM : 2.146408 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.783642 s ] [ CPU TIME: 3492.246747 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.146408 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.842330 s ] [ CPU TIME: 3499.814919 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3253262218563949 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.04111146 +# PT2 -0.51502560 0.00015329 +# rPT2 -0.44068380 0.00013117 +# +# E+PT2 -209.55613706 0.00015329 +# E+rPT2 -209.48179525 0.00013117 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.154118403140712E-002 + E = -209.041111456330 + Variance = 1.79268647233213 +/- 7.201785010414702E-004 + PT norm = 0.410726780581056 +/- 5.227229779574740E-005 + PT2 = -0.515025604011486 +/- 1.532929728656445E-004 + rPT2 = -0.440683795299674 +/- 1.311657683599270E-004 + E+PT2 = -209.556137060341 +/- 1.532929728656445E-004 + E+rPT2 = -209.481795251629 +/- 1.311657683599270E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.888114669584 + Vee = 230.726320575356 + Vecp = 0.000000000000000E+000 + T = 208.845106771247 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4791 -209.57277774 + -0.5107 -209.57189453 + -0.5348 -209.57187741 + -0.5532 -209.57138225 + -0.5662 -209.57194092 + -0.5768 -209.57216781 + -0.5864 -209.57059901 + =========== =================== + +* Number of unique alpha determinants 1050 +* Number of unique beta determinants 1050 + +.. >>>>> [ RES MEM : 2.147423 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.096699 s ] [ CPU TIME: 3532.294512 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1282657310366631E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.0411114563 0.041541 0.238E-01 + 1 -209.0967077402 0.045343 0.129E-02 + 2 -209.0972069135 0.043790 0.335E-04 + 3 -209.0972459528 0.044180 0.327E-06 + 4 -209.0972465465 0.044187 0.651E-08 + 5 -209.0972465593 0.044184 0.133E-09 + 6 -209.0972465595 0.044184 0.217E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.151478 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.257476 s ] [ CPU TIME: 3552.757232 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.151478 GB ] [ VIRT MEM : 14.822994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.257746 s ] [ CPU TIME: 3552.795817 s ] <<<<< .. + +* Energy of state 1 -209.0972465595457 +* S^2 of state 1 0.4418428274873375E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.151764 GB ] [ VIRT MEM : 14.823235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.313165 s ] [ CPU TIME: 3645.020406 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.151764 GB ] [ VIRT MEM : 14.823235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.359696 s ] [ CPU TIME: 3650.975278 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0972465595457 + +.. >>>>> [ RES MEM : 2.152046 GB ] [ VIRT MEM : 14.823235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.399425 s ] [ CPU TIME: 3656.059898 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 89 + +.. >>>>> [ RES MEM : 2.152046 GB ] [ VIRT MEM : 14.823235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.446014 s ] [ CPU TIME: 3662.022949 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1068904414772987 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.544595 0.575E-03 1.649535 0.288E-02 0.137213 0.133E-03 3.7068 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.137378403927363 + ------- + +.. >>>>> [ RES MEM : 2.244255 GB ] [ VIRT MEM : 14.925037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.720282 s ] [ CPU TIME: 4179.074608 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.244308 GB ] [ VIRT MEM : 14.925037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.779436 s ] [ CPU TIME: 4186.645962 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4054208934484871 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.09724656 +# PT2 -0.44809080 0.00015868 +# rPT2 -0.39396809 0.00013952 +# +# E+PT2 -209.54533736 0.00015868 +# E+rPT2 -209.49121465 0.00013952 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.418428274873375E-002 + E = -209.097246559546 + Variance = 1.65318207375808 +/- 9.267664637883956E-004 + PT norm = 0.370645927978931 +/- 4.471251369378815E-005 + PT2 = -0.448090797860904 +/- 1.586846289245011E-004 + rPT2 = -0.393968090403025 +/- 1.395178846165566E-004 + E+PT2 = -209.545337357407 +/- 1.586846289245011E-004 + E+rPT2 = -209.491214649949 +/- 1.395178846165566E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.858590899750 + Vee = 230.618530458432 + Vecp = 0.000000000000000E+000 + T = 208.867238015121 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4407 -209.57065137 + -0.4791 -209.57151003 + -0.5107 -209.57145360 + -0.5348 -209.57153860 + -0.5532 -209.57131087 + -0.5662 -209.57165182 + -0.5768 -209.57181856 + =========== =================== + +* Number of unique alpha determinants 1750 +* Number of unique beta determinants 1750 + +.. >>>>> [ RES MEM : 2.245693 GB ] [ VIRT MEM : 14.925037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.670121 s ] [ CPU TIME: 4265.963060 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2367245778441429E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.0972465595 0.044184 0.246E-01 + 1 -209.1613478829 0.045510 0.110E-02 + 2 -209.1619210124 0.043889 0.316E-04 + 3 -209.1619586699 0.044074 0.434E-06 + 4 -209.1619594110 0.044057 0.118E-07 + 5 -209.1619594316 0.044054 0.346E-09 + 6 -209.1619594322 0.044054 0.102E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.253693 GB ] [ VIRT MEM : 14.934826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.034239 s ] [ CPU TIME: 4306.907873 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.251324 GB ] [ VIRT MEM : 14.929932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.034894 s ] [ CPU TIME: 4306.996098 s ] <<<<< .. + +* Energy of state 1 -209.1619594321859 +* S^2 of state 1 0.4405422805858461E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.251877 GB ] [ VIRT MEM : 14.930408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.680670 s ] [ CPU TIME: 4384.976418 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.251884 GB ] [ VIRT MEM : 14.930408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.733662 s ] [ CPU TIME: 4391.759434 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -209.1619594321859 + +.. >>>>> [ RES MEM : 2.253407 GB ] [ VIRT MEM : 14.930408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.775187 s ] [ CPU TIME: 4397.072569 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.249870 GB ] [ VIRT MEM : 14.926498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.821395 s ] [ CPU TIME: 4402.989115 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10673 +* Number of fragmented tasks 433 +* Number of threads for PT2 128 +* Memory (Gb) 0.2051716178655624 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.538814 0.812E-03 1.486841 0.514E-02 0.107292 0.129E-03 4.0329 + 27 -209.539382 0.201E-03 1.490003 0.107E-02 0.107386 0.517E-04 5.2482 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.107375837679942 + ------- + +.. >>>>> [ RES MEM : 2.494469 GB ] [ VIRT MEM : 15.164303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.995148 s ] [ CPU TIME: 5156.712573 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.494469 GB ] [ VIRT MEM : 15.164303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.041211 s ] [ CPU TIME: 5162.609467 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4944699706428224 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.16195943 +# PT2 -0.37739460 0.00018150 +# rPT2 -0.34080083 0.00016390 +# +# E+PT2 -209.53935404 0.00018150 +# E+rPT2 -209.50276026 0.00016390 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.405422805858461E-002 + E = -209.161959432186 + Variance = 1.48991897331504 +/- 9.613188398669208E-004 + PT norm = 0.327682525747013 +/- 7.031124148802769E-005 + PT2 = -0.377394603217089 +/- 1.814995595845371E-004 + rPT2 = -0.340800828748229 +/- 1.639005958128868E-004 + E+PT2 = -209.539354035403 +/- 1.814995595845371E-004 + E+rPT2 = -209.502760260934 +/- 1.639005958128868E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.863492927229 + Vee = 230.526737668454 + Vecp = 0.000000000000000E+000 + T = 208.899219959938 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3940 -209.57676734 + -0.4407 -209.57422934 + -0.4791 -209.57360175 + -0.5107 -209.57311118 + -0.5348 -209.57288728 + -0.5532 -209.57257917 + -0.5662 -209.57266893 + =========== =================== + +* Number of unique alpha determinants 2957 +* Number of unique beta determinants 2957 + +.. >>>>> [ RES MEM : 2.496143 GB ] [ VIRT MEM : 15.160393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.598917 s ] [ CPU TIME: 5233.622617 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4435118287801743E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.1619594322 0.044054 0.244E-01 + 1 -209.2320757920 0.040996 0.119E-02 + 2 -209.2327552719 0.039611 0.302E-04 + 3 -209.2327966985 0.039570 0.449E-06 + 4 -209.2327975802 0.039545 0.997E-08 + 5 -209.2327976005 0.039538 0.243E-09 + 6 -209.2327976010 0.039537 0.567E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.510654 GB ] [ VIRT MEM : 15.186779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.792406 s ] [ CPU TIME: 5258.364736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.503407 GB ] [ VIRT MEM : 15.171139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.793824 s ] [ CPU TIME: 5258.550124 s ] <<<<< .. + +* Energy of state 1 -209.2327976010218 +* S^2 of state 1 0.3953724986448420E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.505127 GB ] [ VIRT MEM : 15.172092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.880678 s ] [ CPU TIME: 5354.832562 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.505482 GB ] [ VIRT MEM : 15.172092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.930333 s ] [ CPU TIME: 5361.184405 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -209.2327976010218 + +.. >>>>> [ RES MEM : 2.496738 GB ] [ VIRT MEM : 15.165081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.974323 s ] [ CPU TIME: 5366.815207 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.493038 GB ] [ VIRT MEM : 15.161346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.020575 s ] [ CPU TIME: 5372.736440 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21710 +* Number of fragmented tasks 615 +* Number of threads for PT2 128 +* Memory (Gb) 0.4016669973731041 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.538698 0.675E-03 1.305039 0.357E-02 0.079986 0.127E-03 5.2340 + 22 -209.538029 0.380E-03 1.301684 0.195E-02 0.079796 0.943E-04 6.5025 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.977477014157376E-002 + ------- + +.. >>>>> [ RES MEM : 2.857933 GB ] [ VIRT MEM : 15.513348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.721064 s ] [ CPU TIME: 6301.642162 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.857933 GB ] [ VIRT MEM : 15.513348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.768896 s ] [ CPU TIME: 6307.766889 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5884416710405168 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.23279760 +# PT2 -0.30523835 0.00031663 +# rPT2 -0.28268705 0.00029324 +# +# E+PT2 -209.53803595 0.00031663 +# E+rPT2 -209.51548465 0.00029324 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.953724986448420E-002 + E = -209.232797601022 + Variance = 1.30227410115302 +/- 1.778460670433530E-003 + PT norm = 0.282444277940931 +/- 1.288112648650440E-004 + PT2 = -0.305238348354342 +/- 3.166342527835134E-004 + rPT2 = -0.282687053629083 +/- 2.932410179782198E-004 + E+PT2 = -209.538035949376 +/- 3.166342527835134E-004 + E+rPT2 = -209.515484654651 +/- 2.932410179782198E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.894952359061 + Vee = 230.436024168878 + Vecp = 0.000000000000000E+000 + T = 208.950554722509 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3408 -209.57738085 + -0.3940 -209.57712556 + -0.4407 -209.57575347 + -0.4791 -209.57506976 + -0.5107 -209.57453261 + -0.5348 -209.57421073 + -0.5532 -209.57388222 + =========== =================== + +* Number of unique alpha determinants 5268 +* Number of unique beta determinants 5268 + +.. >>>>> [ RES MEM : 2.861115 GB ] [ VIRT MEM : 15.513348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.084654 s ] [ CPU TIME: 6348.133622 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8516799286007881E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.2327976010 0.039537 0.223E-01 + 1 -209.3044057586 0.031994 0.101E-02 + 2 -209.3050746206 0.030758 0.297E-04 + 3 -209.3051194632 0.030711 0.535E-06 + 4 -209.3051205664 0.030675 0.142E-07 + 5 -209.3051205966 0.030668 0.382E-09 + 6 -209.3051205975 0.030667 0.107E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.889111 GB ] [ VIRT MEM : 15.567070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.714966 s ] [ CPU TIME: 6428.671289 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.874519 GB ] [ VIRT MEM : 15.534836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.717299 s ] [ CPU TIME: 6428.974654 s ] <<<<< .. + +* Energy of state 1 -209.3051205974728 +* S^2 of state 1 0.3066713443040775E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.876427 GB ] [ VIRT MEM : 15.536743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.720410 s ] [ CPU TIME: 6522.621122 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.877968 GB ] [ VIRT MEM : 15.536743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.773823 s ] [ CPU TIME: 6529.459635 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -209.3051205974728 + +.. >>>>> [ RES MEM : 2.861595 GB ] [ VIRT MEM : 15.517708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.819591 s ] [ CPU TIME: 6535.317373 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.861595 GB ] [ VIRT MEM : 15.517708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.859346 s ] [ CPU TIME: 6540.406920 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 56261 +* Number of fragmented tasks 12727 +* Number of threads for PT2 128 +* Memory (Gb) 0.7946577563881874 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.542273 0.228E-02 1.102690 0.139E-01 0.056491 0.472E-03 6.7805 + 20 -209.541496 0.581E-03 1.098738 0.359E-02 0.056320 0.131E-03 8.0844 + 24 -209.541245 0.512E-03 1.097163 0.324E-02 0.056272 0.112E-03 9.5600 + 29 -209.541441 0.413E-03 1.097235 0.264E-02 0.056351 0.815E-04 10.7428 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.633413232639536E-002 + ------- + +.. >>>>> [ RES MEM : 3.470383 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.730547 s ] [ CPU TIME: 7985.394386 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.470383 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.798690 s ] [ CPU TIME: 7994.117052 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6805919569888034 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.30512060 +# PT2 -0.23622651 0.00040997 +# rPT2 -0.22362859 0.00038810 +# +# E+PT2 -209.54134711 0.00040997 +# E+rPT2 -209.52874919 0.00038810 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.066713443040775E-002 + E = -209.305120597473 + Variance = 1.09674417974627 +/- 2.600419861420006E-003 + PT norm = 0.237348124758540 +/- 1.697166980268343E-004 + PT2 = -0.236226510600386 +/- 4.099655260101346E-004 + rPT2 = -0.223628588124988 +/- 3.881021293018863E-004 + E+PT2 = -209.541347108073 +/- 4.099655260101346E-004 + E+rPT2 = -209.528749185598 +/- 3.881021293018863E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -809.945721370110 + Vee = 230.349428851431 + Vecp = 0.000000000000000E+000 + T = 209.015596054554 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2827 -209.57897616 + -0.3408 -209.57829728 + -0.3940 -209.57788762 + -0.4407 -209.57694399 + -0.4791 -209.57632960 + -0.5107 -209.57582501 + -0.5348 -209.57548292 + =========== =================== + +* Number of unique alpha determinants 10085 +* Number of unique beta determinants 10086 + +.. >>>>> [ RES MEM : 3.476292 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.586419 s ] [ CPU TIME: 8094.512146 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1678304038941860 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3051205975 0.030667 0.182E-01 + 1 -209.3706315711 0.019016 0.681E-03 + 2 -209.3712141522 0.018334 0.188E-04 + 3 -209.3712437059 0.018213 0.458E-06 + 4 -209.3712447265 0.018186 0.114E-07 + 5 -209.3712447527 0.018182 0.278E-09 + 6 -209.3712447534 0.018181 0.779E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.542908 GB ] [ VIRT MEM : 16.227837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.805634 s ] [ CPU TIME: 8250.452581 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.513607 GB ] [ VIRT MEM : 16.163376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.809740 s ] [ CPU TIME: 8250.981417 s ] <<<<< .. + +* Energy of state 1 -209.3712447533502 +* S^2 of state 1 0.1818136899778111E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.472763 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.806407 s ] [ CPU TIME: 8322.155908 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.472763 GB ] [ VIRT MEM : 16.120403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.868355 s ] [ CPU TIME: 8330.087501 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -209.3712447533502 + +.. >>>>> [ RES MEM : 3.487560 GB ] [ VIRT MEM : 16.133926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.923757 s ] [ CPU TIME: 8337.178403 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.487560 GB ] [ VIRT MEM : 16.133926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.969558 s ] [ CPU TIME: 8343.039775 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 129214 +* Number of fragmented tasks 20188 +* Number of threads for PT2 128 +* Memory (Gb) 1.580639274418354 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.548385 0.947E-03 0.901479 0.711E-02 0.038434 0.194E-03 6.7527 + 5 -209.546876 0.135E-02 0.895204 0.664E-02 0.038027 0.325E-03 8.7313 + 6 -209.547072 0.110E-02 0.895397 0.535E-02 0.038062 0.265E-03 10.3936 + 7 -209.547045 0.924E-03 0.893640 0.484E-02 0.038098 0.225E-03 11.9442 + 8 -209.547102 0.816E-03 0.893986 0.418E-02 0.038115 0.199E-03 13.5311 + 9 -209.547132 0.716E-03 0.894292 0.368E-02 0.038124 0.175E-03 15.0885 + 11 -209.547189 0.554E-03 0.893571 0.287E-02 0.038169 0.138E-03 16.9348 + 12 -209.547311 0.520E-03 0.894284 0.272E-02 0.038196 0.128E-03 18.3863 + 13 -209.547523 0.524E-03 0.896062 0.309E-02 0.038202 0.118E-03 19.4922 + 14 -209.547714 0.522E-03 0.897389 0.316E-02 0.038222 0.111E-03 21.1344 + 15 -209.547856 0.507E-03 0.898524 0.315E-02 0.038232 0.104E-03 22.3157 + 18 -209.547843 0.456E-03 0.898014 0.292E-02 0.038239 0.869E-04 24.7083 + 19 -209.547773 0.437E-03 0.898308 0.277E-02 0.038207 0.881E-04 26.0109 + 20 -209.547841 0.420E-03 0.898565 0.264E-02 0.038220 0.845E-04 27.8481 + 22 -209.547762 0.418E-03 0.897299 0.263E-02 0.038230 0.838E-04 29.3038 + 23 -209.547611 0.427E-03 0.896279 0.272E-02 0.038203 0.845E-04 30.3702 + 24 -209.547593 0.409E-03 0.896546 0.261E-02 0.038188 0.822E-04 31.9520 + 26 -209.547490 0.387E-03 0.895750 0.251E-02 0.038172 0.767E-04 33.1130 + 27 -209.547593 0.387E-03 0.896376 0.249E-02 0.038186 0.752E-04 34.7844 + 28 -209.547648 0.380E-03 0.896546 0.250E-02 0.038198 0.725E-04 35.9954 + 29 -209.547852 0.420E-03 0.897351 0.254E-02 0.038245 0.845E-04 37.4656 + 30 -209.547819 0.407E-03 0.896891 0.250E-02 0.038244 0.816E-04 38.9061 + 32 -209.547734 0.401E-03 0.896535 0.253E-02 0.038221 0.790E-04 41.1718 + 34 -209.547721 0.384E-03 0.896420 0.240E-02 0.038216 0.770E-04 43.4959 + 36 -209.547543 0.392E-03 0.895082 0.249E-02 0.038193 0.766E-04 45.6943 + 39 -209.547682 0.403E-03 0.895193 0.251E-02 0.038240 0.802E-04 47.5155 + 41 -209.547615 0.376E-03 0.894868 0.238E-02 0.038227 0.731E-04 49.7847 + 42 -209.547580 0.369E-03 0.894644 0.233E-02 0.038221 0.715E-04 51.1613 + 43 -209.547576 0.360E-03 0.894732 0.228E-02 0.038216 0.700E-04 52.9763 + 46 -209.547555 0.338E-03 0.894604 0.215E-02 0.038210 0.656E-04 54.2240 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.820982307841621E-002 + ------- + +.. >>>>> [ RES MEM : 4.613758 GB ] [ VIRT MEM : 17.271313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.806390 s ] [ CPU TIME: 15412.369692 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.613758 GB ] [ VIRT MEM : 17.271313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.876616 s ] [ CPU TIME: 15421.357625 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7616378197288405 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.37124475 +# PT2 -0.17631036 0.00033815 +# rPT2 -0.16982151 0.00032570 +# +# E+PT2 -209.54755511 0.00033815 +# E+rPT2 -209.54106626 0.00032570 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.818136899778111E-002 + E = -209.371244753350 + Variance = 0.894604438017661 +/- 2.153780883467239E-003 + PT norm = 0.195473330862336 +/- 1.679033762054139E-004 + PT2 = -0.176310359369513 +/- 3.381477928084797E-004 + rPT2 = -0.169821509535261 +/- 3.257027484153744E-004 + E+PT2 = -209.547555112720 +/- 3.381477928084797E-004 + E+rPT2 = -209.541066262885 +/- 3.257027484153744E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.013911375463 + Vee = 230.292046949152 + Vecp = 0.000000000000000E+000 + T = 209.075043806309 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2236 -209.57994042 + -0.2827 -209.57950928 + -0.3408 -209.57897936 + -0.3940 -209.57857956 + -0.4407 -209.57787163 + -0.4791 -209.57734733 + -0.5107 -209.57690172 + =========== =================== + +* Number of unique alpha determinants 21218 +* Number of unique beta determinants 21219 + +.. >>>>> [ RES MEM : 4.631489 GB ] [ VIRT MEM : 17.272373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145.010269 s ] [ CPU TIME: 15642.436170 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3410128802061081 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3712447534 0.018181 0.121E-01 + 1 -209.4188713036 0.006869 0.347E-03 + 2 -209.4192287515 0.006578 0.277E-04 + 3 -209.4192661901 0.006535 0.457E-06 + 4 -209.4192673807 0.006521 0.141E-07 + 5 -209.4192674158 0.006519 0.485E-09 + 6 -209.4192674170 0.006519 0.157E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.117386 GB ] [ VIRT MEM : 16.840881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.309389 s ] [ CPU TIME: 16363.322730 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.980640 GB ] [ VIRT MEM : 16.626026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.324133 s ] [ CPU TIME: 16365.225972 s ] <<<<< .. + +* Energy of state 1 -209.4192674169850 +* S^2 of state 1 0.6518879215364065E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.905010 GB ] [ VIRT MEM : 16.557037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.711265 s ] [ CPU TIME: 16460.580613 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.846443 GB ] [ VIRT MEM : 16.498306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.791794 s ] [ CPU TIME: 16470.887871 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -209.4192674169850 + +.. >>>>> [ RES MEM : 3.847954 GB ] [ VIRT MEM : 16.496311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.863001 s ] [ CPU TIME: 16480.001764 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.847954 GB ] [ VIRT MEM : 16.496311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.905626 s ] [ CPU TIME: 16485.457029 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 266099 +* Number of fragmented tasks 28011 +* Number of threads for PT2 128 +* Memory (Gb) 3.152602310478687 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.549233 0.162E-02 0.713790 0.623E-02 0.025789 0.428E-03 7.6605 + 12 -209.552590 0.945E-03 0.736776 0.730E-02 0.026354 0.187E-03 9.5705 + 14 -209.552206 0.827E-03 0.732520 0.675E-02 0.026329 0.159E-03 10.6974 + 18 -209.552499 0.687E-03 0.734422 0.546E-02 0.026372 0.130E-03 13.0423 + 22 -209.552340 0.597E-03 0.735125 0.465E-02 0.026293 0.114E-03 14.5325 + 24 -209.552382 0.557E-03 0.735546 0.431E-02 0.026296 0.106E-03 15.9245 + 27 -209.552305 0.469E-03 0.734948 0.386E-02 0.026290 0.833E-04 17.4974 + 30 -209.552397 0.436E-03 0.735183 0.354E-02 0.026317 0.790E-04 19.4380 + 32 -209.552303 0.441E-03 0.734695 0.350E-02 0.026298 0.783E-04 21.1047 + 36 -209.552424 0.454E-03 0.734232 0.330E-02 0.026351 0.892E-04 23.1181 + 41 -209.552574 0.397E-03 0.734658 0.290E-02 0.026390 0.788E-04 24.9728 + 44 -209.552636 0.375E-03 0.735309 0.274E-02 0.026396 0.746E-04 26.2198 + 47 -209.552556 0.347E-03 0.734880 0.256E-02 0.026380 0.680E-04 27.2924 + 49 -209.552547 0.338E-03 0.735488 0.254E-02 0.026366 0.662E-04 28.6050 + 51 -209.552717 0.357E-03 0.736585 0.263E-02 0.026392 0.676E-04 29.7429 + 58 -209.552813 0.296E-03 0.737701 0.227E-02 0.026395 0.574E-04 31.0653 + 63 -209.553031 0.296E-03 0.739563 0.227E-02 0.026421 0.557E-04 32.5781 + 69 -209.552935 0.277E-03 0.738736 0.213E-02 0.026411 0.524E-04 34.2900 + 74 -209.552853 0.233E-03 0.738350 0.199E-02 0.026392 0.413E-04 36.1101 + 78 -209.553008 0.239E-03 0.739290 0.196E-02 0.026415 0.420E-04 37.2035 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.640710886704531E-002 + ------- + +.. >>>>> [ RES MEM : 5.493977 GB ] [ VIRT MEM : 18.338566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.708926 s ] [ CPU TIME: 21324.221768 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.493977 GB ] [ VIRT MEM : 18.338566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.779483 s ] [ CPU TIME: 21333.252490 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8192952345765740 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.41926742 +# PT2 -0.13371528 0.00023690 +# rPT2 -0.13027509 0.00023080 +# +# E+PT2 -209.55298270 0.00023690 +# E+rPT2 -209.54954251 0.00023080 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.518879215364065E-003 + E = -209.419267416985 + Variance = 0.739210012284038 +/- 1.940032092902950E-003 + PT norm = 0.162502642646344 +/- 1.297946189833707E-004 + PT2 = -0.133715280380007 +/- 2.368953168174729E-004 + rPT2 = -0.130275091846940 +/- 2.308005417840095E-004 + E+PT2 = -209.552982697365 +/- 2.368953168174729E-004 + E+rPT2 = -209.549542508832 +/- 2.308005417840095E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.076901586486 + Vee = 230.261223850839 + Vecp = 0.000000000000000E+000 + T = 209.120834452011 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1698 -209.57746523 + -0.2236 -209.57873318 + -0.2827 -209.57891365 + -0.3408 -209.57873369 + -0.3940 -209.57851632 + -0.4407 -209.57804067 + -0.4791 -209.57765320 + =========== =================== + +* Number of unique alpha determinants 45458 +* Number of unique beta determinants 45458 + +.. >>>>> [ RES MEM : 4.099934 GB ] [ VIRT MEM : 16.726665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.931077 s ] [ CPU TIME: 21576.530188 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6977339796721935 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4192674170 0.006519 0.515E-02 + 1 -209.4401918861 0.001516 0.108E-03 + 2 -209.4403994106 0.001481 0.589E-05 + 3 -209.4404127435 0.001506 0.408E-06 + 4 -209.4404136512 0.001510 0.265E-07 + 5 -209.4404137108 0.001509 0.127E-08 + 6 -209.4404137138 0.001509 0.527E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.069736 GB ] [ VIRT MEM : 16.845646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.146783 s ] [ CPU TIME: 22685.757652 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.796265 GB ] [ VIRT MEM : 16.415947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.177417 s ] [ CPU TIME: 22689.708579 s ] <<<<< .. + +* Energy of state 1 -209.4404137137923 +* S^2 of state 1 0.1509332550679726E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.786751 GB ] [ VIRT MEM : 16.415947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.728482 s ] [ CPU TIME: 22824.586618 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.784985 GB ] [ VIRT MEM : 16.408127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.872678 s ] [ CPU TIME: 22843.042358 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -209.4404137137923 + +.. >>>>> [ RES MEM : 3.842548 GB ] [ VIRT MEM : 16.460892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.988135 s ] [ CPU TIME: 22857.819978 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.842548 GB ] [ VIRT MEM : 16.460892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.035323 s ] [ CPU TIME: 22863.860965 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 496588 +* Number of fragmented tasks 32084 +* Number of threads for PT2 128 +* Memory (Gb) 6.296528382599353 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.553407 0.160E-02 0.649352 0.118E-01 0.021245 0.242E-03 7.5403 + 5 -209.555092 0.146E-02 0.660940 0.102E-01 0.021488 0.215E-03 9.7050 + 6 -209.555903 0.145E-02 0.666593 0.101E-01 0.021599 0.209E-03 11.4900 + 7 -209.555983 0.122E-02 0.666279 0.848E-02 0.021636 0.180E-03 13.1811 + 8 -209.555455 0.118E-02 0.662974 0.807E-02 0.021537 0.186E-03 15.7532 + 10 -209.555770 0.973E-03 0.663722 0.653E-02 0.021651 0.169E-03 18.3215 + 12 -209.555865 0.805E-03 0.664675 0.546E-02 0.021659 0.139E-03 19.6751 + 13 -209.555877 0.739E-03 0.664711 0.501E-02 0.021656 0.128E-03 20.9737 + 14 -209.556011 0.715E-03 0.666120 0.512E-02 0.021660 0.113E-03 22.5429 + 15 -209.556001 0.665E-03 0.666455 0.477E-02 0.021644 0.106E-03 23.6877 + 17 -209.556201 0.599E-03 0.668515 0.445E-02 0.021657 0.952E-04 25.0494 + 18 -209.556432 0.611E-03 0.670719 0.475E-02 0.021682 0.932E-04 26.3067 + 19 -209.556596 0.592E-03 0.672823 0.479E-02 0.021677 0.894E-04 28.2177 + 20 -209.556483 0.573E-03 0.672679 0.454E-02 0.021653 0.882E-04 29.6700 + 22 -209.556505 0.520E-03 0.673865 0.420E-02 0.021640 0.813E-04 30.7320 + 23 -209.556361 0.517E-03 0.673042 0.410E-02 0.021607 0.846E-04 31.8028 + 24 -209.556266 0.504E-03 0.672164 0.402E-02 0.021597 0.816E-04 33.0969 + 26 -209.556260 0.456E-03 0.672342 0.370E-02 0.021587 0.709E-04 34.3691 + 27 -209.556134 0.457E-03 0.671403 0.368E-02 0.021574 0.695E-04 35.6017 + 28 -209.556222 0.449E-03 0.671778 0.357E-02 0.021591 0.691E-04 37.5066 + 29 -209.556377 0.460E-03 0.672348 0.349E-02 0.021627 0.760E-04 38.7260 + 30 -209.556298 0.451E-03 0.671518 0.347E-02 0.021623 0.735E-04 40.1146 + 32 -209.556101 0.448E-03 0.669960 0.343E-02 0.021598 0.722E-04 42.0048 + 33 -209.556096 0.434E-03 0.669891 0.333E-02 0.021596 0.700E-04 43.1311 + 34 -209.556031 0.430E-03 0.670045 0.317E-02 0.021563 0.741E-04 44.6683 + 36 -209.555924 0.416E-03 0.668650 0.317E-02 0.021562 0.708E-04 47.0465 + 38 -209.555743 0.416E-03 0.666915 0.326E-02 0.021546 0.682E-04 48.3612 + 40 -209.555969 0.460E-03 0.668601 0.349E-02 0.021580 0.764E-04 49.6016 + 41 -209.555906 0.453E-03 0.668089 0.344E-02 0.021573 0.748E-04 50.9860 + 42 -209.555942 0.443E-03 0.668086 0.336E-02 0.021584 0.738E-04 52.4678 + 44 -209.556048 0.430E-03 0.668469 0.323E-02 0.021610 0.727E-04 53.7571 + 46 -209.555900 0.427E-03 0.667451 0.319E-02 0.021586 0.716E-04 55.0456 + 47 -209.555981 0.403E-03 0.668013 0.308E-02 0.021599 0.661E-04 58.0114 + 51 -209.555963 0.381E-03 0.667546 0.289E-02 0.021601 0.629E-04 59.8884 + 54 -209.555834 0.347E-03 0.666719 0.270E-02 0.021584 0.548E-04 61.4728 + 58 -209.555833 0.341E-03 0.666950 0.263E-02 0.021575 0.538E-04 63.6782 + 61 -209.555849 0.328E-03 0.666868 0.253E-02 0.021582 0.517E-04 64.7651 + 63 -209.555874 0.319E-03 0.667333 0.248E-02 0.021581 0.501E-04 66.5221 + 67 -209.555882 0.311E-03 0.667416 0.234E-02 0.021580 0.508E-04 68.0620 + 69 -209.555882 0.302E-03 0.667414 0.227E-02 0.021579 0.495E-04 69.2436 + 71 -209.555888 0.296E-03 0.667401 0.223E-02 0.021581 0.484E-04 70.6621 + 74 -209.556153 0.323E-03 0.669044 0.234E-02 0.021627 0.534E-04 72.1870 + 76 -209.556061 0.294E-03 0.668468 0.217E-02 0.021612 0.482E-04 73.8061 + 78 -209.556079 0.288E-03 0.668731 0.214E-02 0.021611 0.470E-04 75.0147 + 80 -209.556050 0.282E-03 0.668562 0.210E-02 0.021609 0.459E-04 76.1638 + 82 -209.555993 0.278E-03 0.668168 0.207E-02 0.021600 0.451E-04 77.4077 + 84 -209.555981 0.279E-03 0.668142 0.206E-02 0.021595 0.458E-04 78.4161 + 86 -209.555976 0.272E-03 0.668036 0.202E-02 0.021597 0.447E-04 79.5114 + 88 -209.555973 0.267E-03 0.667959 0.197E-02 0.021599 0.440E-04 80.8703 + 91 -209.555943 0.260E-03 0.667669 0.192E-02 0.021595 0.430E-04 82.4785 + 93 -209.555954 0.254E-03 0.667734 0.188E-02 0.021599 0.423E-04 83.7160 + 97 -209.555925 0.240E-03 0.667443 0.180E-02 0.021597 0.400E-04 86.6681 + 103 -209.555887 0.230E-03 0.667219 0.172E-02 0.021590 0.385E-04 89.3342 + 107 -209.555901 0.226E-03 0.667409 0.169E-02 0.021590 0.378E-04 90.9028 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.158590960052668E-002 + ------- + +.. >>>>> [ RES MEM : 4.116398 GB ] [ VIRT MEM : 16.960808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.643575 s ] [ CPU TIME: 34759.590709 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.116398 GB ] [ VIRT MEM : 16.960808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 301.715595 s ] [ CPU TIME: 34768.808035 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8440750632882429 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.44041371 +# PT2 -0.11545644 0.00022245 +# rPT2 -0.11301687 0.00021775 +# +# E+PT2 -209.55587016 0.00022245 +# E+rPT2 -209.55343059 0.00021775 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 1.509332550679726E-003 + E = -209.440413713792 + Variance = 0.667174466867467 +/- 1.671318553294168E-003 + PT norm = 0.146921440234319 +/- 1.268055116053599E-004 + PT2 = -0.115456444237894 +/- 2.224518440154006E-004 + rPT2 = -0.113016872250168 +/- 2.177514802473994E-004 + E+PT2 = -209.555870158030 +/- 2.224518440154006E-004 + E+rPT2 = -209.553430586042 +/- 2.177514802473994E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.107491632822 + Vee = 230.246878350468 + Vecp = 0.000000000000000E+000 + T = 209.144623701911 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1303 -209.57889198 + -0.1698 -209.57790706 + -0.2236 -209.57862069 + -0.2827 -209.57878946 + -0.3408 -209.57868159 + -0.3940 -209.57852432 + -0.4407 -209.57815654 + =========== =================== + +* Number of unique alpha determinants 75543 +* Number of unique beta determinants 75564 + +.. >>>>> [ RES MEM : 4.070683 GB ] [ VIRT MEM : 16.618919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305.014227 s ] [ CPU TIME: 35171.732680 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.314742762595415 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4404137138 0.001509 0.199E-02 + 1 -209.4482526517 0.001735 0.240E-03 + 2 -209.4485364568 0.001828 0.161E-04 + 3 -209.4485797503 0.001893 0.139E-05 + 4 -209.4485831304 0.001902 0.131E-06 + 5 -209.4485834483 0.001903 0.143E-07 + 6 -209.4485834809 0.001904 0.131E-08 + 7 -209.4485834842 0.001904 0.942E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.658371 GB ] [ VIRT MEM : 17.478031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 320.576422 s ] [ CPU TIME: 37076.253294 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.082249 GB ] [ VIRT MEM : 16.618645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 320.621930 s ] [ CPU TIME: 37082.077738 s ] <<<<< .. + +* Energy of state 1 -209.4485834842340 +* S^2 of state 1 0.1903933731947199E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.082340 GB ] [ VIRT MEM : 16.618645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.644982 s ] [ CPU TIME: 37231.116955 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.059181 GB ] [ VIRT MEM : 16.581203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.886387 s ] [ CPU TIME: 37255.575971 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -209.4485834842340 + +.. >>>>> [ RES MEM : 4.169552 GB ] [ VIRT MEM : 16.686630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.089369 s ] [ CPU TIME: 37281.556475 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.169552 GB ] [ VIRT MEM : 16.686630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 325.137922 s ] [ CPU TIME: 37287.771242 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 970843 +* Number of fragmented tasks 33469 +* Number of threads for PT2 128 +* Memory (Gb) 12.58444684445858 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.556187 0.256E-02 0.637298 0.191E-01 0.019543 0.353E-03 17.3545 + 4 -209.556003 0.173E-02 0.635836 0.129E-01 0.019518 0.239E-03 22.4753 + 5 -209.556009 0.130E-02 0.634947 0.945E-02 0.019548 0.187E-03 27.8208 + 6 -209.556309 0.109E-02 0.636611 0.781E-02 0.019611 0.165E-03 31.4891 + 7 -209.557020 0.116E-02 0.642767 0.897E-02 0.019684 0.160E-03 36.3459 + 8 -209.556586 0.109E-02 0.638256 0.903E-02 0.019663 0.139E-03 40.6643 + 9 -209.556441 0.972E-03 0.635473 0.843E-02 0.019685 0.124E-03 45.9200 + 10 -209.556461 0.939E-03 0.634771 0.782E-02 0.019717 0.132E-03 48.5520 + 11 -209.556561 0.853E-03 0.635894 0.715E-02 0.019707 0.119E-03 50.6975 + 12 -209.556340 0.809E-03 0.634307 0.671E-02 0.019674 0.114E-03 55.3429 + 13 -209.556275 0.746E-03 0.633724 0.619E-02 0.019658 0.106E-03 59.1060 + 14 -209.556745 0.840E-03 0.636815 0.653E-02 0.019736 0.126E-03 62.7686 + 15 -209.556924 0.790E-03 0.638803 0.620E-02 0.019738 0.123E-03 66.7147 + 16 -209.556931 0.738E-03 0.637989 0.586E-02 0.019765 0.118E-03 67.7499 + 17 -209.556934 0.693E-03 0.638002 0.549E-02 0.019761 0.111E-03 69.4904 + 18 -209.556933 0.652E-03 0.638215 0.518E-02 0.019748 0.105E-03 73.3667 + 19 -209.556874 0.619E-03 0.637267 0.499E-02 0.019753 0.995E-04 77.4528 + 20 -209.557021 0.606E-03 0.637875 0.477E-02 0.019792 0.102E-03 81.5181 + 22 -209.556741 0.587E-03 0.636676 0.449E-02 0.019728 0.102E-03 86.2029 + 23 -209.556661 0.566E-03 0.635708 0.440E-02 0.019725 0.975E-04 87.9987 + 24 -209.556830 0.568E-03 0.636787 0.435E-02 0.019751 0.969E-04 91.8394 + 25 -209.556792 0.546E-03 0.636597 0.417E-02 0.019740 0.937E-04 94.3059 + 26 -209.556667 0.540E-03 0.636225 0.402E-02 0.019705 0.965E-04 95.4752 + 27 -209.556706 0.521E-03 0.636638 0.389E-02 0.019709 0.929E-04 99.1468 + 28 -209.556761 0.505E-03 0.636896 0.376E-02 0.019717 0.898E-04 102.5813 + 29 -209.556785 0.498E-03 0.637191 0.365E-02 0.019713 0.913E-04 108.3404 + 30 -209.556967 0.515E-03 0.638637 0.381E-02 0.019733 0.904E-04 110.5633 + 31 -209.556841 0.514E-03 0.637813 0.378E-02 0.019711 0.901E-04 112.7866 + 32 -209.556861 0.498E-03 0.637629 0.366E-02 0.019723 0.881E-04 117.1501 + 33 -209.556889 0.483E-03 0.637578 0.355E-02 0.019732 0.857E-04 119.4884 + 34 -209.556804 0.477E-03 0.636722 0.355E-02 0.019727 0.833E-04 123.8479 + 35 -209.556901 0.458E-03 0.636861 0.338E-02 0.019761 0.796E-04 126.6826 + 36 -209.556869 0.446E-03 0.636858 0.328E-02 0.019750 0.781E-04 128.9205 + 37 -209.556936 0.439E-03 0.636958 0.319E-02 0.019771 0.788E-04 131.8434 + 39 -209.556901 0.422E-03 0.636660 0.312E-02 0.019770 0.750E-04 134.3917 + 40 -209.556897 0.411E-03 0.636709 0.304E-02 0.019767 0.731E-04 136.3132 + 41 -209.556861 0.403E-03 0.636121 0.302E-02 0.019771 0.714E-04 140.3369 + 42 -209.556846 0.393E-03 0.636058 0.295E-02 0.019766 0.698E-04 144.5587 + 43 -209.556915 0.381E-03 0.636687 0.289E-02 0.019773 0.667E-04 149.1601 + 45 -209.556898 0.364E-03 0.636854 0.277E-02 0.019763 0.641E-04 152.8003 + 47 -209.556913 0.350E-03 0.637112 0.267E-02 0.019761 0.615E-04 155.9221 + 48 -209.557015 0.357E-03 0.637885 0.272E-02 0.019772 0.612E-04 158.2210 + 49 -209.557033 0.352E-03 0.637689 0.266E-02 0.019786 0.621E-04 160.7009 + 50 -209.557113 0.354E-03 0.637943 0.262E-02 0.019805 0.638E-04 163.4214 + 51 -209.557109 0.347E-03 0.638050 0.257E-02 0.019803 0.625E-04 166.3590 + 52 -209.557088 0.341E-03 0.637790 0.253E-02 0.019803 0.613E-04 167.5358 + 53 -209.557108 0.335E-03 0.638071 0.250E-02 0.019803 0.601E-04 169.4843 + 54 -209.557085 0.330E-03 0.637811 0.247E-02 0.019802 0.590E-04 171.9264 + 55 -209.557116 0.325E-03 0.638202 0.245E-02 0.019802 0.579E-04 174.8740 + 58 -209.557165 0.337E-03 0.638373 0.250E-02 0.019811 0.585E-04 179.2771 + 61 -209.557157 0.315E-03 0.638125 0.233E-02 0.019818 0.564E-04 181.9827 + 62 -209.557194 0.312E-03 0.638288 0.230E-02 0.019825 0.559E-04 183.2242 + 63 -209.557204 0.307E-03 0.638692 0.230E-02 0.019820 0.553E-04 186.2727 + 65 -209.557201 0.300E-03 0.638889 0.225E-02 0.019814 0.541E-04 188.2355 + 67 -209.557226 0.293E-03 0.638981 0.219E-02 0.019820 0.532E-04 190.1605 + 68 -209.557194 0.291E-03 0.638706 0.217E-02 0.019816 0.526E-04 193.3456 + 70 -209.557431 0.289E-03 0.640439 0.212E-02 0.019845 0.516E-04 194.5816 + 71 -209.557418 0.285E-03 0.640535 0.209E-02 0.019839 0.513E-04 197.4454 + 73 -209.557418 0.277E-03 0.640366 0.204E-02 0.019842 0.499E-04 199.2177 + 74 -209.557441 0.274E-03 0.640719 0.204E-02 0.019840 0.493E-04 203.1551 + 76 -209.557437 0.272E-03 0.640762 0.200E-02 0.019839 0.494E-04 204.4877 + 77 -209.557429 0.268E-03 0.640808 0.197E-02 0.019836 0.488E-04 207.7198 + 78 -209.557490 0.272E-03 0.641412 0.204E-02 0.019839 0.484E-04 211.0923 + 80 -209.557429 0.273E-03 0.640834 0.205E-02 0.019834 0.482E-04 214.2618 + 81 -209.557449 0.263E-03 0.640921 0.199E-02 0.019837 0.461E-04 215.8247 + 82 -209.557461 0.260E-03 0.641077 0.198E-02 0.019837 0.456E-04 218.4854 + 84 -209.557533 0.259E-03 0.641763 0.199E-02 0.019845 0.448E-04 221.2949 + 86 -209.557507 0.256E-03 0.641555 0.197E-02 0.019841 0.441E-04 225.1406 + 87 -209.557461 0.258E-03 0.641119 0.199E-02 0.019838 0.437E-04 228.2285 + 90 -209.557455 0.252E-03 0.641089 0.195E-02 0.019837 0.429E-04 229.8407 + 91 -209.557453 0.249E-03 0.641182 0.193E-02 0.019835 0.425E-04 233.1818 + 93 -209.557436 0.245E-03 0.641304 0.193E-02 0.019827 0.404E-04 236.2107 + 94 -209.557422 0.243E-03 0.641172 0.192E-02 0.019825 0.400E-04 237.5905 + 96 -209.557458 0.239E-03 0.641319 0.188E-02 0.019833 0.397E-04 240.4589 + 97 -209.557449 0.237E-03 0.641301 0.186E-02 0.019831 0.393E-04 242.9310 + 100 -209.557467 0.234E-03 0.641319 0.183E-02 0.019838 0.389E-04 245.3193 + 102 -209.557444 0.231E-03 0.641105 0.181E-02 0.019836 0.383E-04 246.3782 + 103 -209.557452 0.229E-03 0.641056 0.179E-02 0.019840 0.381E-04 250.2729 + 104 -209.557491 0.225E-03 0.641377 0.177E-02 0.019845 0.372E-04 251.8798 + 105 -209.557527 0.226E-03 0.641616 0.177E-02 0.019850 0.373E-04 255.0465 + 106 -209.557561 0.226E-03 0.641814 0.177E-02 0.019857 0.375E-04 256.9024 + 108 -209.557616 0.233E-03 0.642234 0.178E-02 0.019864 0.392E-04 259.0017 + 110 -209.557600 0.231E-03 0.642167 0.175E-02 0.019862 0.389E-04 260.3655 + 111 -209.557597 0.229E-03 0.642204 0.174E-02 0.019860 0.386E-04 261.7335 + 112 -209.557593 0.227E-03 0.642129 0.172E-02 0.019860 0.383E-04 262.8028 + 113 -209.557585 0.225E-03 0.642175 0.171E-02 0.019857 0.381E-04 264.9003 + 114 -209.557596 0.224E-03 0.642231 0.170E-02 0.019859 0.379E-04 266.9893 + 115 -209.557596 0.222E-03 0.642338 0.168E-02 0.019857 0.376E-04 268.7876 + 117 -209.557599 0.218E-03 0.642409 0.166E-02 0.019857 0.372E-04 269.8197 + 119 -209.557624 0.205E-03 0.642406 0.157E-02 0.019866 0.353E-04 272.0880 + 120 -209.557649 0.205E-03 0.642632 0.157E-02 0.019868 0.350E-04 274.2523 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.986480412855916E-002 + ------- + +.. >>>>> [ RES MEM : 3.286919 GB ] [ VIRT MEM : 15.972351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 603.590641 s ] [ CPU TIME: 72484.793332 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.265255 GB ] [ VIRT MEM : 15.917675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 603.671288 s ] [ CPU TIME: 72495.115582 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8529092344206821 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.44858348 +# PT2 -0.10904231 0.00020477 +# rPT2 -0.10691839 0.00020078 +# +# E+PT2 -209.55762579 0.00020477 +# E+rPT2 -209.55550188 0.00020078 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 1.903933731947199E-003 + E = -209.448583484234 + Variance = 0.642505622657238 +/- 1.564487795530087E-003 + PT norm = 0.140942556130358 +/- 1.237184592548246E-004 + PT2 = -0.109042305239501 +/- 2.047682137042338E-004 + rPT2 = -0.106918392318356 +/- 2.007797630384955E-004 + E+PT2 = -209.557625789473 +/- 2.047682137042338E-004 + E+rPT2 = -209.555501876552 +/- 2.007797630384955E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.117795762097 + Vee = 230.232910411345 + Vecp = 0.000000000000000E+000 + T = 209.160725999865 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1130 -209.59181569 + -0.1303 -209.58184757 + -0.1698 -209.57911295 + -0.2236 -209.57920029 + -0.2827 -209.57917794 + -0.3408 -209.57901064 + -0.3940 -209.57883140 + =========== =================== + +* Number of unique alpha determinants 116519 +* Number of unique beta determinants 116524 + +.. >>>>> [ RES MEM : 3.139378 GB ] [ VIRT MEM : 15.703602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 610.191256 s ] [ CPU TIME: 73184.076930 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.447707850486040 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4485834842 0.001904 0.151E-02 + 1 -209.4549015912 0.002400 0.134E-03 + 2 -209.4550678498 0.002483 0.145E-04 + 3 -209.4551050049 0.002557 0.173E-05 + 4 -209.4551091132 0.002574 0.181E-06 + 5 -209.4551095727 0.002578 0.219E-07 + 6 -209.4551096337 0.002581 0.311E-08 + 7 -209.4551096415 0.002582 0.254E-09 + 8 -209.4551096421 0.002582 0.164E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.686283 GB ] [ VIRT MEM : 17.773964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.803445 s ] [ CPU TIME: 77034.468421 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.475311 GB ] [ VIRT MEM : 16.055202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.916955 s ] [ CPU TIME: 77042.671598 s ] <<<<< .. + +* Energy of state 1 -209.4551096421457 +* S^2 of state 1 0.2582461307645703E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.460072 GB ] [ VIRT MEM : 16.055958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 649.564349 s ] [ CPU TIME: 77205.835863 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.124432 GB ] [ VIRT MEM : 15.675903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 649.967890 s ] [ CPU TIME: 77257.488994 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -209.4551096421457 + +.. >>>>> [ RES MEM : 3.344757 GB ] [ VIRT MEM : 15.885960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 650.409177 s ] [ CPU TIME: 77313.972511 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.314953 GB ] [ VIRT MEM : 15.853733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 650.467277 s ] [ CPU TIME: 77321.410332 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1819869 +* Number of fragmented tasks 34568 +* Number of threads for PT2 128 +* Memory (Gb) 25.16028369911015 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.559440 0.268E-02 0.621320 0.156E-01 0.018760 0.543E-03 76.7788 + 4 -209.558096 0.238E-02 0.611771 0.153E-01 0.018534 0.446E-03 99.7011 + 5 -209.558221 0.181E-02 0.609767 0.118E-01 0.018640 0.356E-03 121.0335 + 6 -209.558985 0.166E-02 0.615752 0.114E-01 0.018728 0.301E-03 141.9327 + 7 -209.558997 0.140E-02 0.616936 0.967E-02 0.018692 0.253E-03 161.0843 + 8 -209.559117 0.121E-02 0.621409 0.953E-02 0.018609 0.235E-03 181.4175 + 9 -209.558957 0.108E-02 0.620422 0.842E-02 0.018579 0.208E-03 202.7729 + 10 -209.559005 0.960E-03 0.621114 0.754E-02 0.018585 0.185E-03 208.4590 + 11 -209.559056 0.841E-03 0.622096 0.682E-02 0.018562 0.156E-03 219.5654 + 12 -209.559030 0.766E-03 0.621501 0.624E-02 0.018578 0.143E-03 235.7429 + 13 -209.559130 0.710E-03 0.622092 0.576E-02 0.018600 0.133E-03 251.6619 + 14 -209.559236 0.665E-03 0.623664 0.556E-02 0.018612 0.124E-03 269.8981 + 15 -209.559404 0.642E-03 0.624297 0.521E-02 0.018647 0.121E-03 287.7420 + 16 -209.559593 0.630E-03 0.624999 0.492E-02 0.018689 0.120E-03 288.7920 + 17 -209.559628 0.582E-03 0.624798 0.461E-02 0.018704 0.111E-03 297.8597 + 18 -209.559433 0.583E-03 0.623532 0.453E-02 0.018670 0.110E-03 316.2159 + 19 -209.559428 0.551E-03 0.623343 0.429E-02 0.018671 0.104E-03 334.3648 + 20 -209.559308 0.525E-03 0.623013 0.399E-02 0.018637 0.103E-03 354.2538 + 21 -209.559173 0.517E-03 0.622242 0.387E-02 0.018613 0.101E-03 358.9744 + 22 -209.559383 0.536E-03 0.624599 0.439E-02 0.018624 0.970E-04 374.1009 + 23 -209.559219 0.538E-03 0.623180 0.444E-02 0.018603 0.950E-04 383.8708 + 24 -209.559312 0.524E-03 0.624276 0.439E-02 0.018601 0.909E-04 395.1825 + 25 -209.559245 0.506E-03 0.624110 0.421E-02 0.018580 0.898E-04 406.6334 + 26 -209.559169 0.506E-03 0.623708 0.405E-02 0.018563 0.917E-04 411.4227 + 27 -209.559413 0.545E-03 0.625455 0.428E-02 0.018597 0.946E-04 428.6150 + 28 -209.559545 0.542E-03 0.626159 0.418E-02 0.018621 0.943E-04 446.2000 + 29 -209.559479 0.527E-03 0.625848 0.404E-02 0.018607 0.920E-04 463.4021 + 30 -209.559594 0.522E-03 0.626496 0.396E-02 0.018627 0.914E-04 481.2069 + 31 -209.559472 0.519E-03 0.625771 0.390E-02 0.018607 0.906E-04 490.3794 + 32 -209.559470 0.503E-03 0.625979 0.378E-02 0.018600 0.880E-04 509.3756 + 33 -209.559499 0.488E-03 0.626021 0.366E-02 0.018607 0.856E-04 516.5523 + 34 -209.559541 0.472E-03 0.626428 0.356E-02 0.018610 0.836E-04 533.2380 + 35 -209.559385 0.484E-03 0.625285 0.364E-02 0.018588 0.842E-04 544.9188 + 36 -209.559473 0.479E-03 0.625751 0.357E-02 0.018603 0.832E-04 554.7013 + 37 -209.559428 0.468E-03 0.625168 0.352E-02 0.018605 0.809E-04 564.9180 + 38 -209.559430 0.455E-03 0.624926 0.344E-02 0.018616 0.795E-04 572.5563 + 39 -209.559502 0.449E-03 0.625612 0.342E-02 0.018621 0.776E-04 579.7545 + 40 -209.559479 0.439E-03 0.625262 0.335E-02 0.018623 0.756E-04 589.4867 + 41 -209.559495 0.428E-03 0.625786 0.331E-02 0.018614 0.743E-04 605.5323 + 42 -209.559520 0.417E-03 0.625989 0.320E-02 0.018618 0.723E-04 622.1223 + 43 -209.559499 0.408E-03 0.625836 0.313E-02 0.018614 0.707E-04 641.6723 + 44 -209.559423 0.406E-03 0.625281 0.311E-02 0.018606 0.696E-04 643.4981 + 45 -209.559408 0.397E-03 0.625039 0.305E-02 0.018605 0.680E-04 652.1316 + 46 -209.559403 0.388E-03 0.624982 0.298E-02 0.018606 0.665E-04 656.1808 + 47 -209.559395 0.381E-03 0.624885 0.294E-02 0.018605 0.645E-04 674.4385 + 48 -209.559370 0.374E-03 0.624859 0.288E-02 0.018597 0.636E-04 679.5960 + 49 -209.559335 0.368E-03 0.624395 0.286E-02 0.018598 0.623E-04 685.0199 + 50 -209.559316 0.361E-03 0.624363 0.280E-02 0.018593 0.613E-04 698.8293 + 51 -209.559280 0.356E-03 0.624045 0.276E-02 0.018588 0.603E-04 705.9966 + 52 -209.559314 0.350E-03 0.624605 0.276E-02 0.018583 0.593E-04 716.4156 + 53 -209.559320 0.344E-03 0.624807 0.272E-02 0.018582 0.582E-04 720.5308 + 54 -209.559336 0.332E-03 0.625174 0.265E-02 0.018580 0.550E-04 731.9407 + 55 -209.559342 0.326E-03 0.625255 0.260E-02 0.018578 0.540E-04 740.8611 + 56 -209.559385 0.323E-03 0.625476 0.257E-02 0.018588 0.539E-04 747.3612 + 58 -209.559398 0.313E-03 0.625829 0.250E-02 0.018582 0.523E-04 761.8920 + 59 -209.559367 0.309E-03 0.625731 0.246E-02 0.018573 0.522E-04 764.6372 + 60 -209.559446 0.314E-03 0.626120 0.245E-02 0.018589 0.537E-04 773.9621 + 61 -209.559417 0.311E-03 0.626148 0.241E-02 0.018578 0.539E-04 775.5290 + 62 -209.559409 0.306E-03 0.625901 0.238E-02 0.018582 0.532E-04 785.2014 + 63 -209.559374 0.303E-03 0.625664 0.235E-02 0.018575 0.528E-04 798.9368 + 65 -209.559282 0.300E-03 0.624977 0.234E-02 0.018561 0.497E-04 804.0242 + 67 -209.559266 0.291E-03 0.624894 0.228E-02 0.018557 0.483E-04 813.0631 + 68 -209.559217 0.291E-03 0.624614 0.226E-02 0.018549 0.483E-04 819.0546 + 69 -209.559206 0.287E-03 0.624483 0.223E-02 0.018549 0.476E-04 830.9955 + 70 -209.559220 0.283E-03 0.624647 0.221E-02 0.018550 0.469E-04 834.6061 + 71 -209.559148 0.288E-03 0.624081 0.225E-02 0.018540 0.473E-04 847.2139 + 72 -209.559142 0.284E-03 0.624073 0.222E-02 0.018538 0.466E-04 849.7628 + 73 -209.559172 0.282E-03 0.624269 0.220E-02 0.018542 0.462E-04 854.6526 + 74 -209.559106 0.286E-03 0.623910 0.220E-02 0.018530 0.472E-04 868.3736 + 75 -209.559123 0.283E-03 0.623978 0.217E-02 0.018534 0.467E-04 874.1784 + 76 -209.559019 0.286E-03 0.623092 0.220E-02 0.018524 0.473E-04 879.9613 + 77 -209.559061 0.285E-03 0.623432 0.220E-02 0.018528 0.469E-04 895.0043 + 78 -209.559154 0.297E-03 0.623950 0.223E-02 0.018546 0.494E-04 904.4148 + 79 -209.559177 0.294E-03 0.624195 0.222E-02 0.018549 0.488E-04 905.4245 + 80 -209.559263 0.303E-03 0.624772 0.226E-02 0.018563 0.503E-04 919.0953 + 81 -209.559204 0.305E-03 0.624313 0.228E-02 0.018555 0.503E-04 921.1263 + 82 -209.559171 0.303E-03 0.624060 0.227E-02 0.018550 0.499E-04 933.3617 + 84 -209.559150 0.296E-03 0.623761 0.223E-02 0.018552 0.489E-04 941.6491 + 85 -209.559142 0.293E-03 0.623637 0.221E-02 0.018551 0.483E-04 948.7666 + 86 -209.559157 0.290E-03 0.624020 0.217E-02 0.018545 0.480E-04 956.6625 + 87 -209.559206 0.290E-03 0.624388 0.217E-02 0.018551 0.479E-04 966.8919 + 88 -209.559162 0.290E-03 0.624102 0.217E-02 0.018544 0.478E-04 971.8435 + 89 -209.559175 0.288E-03 0.624242 0.215E-02 0.018545 0.473E-04 974.7675 + 90 -209.559137 0.287E-03 0.623921 0.215E-02 0.018541 0.469E-04 978.8670 + 91 -209.559131 0.284E-03 0.623893 0.212E-02 0.018540 0.464E-04 991.0127 + 92 -209.559124 0.281E-03 0.623990 0.210E-02 0.018535 0.462E-04 998.3830 + 93 -209.559136 0.278E-03 0.624168 0.209E-02 0.018535 0.457E-04 1004.2967 + 94 -209.559124 0.275E-03 0.624069 0.207E-02 0.018533 0.452E-04 1008.1063 + 95 -209.559143 0.273E-03 0.624281 0.206E-02 0.018534 0.447E-04 1009.7558 + 96 -209.559164 0.271E-03 0.624242 0.204E-02 0.018542 0.449E-04 1018.3531 + 97 -209.559095 0.277E-03 0.623790 0.207E-02 0.018531 0.457E-04 1030.9763 + 98 -209.559046 0.278E-03 0.623435 0.207E-02 0.018524 0.458E-04 1034.3411 + 99 -209.559059 0.274E-03 0.623525 0.205E-02 0.018525 0.447E-04 1035.7729 + 100 -209.559133 0.281E-03 0.623964 0.208E-02 0.018539 0.462E-04 1039.3658 + 101 -209.559092 0.281E-03 0.623708 0.207E-02 0.018532 0.463E-04 1045.6482 + 103 -209.559063 0.277E-03 0.623567 0.203E-02 0.018525 0.457E-04 1056.6326 + 104 -209.559086 0.275E-03 0.623721 0.202E-02 0.018530 0.455E-04 1071.7192 + 105 -209.559098 0.272E-03 0.623804 0.200E-02 0.018532 0.451E-04 1077.5578 + 106 -209.559118 0.271E-03 0.623931 0.199E-02 0.018535 0.448E-04 1080.4452 + 107 -209.559114 0.268E-03 0.624024 0.197E-02 0.018532 0.445E-04 1083.5862 + 109 -209.559123 0.264E-03 0.624187 0.195E-02 0.018531 0.436E-04 1087.2292 + 110 -209.559123 0.261E-03 0.624213 0.193E-02 0.018530 0.432E-04 1093.4795 + 111 -209.559164 0.262E-03 0.624396 0.193E-02 0.018540 0.438E-04 1103.4797 + 112 -209.559159 0.260E-03 0.624376 0.191E-02 0.018538 0.434E-04 1108.4625 + 113 -209.559165 0.257E-03 0.624313 0.189E-02 0.018542 0.426E-04 1117.9705 + 114 -209.559152 0.255E-03 0.624238 0.187E-02 0.018539 0.423E-04 1125.9411 + 115 -209.559139 0.253E-03 0.624155 0.186E-02 0.018537 0.420E-04 1130.6705 + 116 -209.559120 0.251E-03 0.623978 0.185E-02 0.018536 0.417E-04 1133.3303 + 118 -209.559152 0.248E-03 0.624221 0.183E-02 0.018539 0.411E-04 1142.7783 + 120 -209.559185 0.245E-03 0.624413 0.180E-02 0.018544 0.407E-04 1154.0304 + 121 -209.559182 0.243E-03 0.624339 0.179E-02 0.018546 0.404E-04 1155.5985 + 122 -209.559181 0.241E-03 0.624450 0.178E-02 0.018542 0.402E-04 1162.4644 + 123 -209.559183 0.239E-03 0.624463 0.176E-02 0.018543 0.398E-04 1173.0335 + 124 -209.559179 0.237E-03 0.624445 0.175E-02 0.018543 0.395E-04 1182.9099 + 125 -209.559218 0.239E-03 0.624655 0.175E-02 0.018550 0.398E-04 1195.3006 + 126 -209.559201 0.237E-03 0.624557 0.174E-02 0.018547 0.396E-04 1202.9736 + 127 -209.559197 0.238E-03 0.624611 0.174E-02 0.018542 0.397E-04 1207.7719 + 128 -209.559197 0.236E-03 0.624655 0.172E-02 0.018542 0.394E-04 1214.8659 + 129 -209.559234 0.237E-03 0.624897 0.173E-02 0.018548 0.396E-04 1218.4572 + 131 -209.559265 0.235E-03 0.625137 0.171E-02 0.018552 0.392E-04 1228.4373 + 132 -209.559252 0.233E-03 0.624976 0.170E-02 0.018552 0.389E-04 1229.7731 + 134 -209.559266 0.230E-03 0.625144 0.169E-02 0.018553 0.383E-04 1237.4063 + 135 -209.559286 0.229E-03 0.625242 0.168E-02 0.018557 0.382E-04 1240.8295 + 136 -209.559303 0.228E-03 0.625455 0.168E-02 0.018558 0.379E-04 1244.9123 + 137 -209.559279 0.228E-03 0.625304 0.167E-02 0.018553 0.379E-04 1256.9882 + 138 -209.559270 0.226E-03 0.625307 0.166E-02 0.018551 0.377E-04 1260.3985 + 139 -209.559263 0.225E-03 0.625191 0.165E-02 0.018551 0.374E-04 1264.5293 + 141 -209.559212 0.216E-03 0.624820 0.157E-02 0.018544 0.367E-04 1268.8954 + 142 -209.559180 0.216E-03 0.624610 0.158E-02 0.018539 0.368E-04 1275.7366 + 143 -209.559157 0.216E-03 0.624399 0.158E-02 0.018537 0.366E-04 1284.1377 + 144 -209.559156 0.215E-03 0.624394 0.157E-02 0.018536 0.364E-04 1288.6961 + 145 -209.559145 0.213E-03 0.624340 0.156E-02 0.018534 0.362E-04 1291.2623 + 146 -209.559108 0.215E-03 0.624140 0.156E-02 0.018527 0.365E-04 1297.6102 + 147 -209.559099 0.214E-03 0.624025 0.155E-02 0.018528 0.362E-04 1305.0666 + 148 -209.559152 0.219E-03 0.624415 0.159E-02 0.018535 0.367E-04 1311.3932 + 149 -209.559113 0.221E-03 0.624234 0.159E-02 0.018527 0.375E-04 1313.5630 + 150 -209.559135 0.221E-03 0.624472 0.160E-02 0.018528 0.372E-04 1315.9985 + 151 -209.559102 0.216E-03 0.624205 0.156E-02 0.018524 0.365E-04 1321.1394 + 152 -209.559111 0.215E-03 0.624255 0.155E-02 0.018526 0.363E-04 1331.3583 + 153 -209.559145 0.216E-03 0.624518 0.156E-02 0.018530 0.363E-04 1341.5714 + 154 -209.559171 0.216E-03 0.624645 0.156E-02 0.018535 0.364E-04 1345.1425 + 155 -209.559187 0.215E-03 0.624762 0.155E-02 0.018537 0.363E-04 1353.8255 + 156 -209.559184 0.214E-03 0.624767 0.154E-02 0.018537 0.360E-04 1358.6367 + 157 -209.559218 0.215E-03 0.624927 0.154E-02 0.018543 0.364E-04 1364.6350 + 158 -209.559236 0.215E-03 0.625094 0.154E-02 0.018545 0.362E-04 1366.5847 + 159 -209.559211 0.215E-03 0.624962 0.153E-02 0.018541 0.363E-04 1373.0642 + 160 -209.559192 0.214E-03 0.624819 0.153E-02 0.018538 0.361E-04 1379.3984 + 161 -209.559216 0.214E-03 0.625045 0.154E-02 0.018540 0.360E-04 1381.9225 + 162 -209.559207 0.213E-03 0.625018 0.153E-02 0.018538 0.358E-04 1383.7376 + 163 -209.559169 0.215E-03 0.624757 0.154E-02 0.018532 0.361E-04 1392.6277 + 164 -209.559175 0.216E-03 0.624883 0.157E-02 0.018529 0.357E-04 1395.7649 + 165 -209.559171 0.215E-03 0.624901 0.156E-02 0.018528 0.356E-04 1404.0150 + 167 -209.559177 0.212E-03 0.624934 0.154E-02 0.018529 0.352E-04 1408.4629 + 168 -209.559202 0.213E-03 0.625042 0.153E-02 0.018534 0.354E-04 1411.2400 + 169 -209.559193 0.212E-03 0.624997 0.153E-02 0.018533 0.353E-04 1416.6296 + 170 -209.559212 0.211E-03 0.625102 0.152E-02 0.018537 0.353E-04 1424.3603 + 171 -209.559220 0.210E-03 0.625072 0.151E-02 0.018539 0.352E-04 1432.8864 + 172 -209.559231 0.209E-03 0.625198 0.151E-02 0.018540 0.350E-04 1437.6865 + 173 -209.559252 0.209E-03 0.625290 0.150E-02 0.018544 0.350E-04 1441.6569 + 174 -209.559239 0.208E-03 0.625205 0.150E-02 0.018542 0.349E-04 1448.6322 + 175 -209.559265 0.209E-03 0.625428 0.150E-02 0.018544 0.348E-04 1453.4562 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.854447282842727E-002 + ------- + +.. >>>>> [ RES MEM : 4.070717 GB ] [ VIRT MEM : 16.530041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2111.262096 s ] [ CPU TIME: 263009.492361 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.002769 GB ] [ VIRT MEM : 16.456783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2111.359755 s ] [ CPU TIME: 263020.845234 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8596801616112464 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.45510964 +# PT2 -0.10415491 0.00020859 +# rPT2 -0.10225858 0.00020480 +# +# E+PT2 -209.55926455 0.00020859 +# E+rPT2 -209.55736822 0.00020480 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.582461307645703E-003 + E = -209.455109642146 + Variance = 0.625427875121067 +/- 1.504551388247596E-003 + PT norm = 0.136178092321883 +/- 1.276887943356838E-004 + PT2 = -0.104154908419081 +/- 2.085936257292695E-004 + rPT2 = -0.102258577016131 +/- 2.047957956612533E-004 + E+PT2 = -209.559264550565 +/- 2.085936257292695E-004 + E+rPT2 = -209.557368219162 +/- 2.047957956612533E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.133312125346 + Vee = 230.224817668892 + Vecp = 0.000000000000000E+000 + T = 209.177808947657 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1069 -209.59832468 + -0.1130 -209.59459991 + -0.1303 -209.58465523 + -0.1698 -209.58049921 + -0.2236 -209.58000352 + -0.2827 -209.57976729 + -0.3408 -209.57951082 + =========== =================== + +* Number of unique alpha determinants 183107 +* Number of unique beta determinants 183025 + +.. >>>>> [ RES MEM : 3.526932 GB ] [ VIRT MEM : 16.250240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2123.921469 s ] [ CPU TIME: 264363.279415 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.633135125041008 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4551096421 0.002582 0.145E-02 + 1 -209.4614991497 0.003133 0.758E-04 + 2 -209.4616130213 0.003212 0.587E-05 + 3 -209.4616320676 0.003292 0.109E-05 + 4 -209.4616347299 0.003315 0.112E-06 + 5 -209.4616350599 0.003317 0.111E-07 + 6 -209.4616350918 0.003318 0.140E-08 + 7 -209.4616350957 0.003320 0.176E-09 + 8 -209.4616350962 0.003320 0.171E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.160545 GB ] [ VIRT MEM : 19.902218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2194.734228 s ] [ CPU TIME: 272494.656545 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.660500 GB ] [ VIRT MEM : 16.378765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2194.975021 s ] [ CPU TIME: 272511.885220 s ] <<<<< .. + +* Energy of state 1 -209.4616350961708 +* S^2 of state 1 0.3319954268959975E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.430733 GB ] [ VIRT MEM : 16.142395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2213.286868 s ] [ CPU TIME: 272761.669162 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.485043 GB ] [ VIRT MEM : 16.185371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2214.245527 s ] [ CPU TIME: 272868.553143 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -209.4616350961708 + +.. >>>>> [ RES MEM : 3.875313 GB ] [ VIRT MEM : 16.534996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2215.176618 s ] [ CPU TIME: 272984.941639 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.894642 GB ] [ VIRT MEM : 16.556484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2215.264932 s ] [ CPU TIME: 272996.247079 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 +* Number of tasks 3470496 +* Number of fragmented tasks 35362 +* Number of threads for PT2 128 +* Memory (Gb) 36.95198210224509 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.562891 0.125E-02 0.615626 0.146E-01 0.017821 0.650E-04 229.1524 + 4 -209.563423 0.102E-02 0.620012 0.109E-01 0.017879 0.773E-04 294.1078 + 5 -209.561720 0.195E-02 0.607655 0.152E-01 0.017624 0.278E-03 362.9867 + 6 -209.560963 0.176E-02 0.604368 0.127E-01 0.017469 0.277E-03 429.6592 + 7 -209.560839 0.151E-02 0.602763 0.111E-01 0.017459 0.230E-03 486.5487 + 8 -209.561645 0.154E-02 0.608437 0.112E-01 0.017564 0.226E-03 548.7714 + 9 -209.561472 0.136E-02 0.607609 0.989E-02 0.017520 0.204E-03 611.1595 + 10 -209.561190 0.125E-02 0.605834 0.900E-02 0.017464 0.190E-03 638.8162 + 11 -209.561731 0.126E-02 0.610077 0.921E-02 0.017534 0.186E-03 668.8798 + 12 -209.561700 0.114E-02 0.610113 0.839E-02 0.017516 0.170E-03 724.3848 + 13 -209.561309 0.113E-02 0.606771 0.849E-02 0.017474 0.163E-03 768.8462 + 14 -209.561212 0.105E-02 0.605250 0.800E-02 0.017481 0.151E-03 824.5381 + 15 -209.561328 0.985E-03 0.606023 0.748E-02 0.017501 0.141E-03 878.2487 + 16 -209.561277 0.922E-03 0.605819 0.699E-02 0.017485 0.133E-03 883.4776 + 17 -209.561235 0.866E-03 0.605448 0.657E-02 0.017482 0.125E-03 911.0028 + 18 -209.561357 0.802E-03 0.606308 0.617E-02 0.017499 0.112E-03 956.7702 + 19 -209.561316 0.759E-03 0.606515 0.584E-02 0.017483 0.107E-03 1014.0924 + 20 -209.561168 0.735E-03 0.605775 0.559E-02 0.017449 0.107E-03 1076.2345 + 21 -209.561173 0.698E-03 0.605712 0.531E-02 0.017450 0.102E-03 1078.1305 + 22 -209.560921 0.713E-03 0.604647 0.517E-02 0.017391 0.114E-03 1123.3639 + 23 -209.560865 0.683E-03 0.604027 0.498E-02 0.017390 0.109E-03 1150.2223 + 24 -209.560784 0.659E-03 0.603637 0.478E-02 0.017372 0.106E-03 1195.0322 + 25 -209.560801 0.625E-03 0.604225 0.461E-02 0.017362 0.995E-04 1220.0088 + 26 -209.560658 0.618E-03 0.603175 0.456E-02 0.017343 0.976E-04 1229.3594 + 27 -209.560907 0.645E-03 0.604585 0.461E-02 0.017392 0.106E-03 1287.2614 + 28 -209.560863 0.623E-03 0.604299 0.445E-02 0.017383 0.103E-03 1337.2774 + 29 -209.560994 0.615E-03 0.605077 0.436E-02 0.017404 0.101E-03 1387.2890 + 30 -209.560878 0.606E-03 0.604279 0.429E-02 0.017384 0.999E-04 1441.2028 + 31 -209.560921 0.587E-03 0.604444 0.415E-02 0.017391 0.968E-04 1467.8791 + 32 -209.560928 0.568E-03 0.604508 0.402E-02 0.017391 0.937E-04 1521.2955 + 33 -209.560876 0.553E-03 0.604128 0.391E-02 0.017382 0.913E-04 1546.8729 + 34 -209.560719 0.567E-03 0.603332 0.394E-02 0.017352 0.929E-04 1604.4785 + 35 -209.560876 0.572E-03 0.604251 0.393E-02 0.017380 0.944E-04 1631.2067 + 36 -209.560777 0.565E-03 0.603453 0.391E-02 0.017368 0.926E-04 1660.4957 + 37 -209.560851 0.554E-03 0.604236 0.388E-02 0.017373 0.902E-04 1677.0053 + 38 -209.560858 0.539E-03 0.604368 0.378E-02 0.017369 0.879E-04 1694.6932 + 39 -209.561026 0.569E-03 0.605564 0.395E-02 0.017392 0.919E-04 1722.1413 + 40 -209.561029 0.555E-03 0.605644 0.385E-02 0.017392 0.896E-04 1742.5821 + 41 -209.560989 0.542E-03 0.605272 0.377E-02 0.017389 0.874E-04 1795.8727 + 42 -209.560903 0.536E-03 0.604778 0.372E-02 0.017369 0.876E-04 1839.0046 + 43 -209.560833 0.528E-03 0.604373 0.365E-02 0.017354 0.868E-04 1885.7108 + 44 -209.560745 0.524E-03 0.603731 0.362E-02 0.017343 0.855E-04 1894.6393 + 45 -209.560777 0.513E-03 0.604045 0.356E-02 0.017346 0.836E-04 1922.8870 + 46 -209.560731 0.504E-03 0.603810 0.349E-02 0.017335 0.824E-04 1930.4572 + 47 -209.560772 0.500E-03 0.603932 0.347E-02 0.017345 0.818E-04 1976.7213 + 48 -209.560777 0.489E-03 0.604252 0.341E-02 0.017341 0.802E-04 2002.2312 + 49 -209.560699 0.485E-03 0.603679 0.339E-02 0.017329 0.794E-04 2026.1819 + 50 -209.560704 0.476E-03 0.603641 0.332E-02 0.017331 0.778E-04 2072.9970 + 51 -209.560757 0.469E-03 0.603999 0.327E-02 0.017340 0.767E-04 2097.4052 + 52 -209.560753 0.460E-03 0.604098 0.321E-02 0.017335 0.754E-04 2121.9498 + 53 -209.560770 0.445E-03 0.604036 0.312E-02 0.017345 0.730E-04 2134.7722 + 54 -209.560748 0.438E-03 0.603736 0.307E-02 0.017346 0.717E-04 2159.7278 + 55 -209.560696 0.433E-03 0.603412 0.303E-02 0.017337 0.709E-04 2195.7294 + 56 -209.560669 0.426E-03 0.603189 0.299E-02 0.017334 0.697E-04 2212.7059 + 57 -209.560665 0.418E-03 0.603214 0.293E-02 0.017330 0.686E-04 2217.1503 + 58 -209.560727 0.416E-03 0.603802 0.294E-02 0.017335 0.675E-04 2254.3127 + 59 -209.560682 0.411E-03 0.603562 0.292E-02 0.017324 0.667E-04 2255.5715 + 60 -209.560644 0.406E-03 0.603383 0.288E-02 0.017316 0.661E-04 2274.1671 + 61 -209.560589 0.403E-03 0.602973 0.286E-02 0.017308 0.655E-04 2306.2383 + 62 -209.560546 0.399E-03 0.602649 0.283E-02 0.017302 0.647E-04 2319.8066 + 63 -209.560567 0.393E-03 0.602787 0.279E-02 0.017305 0.637E-04 2356.8761 + 64 -209.560564 0.387E-03 0.602714 0.275E-02 0.017305 0.627E-04 2363.3197 + 65 -209.560561 0.381E-03 0.602729 0.270E-02 0.017305 0.618E-04 2369.9801 + 66 -209.560599 0.377E-03 0.603045 0.268E-02 0.017310 0.610E-04 2376.0859 + 67 -209.560607 0.371E-03 0.603120 0.264E-02 0.017311 0.601E-04 2386.3376 + 68 -209.560563 0.368E-03 0.602713 0.263E-02 0.017308 0.593E-04 2407.3502 + 69 -209.560566 0.372E-03 0.602573 0.265E-02 0.017312 0.596E-04 2430.6175 + 70 -209.560624 0.371E-03 0.603077 0.266E-02 0.017318 0.591E-04 2439.6204 + 71 -209.560656 0.368E-03 0.603326 0.264E-02 0.017322 0.584E-04 2484.9930 + 72 -209.560644 0.363E-03 0.603343 0.260E-02 0.017317 0.578E-04 2486.4069 + 73 -209.560715 0.365E-03 0.603777 0.260E-02 0.017330 0.584E-04 2493.0518 + 74 -209.560641 0.367E-03 0.603219 0.263E-02 0.017319 0.586E-04 2536.7541 + 75 -209.560688 0.366E-03 0.603589 0.262E-02 0.017326 0.582E-04 2548.0867 + 76 -209.560613 0.368E-03 0.603276 0.260E-02 0.017310 0.598E-04 2561.6393 + 77 -209.560573 0.366E-03 0.602958 0.259E-02 0.017304 0.593E-04 2600.1408 + 78 -209.560539 0.362E-03 0.602746 0.256E-02 0.017298 0.588E-04 2630.3534 + 79 -209.560492 0.361E-03 0.602521 0.254E-02 0.017288 0.590E-04 2636.7645 + 80 -209.560449 0.365E-03 0.602108 0.256E-02 0.017286 0.595E-04 2671.5494 + 81 -209.560407 0.363E-03 0.601942 0.253E-02 0.017277 0.594E-04 2680.0815 + 82 -209.560371 0.360E-03 0.601784 0.251E-02 0.017270 0.591E-04 2700.1103 + 83 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0.602435 0.229E-02 0.017279 0.542E-04 2939.1809 + 97 -209.560409 0.328E-03 0.602166 0.228E-02 0.017277 0.537E-04 2975.1387 + 98 -209.560435 0.326E-03 0.602296 0.226E-02 0.017282 0.534E-04 2982.8286 + 100 -209.560473 0.324E-03 0.602582 0.225E-02 0.017288 0.532E-04 2996.1111 + 101 -209.560421 0.325E-03 0.602198 0.226E-02 0.017280 0.532E-04 3003.8326 + 103 -209.560438 0.319E-03 0.602256 0.222E-02 0.017283 0.523E-04 3039.1716 + 104 -209.560392 0.319E-03 0.601857 0.224E-02 0.017278 0.520E-04 3073.5765 + 105 -209.560388 0.316E-03 0.601884 0.222E-02 0.017276 0.515E-04 3108.5066 + 106 -209.560378 0.307E-03 0.601852 0.214E-02 0.017274 0.502E-04 3112.6048 + 107 -209.560398 0.305E-03 0.602027 0.213E-02 0.017276 0.498E-04 3119.4517 + 108 -209.560385 0.302E-03 0.602017 0.211E-02 0.017272 0.494E-04 3122.2143 + 109 -209.560344 0.302E-03 0.601875 0.210E-02 0.017263 0.498E-04 3133.0600 + 110 -209.560415 0.307E-03 0.602296 0.212E-02 0.017275 0.507E-04 3149.4289 + 111 -209.560380 0.307E-03 0.602067 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0.427E-04 3605.5406 + 139 -209.560522 0.259E-03 0.602986 0.181E-02 0.017289 0.424E-04 3612.5659 + 140 -209.560525 0.257E-03 0.603045 0.180E-02 0.017288 0.421E-04 3618.2795 + 141 -209.560537 0.255E-03 0.603083 0.178E-02 0.017292 0.420E-04 3631.8722 + 142 -209.560565 0.255E-03 0.603216 0.178E-02 0.017297 0.420E-04 3644.0991 + 143 -209.560497 0.257E-03 0.602730 0.179E-02 0.017288 0.420E-04 3668.5905 + 144 -209.560497 0.255E-03 0.602742 0.177E-02 0.017288 0.417E-04 3681.3602 + 145 -209.560506 0.253E-03 0.602871 0.177E-02 0.017289 0.414E-04 3683.5322 + 146 -209.560512 0.251E-03 0.602908 0.175E-02 0.017290 0.411E-04 3705.6227 + 147 -209.560537 0.251E-03 0.603093 0.175E-02 0.017294 0.411E-04 3725.0377 + 148 -209.560544 0.249E-03 0.603217 0.175E-02 0.017293 0.408E-04 3737.9252 + 149 -209.560535 0.248E-03 0.603193 0.173E-02 0.017291 0.406E-04 3751.5397 + 150 -209.560536 0.246E-03 0.603269 0.172E-02 0.017289 0.404E-04 3757.2171 + 151 -209.560531 0.245E-03 0.603261 0.171E-02 0.017287 0.401E-04 3770.5586 + 152 -209.560558 0.245E-03 0.603497 0.172E-02 0.017290 0.400E-04 3798.7190 + 153 -209.560548 0.243E-03 0.603391 0.171E-02 0.017290 0.397E-04 3816.2447 + 154 -209.560557 0.243E-03 0.603581 0.169E-02 0.017286 0.400E-04 3842.2502 + 155 -209.560568 0.241E-03 0.603651 0.168E-02 0.017288 0.398E-04 3866.1378 + 156 -209.560572 0.240E-03 0.603763 0.168E-02 0.017286 0.396E-04 3877.4441 + 157 -209.560559 0.239E-03 0.603709 0.167E-02 0.017284 0.394E-04 3886.0905 + 158 -209.560567 0.237E-03 0.603734 0.165E-02 0.017286 0.392E-04 3893.6191 + 159 -209.560569 0.236E-03 0.603790 0.165E-02 0.017285 0.390E-04 3907.2822 + 160 -209.560565 0.234E-03 0.603741 0.164E-02 0.017285 0.387E-04 3921.7195 + 161 -209.560572 0.233E-03 0.603821 0.163E-02 0.017285 0.385E-04 3929.1798 + 162 -209.560570 0.232E-03 0.603871 0.162E-02 0.017283 0.383E-04 3937.9195 + 163 -209.560571 0.230E-03 0.603809 0.161E-02 0.017285 0.381E-04 3962.4737 + 164 -209.560589 0.229E-03 0.603953 0.161E-02 0.017287 0.379E-04 3966.3660 + 165 -209.560588 0.228E-03 0.603896 0.160E-02 0.017288 0.377E-04 3975.2753 + 166 -209.560573 0.227E-03 0.603813 0.159E-02 0.017285 0.375E-04 3981.6006 + 167 -209.560591 0.226E-03 0.604015 0.159E-02 0.017286 0.373E-04 3995.7835 + 168 -209.560596 0.224E-03 0.604053 0.158E-02 0.017287 0.366E-04 4001.1404 + 169 -209.560609 0.224E-03 0.604136 0.158E-02 0.017289 0.365E-04 4022.0134 + 170 -209.560612 0.222E-03 0.604134 0.157E-02 0.017290 0.363E-04 4041.1116 + 171 -209.560623 0.221E-03 0.604198 0.156E-02 0.017292 0.361E-04 4048.9281 + 172 -209.560630 0.220E-03 0.604174 0.155E-02 0.017295 0.360E-04 4072.2855 + 173 -209.560635 0.219E-03 0.604139 0.154E-02 0.017297 0.359E-04 4082.3265 + 174 -209.560582 0.224E-03 0.603827 0.156E-02 0.017288 0.368E-04 4097.6895 + 175 -209.560573 0.223E-03 0.603776 0.156E-02 0.017286 0.367E-04 4111.2388 + 176 -209.560577 0.222E-03 0.603794 0.155E-02 0.017287 0.365E-04 4120.2651 + 177 -209.560583 0.220E-03 0.603860 0.154E-02 0.017287 0.363E-04 4130.0465 + 179 -209.560598 0.213E-03 0.603948 0.149E-02 0.017289 0.353E-04 4143.6428 + 180 -209.560582 0.212E-03 0.603848 0.149E-02 0.017287 0.352E-04 4148.6616 + 181 -209.560614 0.214E-03 0.603993 0.149E-02 0.017294 0.356E-04 4166.1663 + 182 -209.560623 0.213E-03 0.604017 0.148E-02 0.017296 0.355E-04 4190.7237 + 184 -209.560612 0.210E-03 0.603930 0.146E-02 0.017294 0.351E-04 4194.5152 + 185 -209.560629 0.210E-03 0.604030 0.146E-02 0.017297 0.350E-04 4204.3286 + 186 -209.560611 0.210E-03 0.603929 0.145E-02 0.017293 0.350E-04 4217.4749 + 187 -209.560588 0.210E-03 0.603814 0.145E-02 0.017289 0.351E-04 4221.5562 + 188 -209.560587 0.209E-03 0.603795 0.144E-02 0.017289 0.349E-04 4234.5872 + 189 -209.560593 0.208E-03 0.603804 0.144E-02 0.017291 0.348E-04 4244.5474 + 190 -209.560593 0.207E-03 0.603779 0.143E-02 0.017291 0.346E-04 4258.6588 + 191 -209.560579 0.206E-03 0.603654 0.143E-02 0.017290 0.344E-04 4272.8949 + 192 -209.560571 0.205E-03 0.603651 0.142E-02 0.017288 0.344E-04 4282.7989 + 193 -209.560573 0.204E-03 0.603706 0.141E-02 0.017287 0.342E-04 4292.9119 + 194 -209.560642 0.199E-03 0.604232 0.138E-02 0.017296 0.335E-04 4314.2069 + 195 -209.560650 0.198E-03 0.604316 0.138E-02 0.017296 0.333E-04 4322.9820 + 196 -209.560646 0.197E-03 0.604305 0.137E-02 0.017295 0.332E-04 4327.9425 + 197 -209.560640 0.197E-03 0.604325 0.137E-02 0.017293 0.331E-04 4335.4370 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.729257657423256E-002 + ------- + +.. >>>>> [ RES MEM : 5.303455 GB ] [ VIRT MEM : 17.567196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6562.631415 s ] [ CPU TIME: 826253.966495 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.303455 GB ] [ VIRT MEM : 17.567196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6562.716927 s ] [ CPU TIME: 826258.371063 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8667446947172963 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.46163510 +# PT2 -0.09900495 0.00019658 +# rPT2 -0.09732200 0.00019324 +# +# E+PT2 -209.56064004 0.00019658 +# E+rPT2 -209.55895710 0.00019324 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.319954268959975E-003 + E = -209.461635096171 + Variance = 0.604324672049849 +/- 1.365795875686818E-003 + PT norm = 0.131501241721257 +/- 1.258872772461073E-004 + PT2 = -9.900494801445940E-002 +/- 1.965778011758942E-004 + rPT2 = -9.732199987919103E-002 +/- 1.932362485509101E-004 + E+PT2 = -209.560640044185 +/- 1.965778011758942E-004 + E+rPT2 = -209.558957096050 +/- 1.932362485509101E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.149695987837 + Vee = 230.216859457273 + Vecp = 0.000000000000000E+000 + T = 209.195625567741 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1023 -209.59028096 + -0.1069 -209.59402254 + -0.1130 -209.59367140 + -0.1303 -209.58631476 + -0.1698 -209.58161845 + -0.2236 -209.58070722 + -0.2827 -209.58030579 + =========== =================== + +* Number of unique alpha determinants 293516 +* Number of unique beta determinants 293171 + +.. >>>>> [ RES MEM : 5.114239 GB ] [ VIRT MEM : 17.717865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6588.623260 s ] [ CPU TIME: 829033.150978 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.884539682418108 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4616350962 0.003320 0.151E-02 + 1 -209.4685301126 0.003883 0.154E-03 + 2 -209.4686655926 0.003952 0.612E-05 + 3 -209.4686859210 0.004058 0.911E-06 + 4 -209.4686882675 0.004080 0.126E-06 + 5 -209.4686886044 0.004079 0.146E-07 + 6 -209.4686886453 0.004078 0.192E-08 + 7 -209.4686886502 0.004079 0.234E-09 + 8 -209.4686886509 0.004079 0.278E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.945480 GB ] [ VIRT MEM : 24.603832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6758.552326 s ] [ CPU TIME: 848592.287810 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.945435 GB ] [ VIRT MEM : 17.556942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6759.000977 s ] [ CPU TIME: 848608.075684 s ] <<<<< .. + +* Energy of state 1 -209.4686886508809 +* S^2 of state 1 0.4079045095171347E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.498783 GB ] [ VIRT MEM : 17.084949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6784.794629 s ] [ CPU TIME: 848907.430087 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.305370 GB ] [ VIRT MEM : 16.474232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6786.507083 s ] [ CPU TIME: 849041.120326 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -209.4686886508809 + +.. >>>>> [ RES MEM : 5.087742 GB ] [ VIRT MEM : 17.189091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6788.149521 s ] [ CPU TIME: 849240.541858 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.126751 GB ] [ VIRT MEM : 17.232063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6788.242599 s ] [ CPU TIME: 849245.043778 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 +* Number of tasks 6616239 +* Number of fragmented tasks 35913 +* Number of threads for PT2 128 +* Memory (Gb) 37.25519705828279 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.564985 0.104E-02 0.604512 0.108E-01 0.016248 0.180E-03 558.0432 + 4 -209.565185 0.737E-03 0.608275 0.836E-02 0.016245 0.119E-03 715.1276 + 5 -209.564741 0.732E-03 0.607522 0.637E-02 0.016139 0.145E-03 866.0092 + 6 -209.564387 0.697E-03 0.603650 0.656E-02 0.016133 0.117E-03 1019.7591 + 7 -209.564459 0.589E-03 0.604332 0.554E-02 0.016150 0.997E-04 1164.9447 + 8 -209.564350 0.526E-03 0.603263 0.496E-02 0.016144 0.886E-04 1311.2095 + 9 -209.564408 0.465E-03 0.601985 0.455E-02 0.016203 0.987E-04 1470.5695 + 10 -209.564410 0.422E-03 0.601592 0.411E-02 0.016215 0.883E-04 1518.1884 + 11 -209.564115 0.486E-03 0.599874 0.410E-02 0.016172 0.911E-04 1579.8907 + 12 -209.564399 0.530E-03 0.600985 0.391E-02 0.016233 0.104E-03 1708.8198 + 13 -209.564263 0.483E-03 0.599496 0.377E-02 0.016230 0.927E-04 1807.3157 + 14 -209.564251 0.447E-03 0.599812 0.350E-02 0.016224 0.860E-04 1939.7922 + 15 -209.564090 0.446E-03 0.598617 0.347E-02 0.016194 0.856E-04 2056.7218 + 16 -209.564171 0.425E-03 0.598641 0.325E-02 0.016221 0.847E-04 2075.0954 + 17 -209.564302 0.416E-03 0.599404 0.311E-02 0.016246 0.835E-04 2125.5878 + 18 -209.564043 0.472E-03 0.597502 0.351E-02 0.016210 0.868E-04 2247.9762 + 19 -209.563756 0.533E-03 0.595813 0.374E-02 0.016158 0.975E-04 2380.4017 + 20 -209.563666 0.513E-03 0.594717 0.371E-02 0.016155 0.925E-04 2522.1038 + 21 -209.563526 0.508E-03 0.593606 0.370E-02 0.016139 0.893E-04 2550.1543 + 22 -209.563365 0.511E-03 0.591996 0.389E-02 0.016127 0.861E-04 2638.1537 + 23 -209.563246 0.510E-03 0.591099 0.385E-02 0.016109 0.856E-04 2712.2823 + 24 -209.563259 0.489E-03 0.590628 0.371E-02 0.016124 0.832E-04 2800.1816 + 25 -209.563145 0.482E-03 0.590245 0.358E-02 0.016097 0.845E-04 2859.2570 + 26 -209.563211 0.468E-03 0.590686 0.347E-02 0.016109 0.822E-04 2889.4043 + 27 -209.563100 0.464E-03 0.589813 0.345E-02 0.016094 0.804E-04 3014.1592 + 28 -209.562866 0.505E-03 0.588170 0.371E-02 0.016057 0.861E-04 3141.4887 + 29 -209.562868 0.487E-03 0.588321 0.359E-02 0.016054 0.832E-04 3275.2196 + 30 -209.562947 0.477E-03 0.588924 0.352E-02 0.016063 0.808E-04 3403.7819 + 31 -209.562964 0.462E-03 0.588757 0.341E-02 0.016073 0.791E-04 3467.6575 + 32 -209.562817 0.471E-03 0.587877 0.342E-02 0.016046 0.811E-04 3595.2309 + 33 -209.562819 0.456E-03 0.588262 0.333E-02 0.016039 0.789E-04 3633.2146 + 34 -209.562673 0.466E-03 0.586835 0.354E-02 0.016029 0.772E-04 3760.9271 + 35 -209.562611 0.457E-03 0.586133 0.351E-02 0.016026 0.750E-04 3835.9765 + 36 -209.562673 0.446E-03 0.586409 0.340E-02 0.016040 0.746E-04 3906.4208 + 37 -209.562708 0.435E-03 0.586471 0.331E-02 0.016047 0.730E-04 3977.3848 + 38 -209.562754 0.426E-03 0.586868 0.325E-02 0.016050 0.711E-04 4015.9815 + 39 -209.562729 0.415E-03 0.586672 0.317E-02 0.016047 0.693E-04 4078.1647 + 40 -209.562738 0.405E-03 0.586295 0.311E-02 0.016058 0.685E-04 4136.3544 + 41 -209.562619 0.413E-03 0.585134 0.325E-02 0.016047 0.677E-04 4245.7818 + 42 -209.562610 0.412E-03 0.585130 0.322E-02 0.016045 0.671E-04 4359.2343 + 43 -209.562497 0.418E-03 0.584192 0.328E-02 0.016031 0.669E-04 4476.8439 + 44 -209.562440 0.412E-03 0.583773 0.323E-02 0.016023 0.659E-04 4501.9272 + 45 -209.562404 0.404E-03 0.583587 0.316E-02 0.016017 0.647E-04 4570.1055 + 46 -209.562337 0.401E-03 0.582998 0.315E-02 0.016009 0.637E-04 4593.0273 + 47 -209.562328 0.393E-03 0.583122 0.308E-02 0.016002 0.627E-04 4707.9419 + 48 -209.562255 0.383E-03 0.582806 0.300E-02 0.015986 0.616E-04 4750.3966 + 49 -209.562289 0.377E-03 0.582997 0.294E-02 0.015993 0.606E-04 4818.7118 + 50 -209.562272 0.370E-03 0.583034 0.288E-02 0.015987 0.597E-04 4911.5572 + 51 -209.562246 0.363E-03 0.582878 0.283E-02 0.015981 0.588E-04 4959.2924 + 52 -209.562170 0.364E-03 0.582414 0.281E-02 0.015969 0.590E-04 5004.5097 + 53 -209.562131 0.359E-03 0.582196 0.277E-02 0.015961 0.583E-04 5037.6393 + 54 -209.562080 0.356E-03 0.581946 0.273E-02 0.015952 0.581E-04 5122.4908 + 55 -209.562139 0.355E-03 0.582240 0.269E-02 0.015964 0.584E-04 5195.6606 + 56 -209.562141 0.343E-03 0.582423 0.264E-02 0.015960 0.560E-04 5223.6587 + 57 -209.562090 0.341E-03 0.581982 0.263E-02 0.015954 0.552E-04 5233.2717 + 58 -209.562062 0.336E-03 0.581644 0.261E-02 0.015955 0.543E-04 5326.0759 + 59 -209.562045 0.331E-03 0.581190 0.260E-02 0.015961 0.537E-04 5337.8907 + 60 -209.562084 0.328E-03 0.581419 0.257E-02 0.015967 0.531E-04 5388.9754 + 61 -209.562223 0.351E-03 0.582134 0.263E-02 0.015994 0.588E-04 5435.6446 + 62 -209.562188 0.347E-03 0.581867 0.260E-02 0.015991 0.580E-04 5493.7429 + 63 -209.562201 0.342E-03 0.582120 0.257E-02 0.015989 0.571E-04 5575.4584 + 64 -209.562217 0.337E-03 0.582047 0.253E-02 0.015996 0.566E-04 5589.1322 + 65 -209.562235 0.332E-03 0.582222 0.250E-02 0.015996 0.557E-04 5611.0011 + 66 -209.562181 0.323E-03 0.581589 0.244E-02 0.015995 0.544E-04 5612.8659 + 67 -209.562129 0.322E-03 0.581089 0.245E-02 0.015990 0.538E-04 5659.8849 + 68 -209.562161 0.319E-03 0.581232 0.242E-02 0.015996 0.534E-04 5699.3583 + 69 -209.562120 0.317E-03 0.581024 0.240E-02 0.015988 0.532E-04 5773.3763 + 70 -209.562144 0.313E-03 0.581161 0.236E-02 0.015992 0.526E-04 5792.9409 + 71 -209.562088 0.314E-03 0.580858 0.235E-02 0.015982 0.529E-04 5887.6397 + 72 -209.562009 0.319E-03 0.580185 0.241E-02 0.015974 0.526E-04 5900.2505 + 73 -209.562010 0.315E-03 0.580156 0.238E-02 0.015975 0.519E-04 5929.4240 + 74 -209.562056 0.314E-03 0.580684 0.241E-02 0.015976 0.512E-04 6023.8365 + 75 -209.562046 0.310E-03 0.580677 0.237E-02 0.015972 0.507E-04 6053.3586 + 76 -209.561992 0.305E-03 0.580289 0.232E-02 0.015966 0.503E-04 6091.3267 + 77 -209.561938 0.306E-03 0.579708 0.236E-02 0.015963 0.498E-04 6182.3202 + 78 -209.561993 0.307E-03 0.580166 0.238E-02 0.015968 0.494E-04 6240.8626 + 79 -209.562005 0.303E-03 0.580044 0.235E-02 0.015975 0.492E-04 6250.9328 + 80 -209.562008 0.299E-03 0.580216 0.233E-02 0.015972 0.487E-04 6338.3415 + 81 -209.562018 0.296E-03 0.580180 0.230E-02 0.015976 0.483E-04 6362.1582 + 82 -209.562103 0.304E-03 0.580677 0.232E-02 0.015991 0.500E-04 6404.7304 + 83 -209.562099 0.301E-03 0.580848 0.233E-02 0.015987 0.494E-04 6421.2061 + 84 -209.562070 0.299E-03 0.580636 0.231E-02 0.015983 0.489E-04 6480.6621 + 85 -209.562087 0.295E-03 0.580796 0.229E-02 0.015985 0.484E-04 6510.8106 + 86 -209.562047 0.295E-03 0.580473 0.228E-02 0.015980 0.481E-04 6583.8899 + 87 -209.562074 0.293E-03 0.580564 0.226E-02 0.015985 0.479E-04 6651.6231 + 88 -209.562059 0.290E-03 0.580409 0.224E-02 0.015985 0.473E-04 6669.9768 + 89 -209.562055 0.286E-03 0.580315 0.222E-02 0.015985 0.468E-04 6705.8321 + 90 -209.562064 0.283E-03 0.580309 0.219E-02 0.015988 0.463E-04 6725.6566 + 91 -209.562050 0.281E-03 0.580245 0.217E-02 0.015985 0.459E-04 6806.4221 + 92 -209.562060 0.278E-03 0.580294 0.214E-02 0.015987 0.454E-04 6843.1360 + 93 -209.562001 0.286E-03 0.579792 0.221E-02 0.015980 0.462E-04 6881.7755 + 94 -209.561976 0.284E-03 0.579544 0.220E-02 0.015978 0.457E-04 6900.1974 + 95 -209.562003 0.283E-03 0.579595 0.218E-02 0.015985 0.458E-04 6920.4777 + 96 -209.561966 0.282E-03 0.579249 0.218E-02 0.015982 0.454E-04 6971.4029 + 97 -209.561962 0.279E-03 0.579375 0.216E-02 0.015977 0.452E-04 7038.5179 + 98 -209.561916 0.280E-03 0.579141 0.215E-02 0.015968 0.455E-04 7061.5893 + 99 -209.561898 0.278E-03 0.579048 0.213E-02 0.015965 0.452E-04 7067.0691 + 100 -209.561922 0.276E-03 0.579169 0.212E-02 0.015969 0.450E-04 7103.5699 + 101 -209.562014 0.288E-03 0.579523 0.212E-02 0.015990 0.494E-04 7137.2201 + 102 -209.562002 0.286E-03 0.579288 0.212E-02 0.015993 0.489E-04 7140.5336 + 103 -209.561966 0.285E-03 0.579008 0.211E-02 0.015988 0.487E-04 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0.230E-03 0.578870 0.168E-02 0.016015 0.399E-04 8678.0276 + 144 -209.562100 0.228E-03 0.579316 0.167E-02 0.016018 0.391E-04 8721.8947 + 145 -209.562109 0.226E-03 0.579334 0.166E-02 0.016020 0.389E-04 8740.3739 + 146 -209.562127 0.226E-03 0.579558 0.166E-02 0.016020 0.387E-04 8764.0834 + 147 -209.562101 0.226E-03 0.579330 0.166E-02 0.016017 0.385E-04 8816.1601 + 148 -209.562091 0.224E-03 0.579241 0.165E-02 0.016016 0.382E-04 8838.8602 + 149 -209.562082 0.223E-03 0.579127 0.165E-02 0.016015 0.380E-04 8893.1143 + 150 -209.562098 0.222E-03 0.579297 0.165E-02 0.016016 0.377E-04 8914.5368 + 151 -209.562094 0.221E-03 0.579224 0.164E-02 0.016017 0.375E-04 8938.0800 + 152 -209.562077 0.220E-03 0.579118 0.163E-02 0.016014 0.373E-04 8991.4669 + 153 -209.562054 0.220E-03 0.578993 0.162E-02 0.016010 0.373E-04 9032.6419 + 154 -209.562071 0.219E-03 0.579160 0.162E-02 0.016011 0.371E-04 9084.0230 + 155 -209.562119 0.223E-03 0.579398 0.163E-02 0.016022 0.382E-04 9121.1401 + 156 -209.562103 0.222E-03 0.579280 0.162E-02 0.016019 0.381E-04 9146.1366 + 157 -209.562132 0.222E-03 0.579562 0.164E-02 0.016022 0.380E-04 9180.7263 + 158 -209.562120 0.221E-03 0.579460 0.163E-02 0.016020 0.378E-04 9201.6429 + 159 -209.562154 0.220E-03 0.579646 0.161E-02 0.016027 0.376E-04 9242.5750 + 160 -209.562163 0.219E-03 0.579755 0.160E-02 0.016027 0.374E-04 9265.7781 + 161 -209.562151 0.218E-03 0.579668 0.160E-02 0.016026 0.372E-04 9278.7538 + 162 -209.562146 0.217E-03 0.579622 0.159E-02 0.016025 0.369E-04 9301.3152 + 163 -209.562178 0.218E-03 0.579844 0.159E-02 0.016030 0.371E-04 9355.9886 + 164 -209.562200 0.217E-03 0.580030 0.159E-02 0.016032 0.369E-04 9363.1653 + 165 -209.562173 0.218E-03 0.579837 0.160E-02 0.016028 0.369E-04 9403.4770 + 166 -209.562169 0.217E-03 0.579718 0.159E-02 0.016030 0.367E-04 9413.2474 + 167 -209.562164 0.215E-03 0.579728 0.158E-02 0.016029 0.365E-04 9436.3304 + 168 -209.562165 0.214E-03 0.579635 0.158E-02 0.016032 0.365E-04 9462.5971 + 169 -209.562135 0.215E-03 0.579439 0.158E-02 0.016028 0.365E-04 9504.3843 + 170 -209.562171 0.216E-03 0.579631 0.158E-02 0.016034 0.368E-04 9558.4271 + 171 -209.562156 0.216E-03 0.579534 0.157E-02 0.016031 0.367E-04 9594.6675 + 172 -209.562138 0.212E-03 0.579335 0.153E-02 0.016031 0.367E-04 9646.3674 + 173 -209.562154 0.212E-03 0.579500 0.153E-02 0.016032 0.365E-04 9660.8700 + 174 -209.562136 0.211E-03 0.579270 0.154E-02 0.016032 0.363E-04 9704.2810 + 175 -209.562129 0.210E-03 0.579234 0.153E-02 0.016031 0.361E-04 9752.8609 + 176 -209.562117 0.209E-03 0.579115 0.153E-02 0.016030 0.359E-04 9778.6695 + 177 -209.562120 0.208E-03 0.579087 0.152E-02 0.016031 0.357E-04 9814.8498 + 178 -209.562090 0.209E-03 0.578905 0.152E-02 0.016026 0.358E-04 9820.6306 + 179 -209.562104 0.208E-03 0.578956 0.152E-02 0.016029 0.358E-04 9837.6719 + 180 -209.562105 0.207E-03 0.579007 0.151E-02 0.016028 0.356E-04 9849.7576 + 181 -209.562094 0.206E-03 0.578916 0.150E-02 0.016027 0.354E-04 9896.0686 + 182 -209.562083 0.205E-03 0.578841 0.150E-02 0.016025 0.352E-04 9937.1531 + 183 -209.562114 0.207E-03 0.579037 0.150E-02 0.016030 0.354E-04 9949.9948 + 184 -209.562116 0.205E-03 0.579060 0.149E-02 0.016030 0.352E-04 9966.3952 + 185 -209.562115 0.203E-03 0.579156 0.148E-02 0.016027 0.348E-04 9975.2464 + 186 -209.562114 0.202E-03 0.579157 0.147E-02 0.016027 0.346E-04 10008.5631 + 187 -209.562094 0.202E-03 0.579010 0.147E-02 0.016024 0.345E-04 10023.9956 + 188 -209.562109 0.202E-03 0.579126 0.147E-02 0.016026 0.344E-04 10053.0479 + 189 -209.562101 0.201E-03 0.579072 0.146E-02 0.016024 0.342E-04 10075.0847 + 190 -209.562101 0.200E-03 0.579113 0.146E-02 0.016024 0.341E-04 10108.8493 + 191 -209.562088 0.199E-03 0.579047 0.145E-02 0.016021 0.340E-04 10135.9202 + 192 -209.562087 0.198E-03 0.579064 0.144E-02 0.016021 0.338E-04 10161.4897 + 193 -209.562104 0.198E-03 0.579188 0.144E-02 0.016023 0.337E-04 10187.6030 + 194 -209.562101 0.197E-03 0.579125 0.144E-02 0.016024 0.336E-04 10238.7091 + 195 -209.562111 0.196E-03 0.579237 0.143E-02 0.016024 0.334E-04 10254.9104 + 196 -209.562084 0.197E-03 0.579039 0.144E-02 0.016020 0.335E-04 10278.9613 + 197 -209.562075 0.196E-03 0.578980 0.143E-02 0.016018 0.333E-04 10296.3058 + 198 -209.562093 0.196E-03 0.579067 0.143E-02 0.016022 0.333E-04 10329.2481 + 199 -209.562126 0.198E-03 0.579245 0.143E-02 0.016028 0.338E-04 10338.1175 + 200 -209.562142 0.193E-03 0.579449 0.141E-02 0.016027 0.330E-04 10345.7364 + 201 -209.562135 0.193E-03 0.579437 0.140E-02 0.016025 0.329E-04 10369.7787 + 202 -209.562184 0.198E-03 0.579778 0.143E-02 0.016033 0.335E-04 10388.2266 + 203 -209.562167 0.198E-03 0.579707 0.143E-02 0.016029 0.336E-04 10414.9460 + 204 -209.562154 0.197E-03 0.579677 0.142E-02 0.016025 0.336E-04 10428.3594 + 205 -209.562151 0.196E-03 0.579622 0.142E-02 0.016026 0.334E-04 10447.9675 + 206 -209.562145 0.195E-03 0.579618 0.141E-02 0.016024 0.333E-04 10462.6250 + 207 -209.562151 0.194E-03 0.579668 0.140E-02 0.016025 0.331E-04 10499.3452 + 208 -209.562135 0.194E-03 0.579578 0.140E-02 0.016022 0.331E-04 10514.4459 + 209 -209.562118 0.194E-03 0.579491 0.139E-02 0.016018 0.331E-04 10533.0404 + 210 -209.562117 0.193E-03 0.579538 0.139E-02 0.016017 0.330E-04 10550.7386 + 211 -209.562144 0.194E-03 0.579719 0.139E-02 0.016021 0.332E-04 10556.3424 + 212 -209.562154 0.192E-03 0.579873 0.137E-02 0.016020 0.329E-04 10571.6006 + 213 -209.562160 0.191E-03 0.579919 0.137E-02 0.016021 0.328E-04 10601.2278 + 214 -209.562163 0.190E-03 0.579954 0.136E-02 0.016021 0.326E-04 10623.8656 + 215 -209.562160 0.189E-03 0.579912 0.136E-02 0.016021 0.325E-04 10660.2671 + 216 -209.562156 0.189E-03 0.579891 0.135E-02 0.016020 0.323E-04 10686.0071 + 217 -209.562161 0.188E-03 0.579927 0.134E-02 0.016021 0.322E-04 10710.1268 + 218 -209.562132 0.189E-03 0.579695 0.136E-02 0.016017 0.323E-04 10737.7681 + 219 -209.562122 0.189E-03 0.579613 0.135E-02 0.016016 0.322E-04 10749.3115 + 220 -209.562143 0.189E-03 0.579756 0.136E-02 0.016019 0.322E-04 10765.8513 + 221 -209.562131 0.188E-03 0.579683 0.135E-02 0.016017 0.321E-04 10797.4325 + 222 -209.562133 0.188E-03 0.579740 0.135E-02 0.016016 0.320E-04 10821.0850 + 223 -209.562125 0.187E-03 0.579722 0.134E-02 0.016014 0.319E-04 10829.0912 + 224 -209.562129 0.186E-03 0.579758 0.134E-02 0.016014 0.317E-04 10857.2172 + 225 -209.562144 0.186E-03 0.579863 0.133E-02 0.016017 0.317E-04 10867.6472 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.601699264760096E-002 + ------- + +.. >>>>> [ RES MEM : 9.416893 GB ] [ VIRT MEM : 21.385284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17685.053490 s ] [ CPU TIME: 2233540.580649 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.494877 GB ] [ VIRT MEM : 21.471230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17685.175160 s ] [ CPU TIME: 2233540.702176 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8743509931540908 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.46868865 +# PT2 -0.09345540 0.00018589 +# rPT2 -0.09198212 0.00018296 +# +# E+PT2 -209.56214405 0.00018589 +# E+rPT2 -209.56067077 0.00018296 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.079045095171347E-003 + E = -209.468688650881 + Variance = 0.579863075905166 +/- 1.333645935009395E-003 + PT norm = 0.126558257919430 +/- 1.253277488049537E-004 + PT2 = -9.345539594171035E-002 +/- 1.858901018735316E-004 + rPT2 = -9.198211901769320E-002 +/- 1.829596386858919E-004 + E+PT2 = -209.562144046823 +/- 1.858901018735316E-004 + E+rPT2 = -209.560670769899 +/- 1.829596386858919E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.164127298638 + Vee = 230.205870058336 + Vecp = 0.000000000000000E+000 + T = 209.213992722769 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0973 -209.59018966 + -0.1023 -209.59023132 + -0.1069 -209.59230909 + -0.1130 -209.59268688 + -0.1303 -209.58743119 + -0.1698 -209.58262179 + -0.2236 -209.58137426 + =========== =================== + +* Number of unique alpha determinants 477625 +* Number of unique beta determinants 477131 + +.. >>>>> [ RES MEM : 7.196152 GB ] [ VIRT MEM : 20.195160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17774.228443 s ] [ CPU TIME: 2243585.844333 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.19466567784548 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4686886509 0.004079 0.162E-02 + 1 -209.4763847772 0.004639 0.170E-03 + 2 -209.4765290952 0.004710 0.616E-05 + 3 -209.4765500745 0.004824 0.852E-06 + 4 -209.4765522551 0.004845 0.121E-06 + 5 -209.4765525636 0.004843 0.159E-07 + 6 -209.4765526101 0.004839 0.279E-08 + 7 -209.4765526171 0.004837 0.383E-09 + 8 -209.4765526183 0.004837 0.625E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.099369 GB ] [ VIRT MEM : 34.166134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18444.605550 s ] [ CPU TIME: 2321827.666503 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.021187 GB ] [ VIRT MEM : 19.986427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18445.463046 s ] [ CPU TIME: 2321836.417707 s ] <<<<< .. + +* Energy of state 1 -209.4765526183096 +* S^2 of state 1 0.4836799217731173E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.012890 GB ] [ VIRT MEM : 19.986427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18501.368617 s ] [ CPU TIME: 2322432.064198 s ] <<<<< .. + +* Number of generators 10485747 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.783546 GB ] [ VIRT MEM : 18.946800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18504.692236 s ] [ CPU TIME: 2322654.890710 s ] <<<<< .. + +* Number of selectors 10485747 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.4765526183096 + +.. >>>>> [ RES MEM : 7.736183 GB ] [ VIRT MEM : 19.931194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18509.499239 s ] [ CPU TIME: 2323170.995322 s ] <<<<< .. + +* Number of generators 10485747 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.675041 GB ] [ VIRT MEM : 19.866730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18509.777887 s ] [ CPU TIME: 2323171.273787 s ] <<<<< .. + +* Number of selectors 10485747 +* pt2_n_tasks_max 638 +* Number of tasks 12062156 +* Number of fragmented tasks 36132 +* Number of threads for PT2 128 +* Memory (Gb) 37.05312050390989 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.565969 0.437E-02 0.568543 0.265E-01 0.014922 0.813E-03 315.4744 + 4 -209.565447 0.298E-02 0.565348 0.180E-01 0.014832 0.553E-03 396.2977 + 5 -209.565826 0.229E-02 0.566506 0.137E-01 0.014915 0.427E-03 400.3337 + 6 -209.565486 0.187E-02 0.564275 0.113E-01 0.014850 0.351E-03 462.0941 + 7 -209.565411 0.156E-02 0.564753 0.940E-02 0.014813 0.293E-03 481.4216 + 8 -209.564947 0.143E-02 0.562039 0.859E-02 0.014728 0.267E-03 521.8925 + 9 -209.564336 0.140E-02 0.556991 0.917E-02 0.014658 0.245E-03 568.5232 + 10 -209.564651 0.129E-02 0.557904 0.822E-02 0.014745 0.236E-03 590.6886 + 11 -209.564693 0.116E-02 0.559134 0.744E-02 0.014733 0.211E-03 602.3320 + 12 -209.564447 0.108E-02 0.556849 0.717E-02 0.014716 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0.014641 0.335E-04 3095.5213 + 270 -209.563889 0.202E-03 0.553230 0.140E-02 0.014638 0.335E-04 3110.0850 + 272 -209.563874 0.201E-03 0.553128 0.140E-02 0.014635 0.334E-04 3137.3826 + 277 -209.563878 0.199E-03 0.553193 0.138E-02 0.014634 0.330E-04 3140.4937 + 279 -209.563839 0.200E-03 0.552805 0.139E-02 0.014631 0.330E-04 3153.9938 + 280 -209.563831 0.199E-03 0.552742 0.138E-02 0.014630 0.329E-04 3155.8375 + 282 -209.563834 0.198E-03 0.552847 0.138E-02 0.014629 0.327E-04 3166.5205 + 284 -209.563834 0.197E-03 0.552910 0.137E-02 0.014628 0.325E-04 3174.2948 + 287 -209.563818 0.195E-03 0.552775 0.135E-02 0.014626 0.322E-04 3178.6538 + 288 -209.563829 0.194E-03 0.552859 0.135E-02 0.014627 0.321E-04 3197.8154 + 289 -209.563821 0.194E-03 0.552830 0.135E-02 0.014625 0.320E-04 3204.4176 + 292 -209.563843 0.196E-03 0.553013 0.137E-02 0.014628 0.323E-04 3206.7363 + 294 -209.563847 0.195E-03 0.553094 0.137E-02 0.014628 0.321E-04 3222.0577 + 295 -209.563877 0.197E-03 0.553279 0.137E-02 0.014633 0.324E-04 3234.2794 + 297 -209.563891 0.199E-03 0.553411 0.139E-02 0.014635 0.326E-04 3240.7223 + 299 -209.563876 0.198E-03 0.553276 0.138E-02 0.014633 0.325E-04 3248.5259 + 301 -209.563907 0.198E-03 0.553447 0.137E-02 0.014639 0.325E-04 3253.4565 + 305 -209.563927 0.196E-03 0.553643 0.137E-02 0.014641 0.322E-04 3271.2019 + 306 -209.563931 0.196E-03 0.553668 0.136E-02 0.014642 0.321E-04 3273.8923 + 308 -209.563943 0.196E-03 0.553716 0.136E-02 0.014645 0.322E-04 3275.2443 + 309 -209.563954 0.195E-03 0.553768 0.135E-02 0.014647 0.321E-04 3276.2534 + 310 -209.563963 0.195E-03 0.553819 0.135E-02 0.014648 0.321E-04 3287.5425 + 311 -209.563973 0.194E-03 0.553874 0.135E-02 0.014650 0.320E-04 3293.8484 + 312 -209.563955 0.195E-03 0.553739 0.135E-02 0.014648 0.320E-04 3307.9660 + 316 -209.563947 0.193E-03 0.553776 0.134E-02 0.014644 0.318E-04 3313.9422 + 317 -209.563937 0.192E-03 0.553735 0.133E-02 0.014642 0.318E-04 3318.7426 + 318 -209.563941 0.192E-03 0.553762 0.133E-02 0.014642 0.317E-04 3320.3447 + 319 -209.563932 0.192E-03 0.553687 0.133E-02 0.014641 0.316E-04 3326.1993 + 320 -209.563941 0.191E-03 0.553730 0.132E-02 0.014643 0.315E-04 3335.9499 + 322 -209.563932 0.191E-03 0.553727 0.133E-02 0.014640 0.314E-04 3344.8886 + 324 -209.563923 0.190E-03 0.553700 0.132E-02 0.014638 0.313E-04 3359.6061 + 328 -209.563948 0.189E-03 0.553894 0.131E-02 0.014642 0.311E-04 3367.8624 + 329 -209.563950 0.188E-03 0.553901 0.131E-02 0.014643 0.310E-04 3374.9869 + 332 -209.563925 0.188E-03 0.553703 0.130E-02 0.014639 0.309E-04 3376.4087 + 333 -209.563916 0.187E-03 0.553660 0.130E-02 0.014637 0.309E-04 3378.7952 + 335 -209.563892 0.187E-03 0.553506 0.130E-02 0.014634 0.308E-04 3381.3646 + 336 -209.563880 0.187E-03 0.553418 0.130E-02 0.014632 0.308E-04 3394.0646 + 337 -209.563910 0.188E-03 0.553614 0.130E-02 0.014636 0.309E-04 3410.0736 + 344 -209.563913 0.184E-03 0.553698 0.128E-02 0.014636 0.304E-04 3411.1639 + 346 -209.563909 0.183E-03 0.553630 0.127E-02 0.014636 0.302E-04 3438.8671 + 350 -209.563952 0.183E-03 0.553891 0.127E-02 0.014643 0.304E-04 3450.7267 + 353 -209.563953 0.183E-03 0.553913 0.127E-02 0.014644 0.304E-04 3455.4930 + 354 -209.563952 0.183E-03 0.553889 0.126E-02 0.014644 0.303E-04 3469.6027 + 358 -209.563963 0.180E-03 0.553881 0.124E-02 0.014648 0.299E-04 3472.1394 + 360 -209.563970 0.180E-03 0.553879 0.124E-02 0.014650 0.300E-04 3473.3989 + 361 -209.563965 0.180E-03 0.553832 0.124E-02 0.014650 0.299E-04 3486.8523 + 362 -209.563982 0.180E-03 0.553925 0.124E-02 0.014653 0.300E-04 3488.1009 + 364 -209.564000 0.180E-03 0.554060 0.124E-02 0.014656 0.299E-04 3493.4949 + 365 -209.563999 0.179E-03 0.554101 0.123E-02 0.014655 0.299E-04 3495.5318 + 367 -209.563984 0.179E-03 0.553985 0.123E-02 0.014653 0.298E-04 3524.2601 + 368 -209.563994 0.178E-03 0.554035 0.123E-02 0.014654 0.297E-04 3525.5618 + 372 -209.563974 0.177E-03 0.553932 0.122E-02 0.014651 0.296E-04 3527.6163 + 373 -209.563961 0.177E-03 0.553843 0.122E-02 0.014649 0.296E-04 3528.6456 + 374 -209.563962 0.177E-03 0.553875 0.121E-02 0.014648 0.295E-04 3533.2695 + 375 -209.563955 0.176E-03 0.553859 0.121E-02 0.014647 0.295E-04 3535.3833 + 377 -209.563958 0.176E-03 0.553893 0.121E-02 0.014647 0.293E-04 3543.1532 + 378 -209.563957 0.175E-03 0.553874 0.120E-02 0.014647 0.292E-04 3562.0820 + 380 -209.563951 0.174E-03 0.553851 0.120E-02 0.014645 0.291E-04 3573.1588 + 381 -209.563949 0.174E-03 0.553845 0.119E-02 0.014645 0.290E-04 3593.6922 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.464867267711274E-002 + ------- + +.. >>>>> [ RES MEM : 9.908836 GB ] [ VIRT MEM : 21.873814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22141.112023 s ] [ CPU TIME: 2733825.128108 s ] <<<<< .. + +* Number of generators 10485747 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.532146 GB ] [ VIRT MEM : 21.484032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22141.414864 s ] [ CPU TIME: 2733825.430058 s ] <<<<< .. + +* Number of selectors 10485747 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.47655262 +# PT2 -0.08742877 0.00017157 +# rPT2 -0.08616654 0.00016909 +# +# E+PT2 -209.56398139 0.00017157 +# E+rPT2 -209.56271916 0.00016909 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.836799217731173E-003 + E = -209.476552618310 + Variance = 0.554082445305918 +/- 1.176344008053085E-003 + PT norm = 0.121031701124593 +/- 1.187050723604318E-004 + PT2 = -8.742876975055591E-002 +/- 1.715667251839351E-004 + rPT2 = -8.616654424814686E-002 +/- 1.690897842809597E-004 + E+PT2 = -209.563981388060 +/- 1.715667251839351E-004 + E+rPT2 = -209.562719162558 +/- 1.690897842809597E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.176790068335 + Vee = 230.191120870772 + Vecp = 0.000000000000000E+000 + T = 209.233540712601 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0920 -209.59306920 + -0.0973 -209.59176930 + -0.1023 -209.59124515 + -0.1069 -209.59221941 + -0.1130 -209.59249566 + -0.1303 -209.58850414 + -0.1698 -209.58368902 + =========== =================== + +Wall time: 6:09:14 + diff --git a/output/pyrrole.locfci.out b/output/pyrrole.locfci.out new file mode 100644 index 0000000..4595358 --- /dev/null +++ b/output/pyrrole.locfci.out @@ -0,0 +1,8104 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrrole + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 24:17:48 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrrole + + +Task server running : tcp://10.131.5.89:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.030849 s ] <<<<< .. + +* mo_num 95 + MO map initialized: 10399080 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016273 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046775 s ] [ CPU TIME: 0.266710 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064572 s ] [ CPU TIME: 2.518908 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066408 s ] [ CPU TIME: 2.752935 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125466 s ] [ CPU TIME: 10.253889 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129939 s ] [ CPU TIME: 10.820404 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130926 s ] [ CPU TIME: 10.943904 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016685 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131575 s ] [ CPU TIME: 11.029943 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136424 s ] [ CPU TIME: 11.611776 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140851 s ] [ CPU TIME: 12.152702 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146241 s ] [ CPU TIME: 12.786588 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147401 s ] [ CPU TIME: 12.934585 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017052 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.151477 s ] [ CPU TIME: 13.445209 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.225995 s ] [ CPU TIME: 18.730065 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.228475 s ] [ CPU TIME: 19.052136 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.231412 s ] [ CPU TIME: 19.425926 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.234189 s ] [ CPU TIME: 19.779474 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237393 s ] [ CPU TIME: 20.186997 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.121457 0.331670 +C 6.000000 0.000000 -1.121457 0.331670 +C 6.000000 0.000000 0.712108 -0.981660 +C 6.000000 0.000000 -0.712108 -0.981660 +N 7.000000 0.000000 0.000000 1.116217 +H 1.000000 0.000000 0.000000 2.118071 +H 1.000000 0.000000 2.104265 0.766408 +H 1.000000 0.000000 -2.104265 0.766408 +H 1.000000 0.000000 1.358539 -1.840675 +H 1.000000 0.000000 -1.358539 -1.840675 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0019 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 79.9365100860596 MB + Number of AO integrals : 6728921 + cpu time : 234.026779000000 s + wall time : 2.22984194755554 s ( x 104.952182488338 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122223 GB ] [ VIRT MEM : 8.906040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.357486 s ] [ CPU TIME: 244.546834 s ] <<<<< .. + + Read mo_coef + Buffers : 29.57607 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.761353 GB ] [ VIRT MEM : 11.135376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.451992 s ] [ CPU TIME: 252.112690 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.761353 GB ] [ VIRT MEM : 11.135376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.456117 s ] [ CPU TIME: 252.642549 s ] <<<<< .. + + 22.00000 % in 2.11318302154541 s 19.1514434814453 MB + Molecular integrals provided: + Size of MO map 89.7300949096680 MB + Number of MO integrals: 5489367 + cpu time : 280.678117000000 s + wall time : 2.86172604560852 s ( x 98.0800092415262 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.434402 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.219726 s ] [ CPU TIME: 525.326613 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.434402 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.220975 s ] [ CPU TIME: 525.485923 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.434578 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.259334 s ] [ CPU TIME: 530.358100 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.434578 GB ] [ VIRT MEM : 9.347130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.260025 s ] [ CPU TIME: 530.446227 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.437519 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.263536 s ] [ CPU TIME: 530.894524 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.438011 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.267200 s ] [ CPU TIME: 531.359961 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.438011 GB ] [ VIRT MEM : 9.350117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.268002 s ] [ CPU TIME: 531.462362 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.435714 s ] [ CPU TIME: 552.911037 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.436388 s ] [ CPU TIME: 553.001805 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.184357 GB ] [ VIRT MEM : 11.472286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.443298 s ] [ CPU TIME: 553.877962 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.194054 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.530110 s ] [ CPU TIME: 564.694484 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.194191 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.578212 s ] [ CPU TIME: 570.852411 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.194191 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.579271 s ] [ CPU TIME: 570.987020 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.626441 s ] [ CPU TIME: 577.023392 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.630745 s ] [ CPU TIME: 577.572746 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.631037 s ] [ CPU TIME: 577.609673 s ] <<<<< .. + +* Nuclear repulsion energy 161.2755758666519 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.194714 GB ] [ VIRT MEM : 11.532394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.631849 s ] [ CPU TIME: 577.713454 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200348 GB ] [ VIRT MEM : 11.535381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.640186 s ] [ CPU TIME: 578.775675 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.535515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.792737 s ] [ CPU TIME: 598.139567 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.793577 s ] [ CPU TIME: 598.246828 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.794333 s ] [ CPU TIME: 598.343395 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.795072 s ] [ CPU TIME: 598.437373 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.795850 s ] [ CPU TIME: 598.536585 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.796544 s ] [ CPU TIME: 598.626045 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.797211 s ] [ CPU TIME: 598.710512 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.798044 s ] [ CPU TIME: 598.816156 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.798788 s ] [ CPU TIME: 598.913641 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.200562 GB ] [ VIRT MEM : 11.538502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.799537 s ] [ CPU TIME: 599.006991 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.247154 GB ] [ VIRT MEM : 11.585423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.813939 s ] [ CPU TIME: 600.773986 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.247406 GB ] [ VIRT MEM : 11.585423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.820989 s ] [ CPU TIME: 601.671067 s ] <<<<< .. + +* Energy of state 1 -208.8264291687672 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.959518 s ] [ CPU TIME: 619.270811 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.960465 s ] [ CPU TIME: 619.391843 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.961293 s ] [ CPU TIME: 619.497136 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.247528 GB ] [ VIRT MEM : 11.585613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.962145 s ] [ CPU TIME: 619.606034 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.247749 GB ] [ VIRT MEM : 11.594597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.962802 s ] [ CPU TIME: 619.690289 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.247963 GB ] [ VIRT MEM : 11.601589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.963871 s ] [ CPU TIME: 619.823732 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8264291687672 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 90 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.251457 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.030638 s ] [ CPU TIME: 626.504490 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.183640 s ] [ CPU TIME: 645.267740 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.184384 s ] [ CPU TIME: 645.267985 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.185167 s ] [ CPU TIME: 645.268227 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.251526 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.185885 s ] [ CPU TIME: 645.268463 s ] <<<<< .. + + Overlap of perturbed states: + 0.181659452168984 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4122942937130799E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.82642917 +# PT2 -0.62896652 0.00000000 +# rPT2 -0.53227393 0.00000000 +# +# E+PT2 -209.45539569 0.00000000 +# E+rPT2 -209.35870310 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.826429168767 + Variance = 2.29793121867169 +/- 0.000000000000000E+000 + PT norm = 0.426215265058613 +/- 0.000000000000000E+000 + PT2 = -0.628966516265563 +/- 0.000000000000000E+000 + rPT2 = -0.532273926393149 +/- 0.000000000000000E+000 + E+PT2 = -209.455395685033 +/- 0.000000000000000E+000 + E+rPT2 = -209.358703095160 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.252018 GB ] [ VIRT MEM : 11.605080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.413734 s ] [ CPU TIME: 645.508226 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 = 161.275575866652 + Ven = -810.103246269277 + Vee = 231.211627739518 + Vecp = 0.000000000000000E+000 + T = 208.789613494339 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.259422 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.468957 s ] [ CPU TIME: 652.389755 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.259426 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.473451 s ] [ CPU TIME: 652.962510 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.259632 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.476754 s ] [ CPU TIME: 653.376619 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.259632 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.499637 s ] [ CPU TIME: 656.261111 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.261509 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.517004 s ] [ CPU TIME: 658.466830 s ] <<<<< .. + +* Energy of state 1 -208.8576142778889 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.261730 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.641912 s ] [ CPU TIME: 674.339027 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.261730 GB ] [ VIRT MEM : 11.652000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.642360 s ] [ CPU TIME: 674.401743 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8576142778889 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.167788453758095 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5432294783592787E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.85761428 +# PT2 -0.58954299 0.00000000 +# rPT2 -0.50483715 0.00000000 +# +# E+PT2 -209.44715727 0.00000000 +# E+rPT2 -209.36245142 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.857614277889 + Variance = 2.19236526645962 +/- 0.000000000000000E+000 + PT norm = 0.409619889358531 +/- 0.000000000000000E+000 + PT2 = -0.589542990190614 +/- 0.000000000000000E+000 + rPT2 = -0.504837146054483 +/- 0.000000000000000E+000 + E+PT2 = -209.447157268079 +/- 0.000000000000000E+000 + E+rPT2 = -209.362451423943 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.143484068851 + Vee = 231.165970019654 + Vecp = 0.000000000000000E+000 + T = 208.844323904657 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5323 -209.43142073 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.270901 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.067157 s ] [ CPU TIME: 718.374523 s ] <<<<< .. + +* Energy of state 1 -208.8911463973623 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.270981 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.411320 s ] [ CPU TIME: 758.461022 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.270981 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.411733 s ] [ CPU TIME: 758.515331 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8911463973623 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.156205220304959 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1155125263783124 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.89114640 +# PT2 -0.55360219 0.00000000 +# rPT2 -0.47880962 0.00000000 +# +# E+PT2 -209.44474858 0.00000000 +# E+rPT2 -209.36995602 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.891146397362 + Variance = 2.08229571791179 +/- 0.000000000000000E+000 + PT norm = 0.395228061130481 +/- 0.000000000000000E+000 + PT2 = -0.553602185693005 +/- 0.000000000000000E+000 + rPT2 = -0.478809623041650 +/- 0.000000000000000E+000 + E+PT2 = -209.444748583055 +/- 0.000000000000000E+000 + E+rPT2 = -209.369956020404 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.186155743785 + Vee = 231.120324648973 + Vecp = 0.000000000000000E+000 + T = 208.899108830798 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5048 -209.50801268 + -0.5323 -209.46972175 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.271736 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.739121 s ] [ CPU TIME: 791.038954 s ] <<<<< .. + +* Energy of state 1 -208.9228562747910 +* S^2 of state 1 0.7875627763523583E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.271809 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.956150 s ] [ CPU TIME: 818.598449 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.271809 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.956569 s ] [ CPU TIME: 818.654610 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9228562747910 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.142710130731094 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1712861875227634 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.92285627 +# PT2 -0.52102778 0.00000000 +# rPT2 -0.45595796 0.00000000 +# +# E+PT2 -209.44388405 0.00000000 +# E+rPT2 -209.37881423 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 7.875627763523583E-003 + E = -208.922856274791 + Variance = 2.01060435169655 +/- 0.000000000000000E+000 + PT norm = 0.377769944187059 +/- 0.000000000000000E+000 + PT2 = -0.521027779412711 +/- 0.000000000000000E+000 + rPT2 = -0.455957959416499 +/- 0.000000000000000E+000 + E+PT2 = -209.443884054204 +/- 0.000000000000000E+000 + E+rPT2 = -209.378814234208 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.214690369013 + Vee = 231.076179411239 + Vecp = 0.000000000000000E+000 + T = 208.940078816330 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4788 -209.55556168 + -0.5048 -209.53053491 + -0.5323 -209.49756658 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.276016 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.408787 s ] [ CPU TIME: 863.397060 s ] <<<<< .. + +* Energy of state 1 -208.9511295605891 +* S^2 of state 1 0.1397746860925002E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.276085 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.587313 s ] [ CPU TIME: 886.054916 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 33 +* Number of unique alpha determinants 33 + +.. >>>>> [ RES MEM : 1.276085 GB ] [ VIRT MEM : 11.654270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.587745 s ] [ CPU TIME: 886.113198 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9511295605891 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.134814283753611 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2188813895753290 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.95112956 +# PT2 -0.49615999 0.00000000 +# rPT2 -0.43721690 0.00000000 +# +# E+PT2 -209.44728955 0.00000000 +# E+rPT2 -209.38834646 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.397746860925002E-003 + E = -208.951129560589 + Variance = 1.93346318268134 +/- 0.000000000000000E+000 + PT norm = 0.367170646639422 +/- 0.000000000000000E+000 + PT2 = -0.496159985857383 +/- 0.000000000000000E+000 + rPT2 = -0.437216902325410 +/- 0.000000000000000E+000 + E+PT2 = -209.447289546447 +/- 0.000000000000000E+000 + E+rPT2 = -209.388346462915 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.186679573149 + Vee = 231.008780190025 + Vecp = 0.000000000000000E+000 + T = 208.951193955883 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4560 -209.61072728 + -0.4788 -209.58034941 + -0.5048 -209.55318960 + -0.5323 -209.52182333 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.279617 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.025666 s ] [ CPU TIME: 930.925906 s ] <<<<< .. + +* Energy of state 1 -208.9843096507396 +* S^2 of state 1 0.5420574251730243E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.279785 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.207394 s ] [ CPU TIME: 953.956388 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 46 +* Number of unique alpha determinants 45 + +.. >>>>> [ RES MEM : 1.279785 GB ] [ VIRT MEM : 11.812515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.207875 s ] [ CPU TIME: 954.019290 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9843096507396 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.123364589638891 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2745313600272073 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.98430965 +# PT2 -0.46219151 0.00000000 +# rPT2 -0.41143500 0.00000000 +# +# E+PT2 -209.44650116 0.00000000 +# E+rPT2 -209.39574465 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 5.420574251730243E-003 + E = -208.984309650740 + Variance = 1.83951895226730 +/- 0.000000000000000E+000 + PT norm = 0.351232956367837 +/- 0.000000000000000E+000 + PT2 = -0.462191506371670 +/- 0.000000000000000E+000 + rPT2 = -0.411434996825246 +/- 0.000000000000000E+000 + E+PT2 = -209.446501157111 +/- 0.000000000000000E+000 + E+rPT2 = -209.395744647565 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.191168859190 + Vee = 230.946407076550 + Vecp = 0.000000000000000E+000 + T = 208.984876265249 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4372 -209.51380699 + -0.4560 -209.55054309 + -0.4788 -209.55755494 + -0.5048 -209.54852114 + -0.5323 -209.52819815 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.284348 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.672917 s ] [ CPU TIME: 1002.524020 s ] <<<<< .. + +* Energy of state 1 -209.0223874061400 +* S^2 of state 1 0.1077543550025929E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.284557 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.171087 s ] [ CPU TIME: 1037.048357 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 89 +* Number of unique alpha determinants 89 + +.. >>>>> [ RES MEM : 1.284557 GB ] [ VIRT MEM : 11.990402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.171677 s ] [ CPU TIME: 1037.125556 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0223874061400 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.110786035780184 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3367141222245423 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.02238741 +# PT2 -0.42399667 0.00000000 +# rPT2 -0.38170868 0.00000000 +# +# E+PT2 -209.44638408 0.00000000 +# E+rPT2 -209.40409609 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.077543550025929E-002 + E = -209.022387406140 + Variance = 1.72500783239942 +/- 0.000000000000000E+000 + PT norm = 0.332845363164614 +/- 0.000000000000000E+000 + PT2 = -0.423996674751429 +/- 0.000000000000000E+000 + rPT2 = -0.381708682945069 +/- 0.000000000000000E+000 + E+PT2 = -209.446384080891 +/- 0.000000000000000E+000 + E+rPT2 = -209.404096089085 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.221088925499 + Vee = 230.902097925799 + Vecp = 0.000000000000000E+000 + T = 209.021027726908 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4114 -209.51133501 + -0.4372 -209.51239888 + -0.4560 -209.53106582 + -0.4788 -209.54044531 + -0.5048 -209.53934658 + -0.5323 -209.52764022 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.293861 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.929978 s ] [ CPU TIME: 1130.805727 s ] <<<<< .. + +* Energy of state 1 -209.0706041350746 +* S^2 of state 1 0.1615583543225290E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.294014 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.205466 s ] [ CPU TIME: 1165.649696 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 135 +* Number of unique alpha determinants 136 + +.. >>>>> [ RES MEM : 1.294014 GB ] [ VIRT MEM : 12.203869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.206183 s ] [ CPU TIME: 1165.742902 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0706041350746 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 9.508135564339690E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4130206483073046 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.07060414 +# PT2 -0.37661175 0.00000000 +# rPT2 -0.34391212 0.00000000 +# +# E+PT2 -209.44721588 0.00000000 +# E+rPT2 -209.41451625 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.615583543225290E-002 + E = -209.070604135075 + Variance = 1.59176499809381 +/- 0.000000000000000E+000 + PT norm = 0.308352648186126 +/- 0.000000000000000E+000 + PT2 = -0.376611748104023 +/- 0.000000000000000E+000 + rPT2 = -0.343912117728231 +/- 0.000000000000000E+000 + E+PT2 = -209.447215883179 +/- 0.000000000000000E+000 + E+rPT2 = -209.414516252803 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.244635751437 + Vee = 230.837346855112 + Vecp = 0.000000000000000E+000 + T = 209.061108894599 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3817 -209.50932965 + -0.4114 -209.51011530 + -0.4372 -209.51099417 + -0.4560 -209.52127612 + -0.4788 -209.52872778 + -0.5048 -209.53045300 + -0.5323 -209.52435012 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.313538 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.381055 s ] [ CPU TIME: 1313.030031 s ] <<<<< .. + +* Energy of state 1 -209.1253270249951 +* S^2 of state 1 0.1575037209668928E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.313633 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.493497 s ] [ CPU TIME: 1326.957649 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 199 +* Number of unique alpha determinants 199 + +.. >>>>> [ RES MEM : 1.313633 GB ] [ VIRT MEM : 12.737263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.494249 s ] [ CPU TIME: 1327.057680 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.1253270249951 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 8.017185592217584E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4950216717981154 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.12532702 +# PT2 -0.32694672 0.00000000 +# rPT2 -0.30268028 0.00000000 +# +# E+PT2 -209.45227374 0.00000000 +# E+rPT2 -209.42800730 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.575037209668928E-002 + E = -209.125327024995 + Variance = 1.43441747341557 +/- 0.000000000000000E+000 + PT norm = 0.283146350713153 +/- 0.000000000000000E+000 + PT2 = -0.326946717924976 +/- 0.000000000000000E+000 + rPT2 = -0.302680278265398 +/- 0.000000000000000E+000 + E+PT2 = -209.452273742920 +/- 0.000000000000000E+000 + E+rPT2 = -209.428007303260 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.245159918563 + Vee = 230.755329346997 + Vecp = 0.000000000000000E+000 + T = 209.088927679919 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3439 -209.52704424 + -0.3817 -209.51937671 + -0.4114 -209.51682656 + -0.4372 -209.51579207 + -0.4560 -209.52103890 + -0.4788 -209.52565922 + -0.5048 -209.52725912 + =========== =================== + +* Number of unique alpha determinants 345 +* Number of unique beta determinants 345 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321877 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.005027 s ] [ CPU TIME: 1518.530553 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.007189 s ] [ CPU TIME: 1518.810060 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.007980 s ] [ CPU TIME: 1518.910847 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.008753 s ] [ CPU TIME: 1519.011177 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.010366 s ] [ CPU TIME: 1519.215046 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.321880 GB ] [ VIRT MEM : 12.784210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.010610 s ] [ CPU TIME: 1519.247633 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3747351467609406E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.1253270250 0.015750 0.145E-01 + 1 -209.1806002084 0.016369 0.190E-03 + 2 -209.1812858106 0.017001 0.108E-04 + 3 -209.1813262557 0.017172 0.578E-06 + 4 -209.1813283799 0.017219 0.290E-07 + 5 -209.1813284938 0.017231 0.132E-08 + 6 -209.1813284993 0.017230 0.572E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.323475 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.031879 s ] [ CPU TIME: 1521.958685 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.323475 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.032143 s ] [ CPU TIME: 1521.995205 s ] <<<<< .. + +* Energy of state 1 -209.1813284993213 +* S^2 of state 1 0.1723024932239006E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.323956 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.177212 s ] [ CPU TIME: 1539.906385 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.324081 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.185057 s ] [ CPU TIME: 1540.907846 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.1813284993213 + +.. >>>>> [ RES MEM : 1.324196 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.187560 s ] [ CPU TIME: 1541.228849 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + +.. >>>>> [ RES MEM : 1.324196 GB ] [ VIRT MEM : 12.785267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.193878 s ] [ CPU TIME: 1542.031551 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3322835117578506E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.458831 0.302E-03 1.274647 0.330E-02 0.065617 0.350E-04 1.1557 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.558776024232364E-002 + ------- + +.. >>>>> [ RES MEM : 1.337803 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.665621 s ] [ CPU TIME: 1725.336417 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 49 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.337803 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.671907 s ] [ CPU TIME: 1726.138571 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5753286209771975 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.18132850 +# PT2 -0.27742698 0.00006618 +# rPT2 -0.26035113 0.00006211 +# +# E+PT2 -209.45875548 0.00006618 +# E+rPT2 -209.44167963 0.00006211 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.723024932239006E-002 + E = -209.181328499321 + Variance = 1.27510869684672 +/- 6.367048568170558E-004 + PT norm = 0.256101074270148 +/- 2.432640337617531E-005 + PT2 = -0.277426981082057 +/- 6.618345324128811E-005 + rPT2 = -0.260351133367905 +/- 6.210980991958601E-005 + E+PT2 = -209.458755480403 +/- 6.618345324128811E-005 + E+rPT2 = -209.441679632689 +/- 6.210980991958601E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.239980334428 + Vee = 230.669448190555 + Vecp = 0.000000000000000E+000 + T = 209.113627777899 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3027 -209.52577314 + -0.3439 -209.52633909 + -0.3817 -209.52251178 + -0.4114 -209.52031441 + -0.4372 -209.51905557 + -0.4560 -209.52195058 + -0.4788 -209.52485326 + =========== =================== + +* Number of unique alpha determinants 619 +* Number of unique beta determinants 619 + +.. >>>>> [ RES MEM : 1.341793 GB ] [ VIRT MEM : 12.800907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.750768 s ] [ CPU TIME: 1736.165154 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6978467106819153E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.1813284993 0.017230 0.144E-01 + 1 -209.2342551640 0.016316 0.251E-03 + 2 -209.2352077907 0.016856 0.263E-04 + 3 -209.2352682758 0.016803 0.166E-05 + 4 -209.2352727648 0.016783 0.695E-07 + 5 -209.2352730153 0.016780 0.420E-08 + 6 -209.2352730328 0.016779 0.329E-09 + 7 -209.2352730342 0.016778 0.237E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.344929 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.777752 s ] [ CPU TIME: 1739.614570 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.344929 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.778038 s ] [ CPU TIME: 1739.653619 s ] <<<<< .. + +* Energy of state 1 -209.2352730342031 +* S^2 of state 1 0.1677816147464440E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.344986 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.007112 s ] [ CPU TIME: 1768.036039 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 63 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.344986 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.012864 s ] [ CPU TIME: 1768.768940 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.2352730342031 + +.. >>>>> [ RES MEM : 1.345047 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.014759 s ] [ CPU TIME: 1769.013983 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 63 + +.. >>>>> [ RES MEM : 1.345047 GB ] [ VIRT MEM : 12.802132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.019783 s ] [ CPU TIME: 1769.654462 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5778240114450454E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.468596 0.419E-03 1.138842 0.233E-02 0.052321 0.886E-04 2.1573 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.231327850444308E-002 + ------- + +.. >>>>> [ RES MEM : 1.402843 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.494361 s ] [ CPU TIME: 2081.999481 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 63 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.402843 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.500243 s ] [ CPU TIME: 2082.755061 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6471326113108190 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.23527303 +# PT2 -0.23334203 0.00005277 +# rPT2 -0.22174198 0.00005014 +# +# E+PT2 -209.46861506 0.00005277 +# E+rPT2 -209.45701501 0.00005014 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.677816147464440E-002 + E = -209.235273034203 + Variance = 1.13958927888333 +/- 5.595087457792456E-004 + PT norm = 0.228720962101079 +/- 1.537713840173243E-005 + PT2 = -0.233342030596600 +/- 5.276537150784298E-005 + rPT2 = -0.221741980608881 +/- 5.014226522241893E-005 + E+PT2 = -209.468615064800 +/- 5.276537150784298E-005 + E+rPT2 = -209.457015014812 +/- 5.014226522241893E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.251926310041 + Vee = 230.599810369795 + Vecp = 0.000000000000000E+000 + T = 209.141267039391 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2604 -209.54508993 + -0.3027 -209.53583813 + -0.3439 -209.53264936 + -0.3817 -209.52865199 + -0.4114 -209.52606752 + -0.4372 -209.52437237 + -0.4560 -209.52575688 + =========== =================== + +* Number of unique alpha determinants 1092 +* Number of unique beta determinants 1092 + +.. >>>>> [ RES MEM : 1.403584 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.575565 s ] [ CPU TIME: 2092.338116 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1304702833294868E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.2352730342 0.016778 0.141E-01 + 1 -209.2912567279 0.014775 0.326E-03 + 2 -209.2924057189 0.015243 0.416E-04 + 3 -209.2924869788 0.015169 0.146E-05 + 4 -209.2924925903 0.015188 0.121E-06 + 5 -209.2924930663 0.015204 0.106E-07 + 6 -209.2924931068 0.015209 0.851E-09 + 7 -209.2924931100 0.015209 0.645E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.407475 GB ] [ VIRT MEM : 12.860794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.620460 s ] [ CPU TIME: 2098.077889 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.406178 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.621008 s ] [ CPU TIME: 2098.151239 s ] <<<<< .. + +* Energy of state 1 -209.2924931100197 +* S^2 of state 1 0.1520926288463708E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.406265 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.861083 s ] [ CPU TIME: 2126.941633 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.406357 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.867695 s ] [ CPU TIME: 2127.787284 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.2924931100197 + +.. >>>>> [ RES MEM : 1.406475 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.871639 s ] [ CPU TIME: 2128.292211 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + +.. >>>>> [ RES MEM : 1.406475 GB ] [ VIRT MEM : 12.856884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.875214 s ] [ CPU TIME: 2128.748263 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1068901136517525 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.481083 0.135E-03 0.995641 0.149E-02 0.039496 0.474E-04 3.8382 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.958559245152624E-002 + ------- + +.. >>>>> [ RES MEM : 1.515015 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.025605 s ] [ CPU TIME: 2656.659942 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.515015 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.029508 s ] [ CPU TIME: 2657.165928 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7183579213950058 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.29249311 +# PT2 -0.18906933 0.00008629 +# rPT2 -0.18186990 0.00008301 +# +# E+PT2 -209.48156244 0.00008629 +# E+rPT2 -209.47436301 0.00008301 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.520926288463708E-002 + E = -209.292493110020 + Variance = 0.997603046328081 +/- 6.904322144703424E-004 + PT norm = 0.198961283800458 +/- 2.946808477502828E-005 + PT2 = -0.189069325223722 +/- 8.629216348978351E-005 + rPT2 = -0.181869897578961 +/- 8.300630954906884E-005 + E+PT2 = -209.481562435243 +/- 8.629216348978351E-005 + E+rPT2 = -209.474363007599 +/- 8.300630954906884E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.269490575336 + Vee = 230.529368087431 + Vecp = 0.000000000000000E+000 + T = 209.172053511233 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2217 -209.55349300 + -0.2604 -209.54987712 + -0.3027 -209.54320982 + -0.3439 -209.53925209 + -0.3817 -209.53525173 + -0.4114 -209.53245459 + -0.4372 -209.53047434 + =========== =================== + +* Number of unique alpha determinants 2026 +* Number of unique beta determinants 2026 + +.. >>>>> [ RES MEM : 1.517998 GB ] [ VIRT MEM : 12.958691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.127294 s ] [ CPU TIME: 2669.624998 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2512116357684135E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.2924931100 0.015209 0.119E-01 + 1 -209.3411456656 0.011353 0.302E-03 + 2 -209.3422328999 0.011643 0.390E-04 + 3 -209.3423124948 0.011606 0.185E-05 + 4 -209.3423196453 0.011604 0.189E-06 + 5 -209.3423204141 0.011608 0.196E-07 + 6 -209.3423204890 0.011609 0.171E-08 + 7 -209.3423204956 0.011609 0.175E-09 + 8 -209.3423204962 0.011609 0.178E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.527058 GB ] [ VIRT MEM : 12.970932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.220975 s ] [ CPU TIME: 2681.594850 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.524044 GB ] [ VIRT MEM : 12.966038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.221800 s ] [ CPU TIME: 2681.706814 s ] <<<<< .. + +* Energy of state 1 -209.3423204962093 +* S^2 of state 1 0.1160867854397814E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.523190 GB ] [ VIRT MEM : 12.963585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.561059 s ] [ CPU TIME: 2721.347371 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 91 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.523190 GB ] [ VIRT MEM : 12.963585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.566077 s ] [ CPU TIME: 2721.990557 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -209.3423204962093 + +.. >>>>> [ RES MEM : 1.519341 GB ] [ VIRT MEM : 12.962090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.579148 s ] [ CPU TIME: 2723.664014 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 91 + +.. >>>>> [ RES MEM : 1.519341 GB ] [ VIRT MEM : 12.962090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.581382 s ] [ CPU TIME: 2723.950092 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10545 +* Number of fragmented tasks 305 +* Number of threads for PT2 128 +* Memory (Gb) 0.2051713496446609 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.494361 0.925E-04 0.876607 0.614E-03 0.029259 0.153E-04 3.7825 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.930132221750533E-002 + ------- + +.. >>>>> [ RES MEM : 1.747967 GB ] [ VIRT MEM : 13.185745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.959148 s ] [ CPU TIME: 3277.340473 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 91 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.747967 GB ] [ VIRT MEM : 13.185745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.961360 s ] [ CPU TIME: 3277.626594 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7765056420462296 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.34232050 +# PT2 -0.15218749 0.00010185 +# rPT2 -0.14785514 0.00009895 +# +# E+PT2 -209.49450798 0.00010185 +# E+rPT2 -209.49017563 0.00009895 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.160867854397814E-002 + E = -209.342320496209 + Variance = 0.876571639719644 +/- 9.662388489887146E-004 + PT norm = 0.171176289881237 +/- 5.323626148488255E-005 + PT2 = -0.152187488778433 +/- 1.018538997662455E-004 + rPT2 = -0.147855137745829 +/- 9.895440486447020E-005 + E+PT2 = -209.494507984988 +/- 1.018538997662455E-004 + E+rPT2 = -209.490175633955 +/- 9.895440486447020E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.299529660221 + Vee = 230.480695881338 + Vecp = 0.000000000000000E+000 + T = 209.200937416022 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1819 -209.55890986 + -0.2217 -209.55627946 + -0.2604 -209.55331034 + -0.3027 -209.54822494 + -0.3439 -209.54448150 + -0.3817 -209.54078209 + -0.4114 -209.53804014 + =========== =================== + +* Number of unique alpha determinants 3883 +* Number of unique beta determinants 3883 + +.. >>>>> [ RES MEM : 1.749207 GB ] [ VIRT MEM : 13.181835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.124119 s ] [ CPU TIME: 3298.329842 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4921169579029083E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3423204962 0.011609 0.932E-02 + 1 -209.3820321339 0.007454 0.295E-03 + 2 -209.3830572054 0.007548 0.486E-04 + 3 -209.3831454315 0.007466 0.224E-05 + 4 -209.3831543457 0.007427 0.230E-06 + 5 -209.3831553450 0.007414 0.299E-07 + 6 -209.3831554674 0.007410 0.362E-08 + 7 -209.3831554824 0.007408 0.438E-09 + 8 -209.3831554843 0.007408 0.490E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.765190 GB ] [ VIRT MEM : 13.208221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.335435 s ] [ CPU TIME: 3325.371015 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.756031 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.337147 s ] [ CPU TIME: 3325.594310 s ] <<<<< .. + +* Energy of state 1 -209.3831554842565 +* S^2 of state 1 0.7408053824554163E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.757050 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.734426 s ] [ CPU TIME: 3371.102922 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.757050 GB ] [ VIRT MEM : 13.192581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.740763 s ] [ CPU TIME: 3371.916228 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -209.3831554842565 + +.. >>>>> [ RES MEM : 1.748623 GB ] [ VIRT MEM : 13.185570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.746158 s ] [ CPU TIME: 3372.606989 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.744923 GB ] [ VIRT MEM : 13.181835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.747803 s ] [ CPU TIME: 3372.818344 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21216 +* Number of fragmented tasks 368 +* Number of threads for PT2 128 +* Memory (Gb) 0.4016669973731041 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.506258 0.331E-03 0.774126 0.234E-02 0.021611 0.101E-03 5.1199 + 20 -209.506863 0.219E-03 0.777810 0.149E-02 0.021708 0.354E-04 6.1620 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.166374300145825E-002 + ------- + +.. >>>>> [ RES MEM : 2.143627 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.716019 s ] [ CPU TIME: 4259.008251 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.143627 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.718038 s ] [ CPU TIME: 4259.269802 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8210980139978018 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.38315548 +# PT2 -0.12344163 0.00023456 +# rPT2 -0.12082412 0.00022958 +# +# E+PT2 -209.50659711 0.00023456 +# E+rPT2 -209.50397961 0.00022958 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 7.408053824554163E-003 + E = -209.383155484256 + Variance = 0.776289116388598 +/- 1.757973913186753E-003 + PT norm = 0.147186082906837 +/- 1.159524004930662E-004 + PT2 = -0.123441627536449 +/- 2.345550243672939E-004 + rPT2 = -0.120824124749500 +/- 2.295814312429398E-004 + E+PT2 = -209.506597111793 +/- 2.345550243672939E-004 + E+rPT2 = -209.503979609006 +/- 2.295814312429398E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.262007684544 + Vee = 230.402466185286 + Vecp = 0.000000000000000E+000 + T = 209.200810148350 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1479 -209.56568108 + -0.1819 -209.56223913 + -0.2217 -209.55936189 + -0.2604 -209.55656495 + -0.3027 -209.55231544 + -0.3439 -209.54886568 + -0.3817 -209.54547693 + =========== =================== + +* Number of unique alpha determinants 7519 +* Number of unique beta determinants 7520 + +.. >>>>> [ RES MEM : 2.146763 GB ] [ VIRT MEM : 13.566776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.887097 s ] [ CPU TIME: 4280.813164 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9698859229683876E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3831554843 0.007408 0.646E-02 + 1 -209.4123239915 0.004839 0.259E-03 + 2 -209.4130457470 0.004919 0.518E-04 + 3 -209.4131213649 0.004908 0.224E-05 + 4 -209.4131297062 0.004899 0.254E-06 + 5 -209.4131308055 0.004896 0.380E-07 + 6 -209.4131309755 0.004895 0.596E-08 + 7 -209.4131310020 0.004893 0.895E-09 + 8 -209.4131310058 0.004893 0.126E-09 + 9 -209.4131310063 0.004892 0.159E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.179401 GB ] [ VIRT MEM : 13.620499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.523006 s ] [ CPU TIME: 4362.194673 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.159245 GB ] [ VIRT MEM : 13.588264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.526269 s ] [ CPU TIME: 4362.619834 s ] <<<<< .. + +* Energy of state 1 -209.4131310063408 +* S^2 of state 1 0.4892445681053111E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.139854 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.849857 s ] [ CPU TIME: 4394.962930 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.139854 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.858975 s ] [ CPU TIME: 4396.135077 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -209.4131310063408 + +.. >>>>> [ RES MEM : 2.140686 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.866732 s ] [ CPU TIME: 4397.127883 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.140686 GB ] [ VIRT MEM : 13.567657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.868030 s ] [ CPU TIME: 4397.297109 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47076 +* Number of fragmented tasks 5105 +* Number of threads for PT2 128 +* Memory (Gb) 0.7946577563881874 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.516559 0.928E-03 0.702849 0.842E-02 0.016559 0.115E-03 6.7375 + 18 -209.516449 0.230E-03 0.698983 0.225E-02 0.016594 0.286E-04 7.8504 + 22 -209.516672 0.234E-03 0.701628 0.233E-02 0.016609 0.266E-04 8.9655 + 27 -209.516765 0.183E-03 0.702533 0.175E-02 0.016619 0.222E-04 10.2628 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.662323754749506E-002 + ------- + +.. >>>>> [ RES MEM : 2.865562 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.784891 s ] [ CPU TIME: 5786.948676 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.865562 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.786268 s ] [ CPU TIME: 5787.130772 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8514333751110793 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.41313101 +# PT2 -0.10368770 0.00017872 +# rPT2 -0.10199226 0.00017580 +# +# E+PT2 -209.51681871 0.00017872 +# E+rPT2 -209.51512327 0.00017580 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.892445681053111E-003 + E = -209.413131006341 + Variance = 0.703118716869993 +/- 1.727852944321950E-003 + PT norm = 0.128931134903463 +/- 8.138141409636279E-005 + PT2 = -0.103687703593910 +/- 1.787239797497560E-004 + rPT2 = -0.101992261994764 +/- 1.758015881880786E-004 + E+PT2 = -209.516818709935 +/- 1.787239797497560E-004 + E+rPT2 = -209.515123268336 +/- 1.758015881880786E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.268752587175 + Vee = 230.364123309961 + Vecp = 0.000000000000000E+000 + T = 209.215922404221 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1208 -209.57547667 + -0.1479 -209.57001729 + -0.1819 -209.56595728 + -0.2217 -209.56271854 + -0.2604 -209.55986847 + -0.3027 -209.55602132 + -0.3439 -209.55276897 + =========== =================== + +* Number of unique alpha determinants 14256 +* Number of unique beta determinants 14257 + +.. >>>>> [ RES MEM : 2.871246 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.232533 s ] [ CPU TIME: 5843.970151 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1897237077355385 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4131310063 0.004892 0.435E-02 + 1 -209.4346331306 0.003454 0.243E-03 + 2 -209.4352096712 0.003559 0.458E-04 + 3 -209.4352799074 0.003574 0.223E-05 + 4 -209.4352881585 0.003571 0.235E-06 + 5 -209.4352891468 0.003572 0.276E-07 + 6 -209.4352892652 0.003573 0.375E-08 + 7 -209.4352892825 0.003572 0.618E-09 + 8 -209.4352892853 0.003572 0.110E-09 + 9 -209.4352892858 0.003572 0.183E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.967205 GB ] [ VIRT MEM : 14.384949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.867346 s ] [ CPU TIME: 6052.446823 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.926899 GB ] [ VIRT MEM : 14.320488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.872928 s ] [ CPU TIME: 6053.161787 s ] <<<<< .. + +* Energy of state 1 -209.4352892857749 +* S^2 of state 1 0.3572004337585993E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.887104 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.531707 s ] [ CPU TIME: 6116.216279 s ] <<<<< .. + +* Number of generators 81916 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.887104 GB ] [ VIRT MEM : 14.277515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.547624 s ] [ CPU TIME: 6118.254076 s ] <<<<< .. + +* Number of selectors 81916 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -209.4352892857749 + +.. >>>>> [ RES MEM : 2.900986 GB ] [ VIRT MEM : 14.291031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.567232 s ] [ CPU TIME: 6120.764763 s ] <<<<< .. + +* Number of generators 81916 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.900986 GB ] [ VIRT MEM : 14.291031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.568795 s ] [ CPU TIME: 6120.968146 s ] <<<<< .. + +* Number of selectors 81916 +* pt2_n_tasks_max 9 +* Number of tasks 96392 +* Number of fragmented tasks 6194 +* Number of threads for PT2 128 +* Memory (Gb) 1.580639136284590 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.523249 0.146E-02 0.625122 0.158E-01 0.013210 0.120E-03 7.2649 + 4 -209.523678 0.111E-02 0.628385 0.113E-01 0.013266 0.107E-03 8.9775 + 5 -209.523859 0.799E-03 0.629928 0.826E-02 0.013290 0.767E-04 10.4848 + 6 -209.524174 0.613E-03 0.633524 0.684E-02 0.013308 0.550E-04 11.7957 + 7 -209.524144 0.514E-03 0.633799 0.573E-02 0.013297 0.476E-04 12.8176 + 8 -209.523902 0.509E-03 0.630915 0.577E-02 0.013282 0.438E-04 14.3329 + 9 -209.524290 0.722E-03 0.634621 0.668E-02 0.013320 0.822E-04 15.6007 + 12 -209.524570 0.559E-03 0.637368 0.532E-02 0.013350 0.612E-04 17.3388 + 14 -209.524552 0.472E-03 0.637874 0.438E-02 0.013335 0.525E-04 19.0383 + 17 -209.524850 0.390E-03 0.640422 0.361E-02 0.013369 0.442E-04 20.4303 + 19 -209.524743 0.295E-03 0.639925 0.287E-02 0.013352 0.322E-04 22.2364 + 21 -209.524719 0.240E-03 0.639812 0.221E-02 0.013349 0.299E-04 23.4084 + 23 -209.524637 0.228E-03 0.639325 0.210E-02 0.013336 0.287E-04 24.6905 + 26 -209.524560 0.218E-03 0.638711 0.201E-02 0.013328 0.270E-04 26.0178 + 27 -209.524588 0.212E-03 0.639206 0.199E-02 0.013327 0.259E-04 27.0414 + 29 -209.524616 0.217E-03 0.639358 0.204E-02 0.013332 0.260E-04 28.7601 + 31 -209.524633 0.196E-03 0.639800 0.178E-02 0.013330 0.245E-04 29.9684 + 33 -209.524722 0.180E-03 0.640437 0.165E-02 0.013342 0.223E-04 31.3112 + 35 -209.524845 0.186E-03 0.641579 0.168E-02 0.013355 0.231E-04 32.4960 + 38 -209.524939 0.184E-03 0.642145 0.166E-02 0.013369 0.227E-04 33.7178 + 41 -209.524949 0.194E-03 0.641932 0.176E-02 0.013376 0.237E-04 35.2012 + 43 -209.525009 0.170E-03 0.642403 0.157E-02 0.013383 0.208E-04 36.7494 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.337780307589318E-002 + ------- + +.. >>>>> [ RES MEM : 4.265945 GB ] [ VIRT MEM : 15.646751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.305514 s ] [ CPU TIME: 10935.538960 s ] <<<<< .. + +* Number of generators 81916 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.265945 GB ] [ VIRT MEM : 15.646751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.307665 s ] [ CPU TIME: 10935.818156 s ] <<<<< .. + +* Number of selectors 81916 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8727190956736729 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.43528929 +# PT2 -0.08966356 0.00016505 +# rPT2 -0.08847989 0.00016287 +# +# E+PT2 -209.52495284 0.00016505 +# E+rPT2 -209.52376918 0.00016287 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.572004337585993E-003 + E = -209.435289285775 + Variance = 0.641839896160384 +/- 1.535657651502983E-003 + PT norm = 0.115662453181200 +/- 8.661252008297674E-005 + PT2 = -8.966355795423045E-002 +/- 1.650450716239730E-004 + rPT2 = -8.847989139102491E-002 +/- 1.628662786208793E-004 + E+PT2 = -209.524952843729 +/- 1.650450716239730E-004 + E+rPT2 = -209.523769177166 +/- 1.628662786208793E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.279673057763 + Vee = 230.327208835164 + Vecp = 0.000000000000000E+000 + T = 209.241599070172 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1020 -209.58038316 + -0.1208 -209.57764682 + -0.1479 -209.57298655 + -0.1819 -209.56893576 + -0.2217 -209.56559497 + -0.2604 -209.56274198 + -0.3027 -209.55916584 + =========== =================== + +* Number of unique alpha determinants 25732 +* Number of unique beta determinants 25735 + +.. >>>>> [ RES MEM : 4.140205 GB ] [ VIRT MEM : 15.516964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.104030 s ] [ CPU TIME: 11037.664749 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3647170662879944 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4352892858 0.003572 0.300E-02 + 1 -209.4518387601 0.002668 0.219E-03 + 2 -209.4523079520 0.002746 0.336E-04 + 3 -209.4523739516 0.002760 0.306E-05 + 4 -209.4523845473 0.002757 0.347E-06 + 5 -209.4523862159 0.002759 0.551E-07 + 6 -209.4523864809 0.002759 0.973E-08 + 7 -209.4523865279 0.002759 0.167E-08 + 8 -209.4523865355 0.002759 0.274E-09 + 9 -209.4523865367 0.002759 0.448E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.283752 GB ] [ VIRT MEM : 15.724934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.603062 s ] [ CPU TIME: 11869.966371 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.125027 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.621725 s ] [ CPU TIME: 11872.374482 s ] <<<<< .. + +* Energy of state 1 -209.4523865367154 +* S^2 of state 1 0.2759117149240238E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.118214 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.598032 s ] [ CPU TIME: 11939.102646 s ] <<<<< .. + +* Number of generators 163836 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.118641 GB ] [ VIRT MEM : 15.510078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.636215 s ] [ CPU TIME: 11943.992204 s ] <<<<< .. + +* Number of selectors 163836 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -209.4523865367154 + +.. >>>>> [ RES MEM : 4.127953 GB ] [ VIRT MEM : 15.518822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.670714 s ] [ CPU TIME: 11948.404935 s ] <<<<< .. + +* Number of generators 163836 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.128166 GB ] [ VIRT MEM : 15.518822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.673430 s ] [ CPU TIME: 11948.753399 s ] <<<<< .. + +* Number of selectors 163836 +* pt2_n_tasks_max 17 +* Number of tasks 190139 +* Number of fragmented tasks 7173 +* Number of threads for PT2 128 +* Memory (Gb) 3.152602172344923 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.531265 0.173E-02 0.587087 0.177E-01 0.011166 0.158E-03 18.1882 + 4 -209.531357 0.952E-03 0.586290 0.107E-01 0.011200 0.794E-04 22.1042 + 5 -209.531995 0.101E-02 0.592839 0.106E-01 0.011265 0.956E-04 25.7742 + 6 -209.531335 0.971E-03 0.587095 0.968E-02 0.011184 0.102E-03 29.2279 + 7 -209.531203 0.817E-03 0.585105 0.826E-02 0.011182 0.855E-04 31.9831 + 8 -209.531274 0.729E-03 0.586259 0.731E-02 0.011178 0.735E-04 35.7508 + 9 -209.531267 0.656E-03 0.585907 0.663E-02 0.011183 0.653E-04 38.6634 + 11 -209.531545 0.534E-03 0.588513 0.527E-02 0.011217 0.557E-04 40.9817 + 12 -209.531431 0.500E-03 0.587393 0.494E-02 0.011205 0.522E-04 42.8707 + 13 -209.531849 0.570E-03 0.591431 0.569E-02 0.011249 0.585E-04 44.4541 + 14 -209.531794 0.478E-03 0.591031 0.479E-02 0.011240 0.496E-04 46.4910 + 15 -209.531813 0.445E-03 0.591606 0.449E-02 0.011240 0.461E-04 48.1912 + 17 -209.531900 0.367E-03 0.592161 0.378E-02 0.011252 0.390E-04 49.4654 + 18 -209.532072 0.363E-03 0.593761 0.367E-02 0.011271 0.391E-04 51.4370 + 19 -209.531990 0.353E-03 0.592856 0.359E-02 0.011263 0.377E-04 53.9163 + 20 -209.531946 0.342E-03 0.592901 0.345E-02 0.011251 0.372E-04 56.1840 + 22 -209.531920 0.315E-03 0.592610 0.313E-02 0.011249 0.352E-04 57.7221 + 23 -209.531845 0.311E-03 0.591733 0.312E-02 0.011243 0.341E-04 58.7932 + 24 -209.531891 0.301E-03 0.592089 0.301E-02 0.011249 0.332E-04 60.2418 + 25 -209.531884 0.289E-03 0.592088 0.289E-02 0.011247 0.319E-04 61.3067 + 27 -209.532050 0.293E-03 0.593816 0.297E-02 0.011261 0.312E-04 64.2757 + 28 -209.532091 0.287E-03 0.594407 0.293E-02 0.011264 0.304E-04 66.0776 + 29 -209.532045 0.281E-03 0.593839 0.290E-02 0.011260 0.296E-04 67.8972 + 30 -209.532068 0.272E-03 0.594053 0.280E-02 0.011263 0.287E-04 69.8075 + 32 -209.532109 0.258E-03 0.594386 0.264E-02 0.011268 0.270E-04 72.0380 + 33 -209.532128 0.251E-03 0.594598 0.257E-02 0.011269 0.262E-04 73.1458 + 34 -209.532040 0.255E-03 0.593726 0.264E-02 0.011260 0.258E-04 74.7747 + 36 -209.531982 0.245E-03 0.593094 0.254E-02 0.011255 0.246E-04 76.8059 + 38 -209.532007 0.237E-03 0.593505 0.250E-02 0.011255 0.236E-04 78.1573 + 40 -209.531988 0.230E-03 0.593085 0.242E-02 0.011256 0.228E-04 79.6606 + 41 -209.531960 0.225E-03 0.592614 0.232E-02 0.011257 0.235E-04 80.9366 + 42 -209.532011 0.225E-03 0.593097 0.231E-02 0.011262 0.236E-04 82.3701 + 43 -209.532055 0.227E-03 0.593506 0.233E-02 0.011266 0.235E-04 83.8351 + 45 -209.531998 0.223E-03 0.592926 0.228E-02 0.011261 0.232E-04 85.2509 + 47 -209.531978 0.216E-03 0.592740 0.221E-02 0.011258 0.223E-04 87.0086 + 49 -209.531942 0.212E-03 0.592550 0.217E-02 0.011252 0.215E-04 88.0774 + 50 -209.531908 0.210E-03 0.592237 0.215E-02 0.011248 0.213E-04 89.4653 + 52 -209.531895 0.198E-03 0.592156 0.206E-02 0.011246 0.199E-04 90.9301 + 54 -209.531859 0.181E-03 0.591806 0.192E-02 0.011243 0.181E-04 92.3731 + 56 -209.531811 0.179E-03 0.591365 0.188E-02 0.011237 0.180E-04 93.6026 + 58 -209.531852 0.173E-03 0.591744 0.180E-02 0.011242 0.177E-04 94.9081 + 61 -209.531854 0.170E-03 0.591960 0.178E-02 0.011239 0.169E-04 96.0494 + 63 -209.531881 0.167E-03 0.592176 0.174E-02 0.011242 0.167E-04 97.6822 + 67 -209.531933 0.168E-03 0.592645 0.176E-02 0.011248 0.167E-04 98.7862 + 69 -209.531884 0.168E-03 0.592163 0.174E-02 0.011243 0.170E-04 100.1392 + 71 -209.531860 0.165E-03 0.591953 0.170E-02 0.011240 0.168E-04 101.2337 + 74 -209.531809 0.151E-03 0.591359 0.158E-02 0.011237 0.150E-04 102.9313 + 76 -209.531767 0.150E-03 0.590961 0.157E-02 0.011232 0.150E-04 103.9918 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.123246156323502E-002 + ------- + +.. >>>>> [ RES MEM : 4.194565 GB ] [ VIRT MEM : 15.543587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.514097 s ] [ CPU TIME: 25327.997930 s ] <<<<< .. + +* Number of generators 163836 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.194565 GB ] [ VIRT MEM : 15.543587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.523101 s ] [ CPU TIME: 25329.149776 s ] <<<<< .. + +* Number of selectors 163836 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8882214020969462 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.45238654 +# PT2 -0.07938057 0.00014960 +# rPT2 -0.07849883 0.00014793 +# +# E+PT2 -209.53176710 0.00014960 +# E+rPT2 -209.53088537 0.00014793 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.759117149240238E-003 + E = -209.452386536715 + Variance = 0.590960760202406 +/- 1.566686713027215E-003 + PT norm = 0.105983307946275 +/- 7.071738901497619E-005 + PT2 = -7.938056652094190E-002 +/- 1.495963505886896E-004 + rPT2 = -7.849883141432167E-002 +/- 1.479346799819232E-004 + E+PT2 = -209.531767103236 +/- 1.495963505886896E-004 + E+rPT2 = -209.530885368130 +/- 1.479346799819232E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.264686623382 + Vee = 230.280376173822 + Vecp = 0.000000000000000E+000 + T = 209.256348046192 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0885 -209.58685264 + -0.1020 -209.58325219 + -0.1208 -209.58008083 + -0.1479 -209.57563891 + -0.1819 -209.57159010 + -0.2217 -209.56818847 + -0.2604 -209.56533166 + =========== =================== + +* Number of unique alpha determinants 44151 +* Number of unique beta determinants 44148 + +.. >>>>> [ RES MEM : 4.255161 GB ] [ VIRT MEM : 15.605263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.534174 s ] [ CPU TIME: 25586.050219 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6908736228942871 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4523865367 0.002759 0.222E-02 + 1 -209.4658926371 0.002374 0.234E-03 + 2 -209.4662675483 0.002457 0.305E-04 + 3 -209.4663308209 0.002487 0.274E-05 + 4 -209.4663423473 0.002492 0.407E-06 + 5 -209.4663445755 0.002496 0.819E-07 + 6 -209.4663449954 0.002498 0.152E-07 + 7 -209.4663450705 0.002498 0.250E-08 + 8 -209.4663450820 0.002498 0.397E-09 + 9 -209.4663450839 0.002498 0.635E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.131496 GB ] [ VIRT MEM : 15.595715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.232373 s ] [ CPU TIME: 27467.376545 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.814186 GB ] [ VIRT MEM : 15.166016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.261610 s ] [ CPU TIME: 27471.117847 s ] <<<<< .. + +* Energy of state 1 -209.4663450838505 +* S^2 of state 1 0.2498241432058046E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.757034 GB ] [ VIRT MEM : 15.114620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.319084 s ] [ CPU TIME: 27560.794638 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.686478 GB ] [ VIRT MEM : 15.033520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.447163 s ] [ CPU TIME: 27577.188993 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -209.4663450838505 + +.. >>>>> [ RES MEM : 3.707649 GB ] [ VIRT MEM : 15.055969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.554499 s ] [ CPU TIME: 27590.924923 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.707649 GB ] [ VIRT MEM : 15.055969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.566143 s ] [ CPU TIME: 27592.416346 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* Number of tasks 369968 +* Number of fragmented tasks 7920 +* Number of threads for PT2 128 +* Memory (Gb) 6.296528244465589 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.536873 0.171E-02 0.538018 0.170E-01 0.009648 0.193E-03 42.6962 + 4 -209.537651 0.147E-02 0.544256 0.135E-01 0.009749 0.176E-03 52.5404 + 5 -209.537415 0.117E-02 0.542576 0.106E-01 0.009715 0.143E-03 59.3332 + 6 -209.537460 0.942E-03 0.543328 0.856E-02 0.009708 0.115E-03 66.8248 + 7 -209.537462 0.726E-03 0.542917 0.664E-02 0.009715 0.893E-04 72.0092 + 8 -209.537070 0.737E-03 0.539099 0.700E-02 0.009677 0.830E-04 80.0296 + 9 -209.536726 0.729E-03 0.536562 0.660E-02 0.009630 0.874E-04 87.4820 + 10 -209.536660 0.653E-03 0.536837 0.586E-02 0.009611 0.806E-04 89.0465 + 11 -209.537133 0.738E-03 0.540762 0.645E-02 0.009671 0.920E-04 91.3682 + 12 -209.537041 0.678E-03 0.539135 0.611E-02 0.009671 0.838E-04 95.9645 + 13 -209.536820 0.622E-03 0.537411 0.568E-02 0.009640 0.746E-04 98.4792 + 14 -209.536815 0.593E-03 0.537591 0.538E-02 0.009636 0.713E-04 101.7605 + 15 -209.537025 0.591E-03 0.539958 0.555E-02 0.009652 0.684E-04 104.8947 + 17 -209.536677 0.534E-03 0.537138 0.496E-02 0.009606 0.633E-04 106.8375 + 18 -209.536688 0.503E-03 0.537156 0.468E-02 0.009610 0.598E-04 109.6798 + 19 -209.536706 0.476E-03 0.537775 0.446E-02 0.009607 0.566E-04 115.0681 + 20 -209.536731 0.452E-03 0.537804 0.420E-02 0.009613 0.543E-04 120.0573 + 22 -209.536877 0.435E-03 0.539260 0.403E-02 0.009630 0.520E-04 122.9672 + 23 -209.536786 0.425E-03 0.538620 0.390E-02 0.009617 0.513E-04 124.7460 + 24 -209.536927 0.431E-03 0.539904 0.395E-02 0.009634 0.520E-04 127.7328 + 25 -209.537062 0.439E-03 0.541515 0.420E-02 0.009646 0.507E-04 129.0422 + 26 -209.537072 0.421E-03 0.541648 0.403E-02 0.009647 0.487E-04 130.4829 + 27 -209.537043 0.406E-03 0.541012 0.393E-02 0.009649 0.469E-04 136.6786 + 28 -209.537036 0.391E-03 0.540736 0.384E-02 0.009651 0.441E-04 140.0379 + 29 -209.537031 0.376E-03 0.540942 0.364E-02 0.009646 0.439E-04 143.7164 + 30 -209.537111 0.372E-03 0.541423 0.355E-02 0.009658 0.443E-04 146.9245 + 31 -209.537030 0.368E-03 0.540704 0.351E-02 0.009649 0.438E-04 148.5698 + 32 -209.537099 0.360E-03 0.541177 0.345E-02 0.009659 0.426E-04 151.1939 + 33 -209.537105 0.349E-03 0.541039 0.334E-02 0.009662 0.415E-04 153.0931 + 34 -209.537045 0.356E-03 0.540388 0.344E-02 0.009657 0.412E-04 156.0025 + 35 -209.537127 0.355E-03 0.541224 0.344E-02 0.009665 0.409E-04 158.0248 + 36 -209.537227 0.359E-03 0.542121 0.346E-02 0.009676 0.413E-04 159.8208 + 37 -209.537214 0.343E-03 0.541919 0.331E-02 0.009676 0.394E-04 161.2813 + 39 -209.537124 0.337E-03 0.541184 0.326E-02 0.009664 0.384E-04 163.2407 + 40 -209.537079 0.331E-03 0.540723 0.321E-02 0.009659 0.377E-04 165.1320 + 41 -209.537129 0.324E-03 0.541380 0.318E-02 0.009662 0.367E-04 167.6629 + 42 -209.537115 0.316E-03 0.541250 0.310E-02 0.009660 0.358E-04 170.2255 + 43 -209.537130 0.309E-03 0.541416 0.303E-02 0.009661 0.350E-04 172.9190 + 44 -209.537093 0.308E-03 0.540965 0.310E-02 0.009659 0.335E-04 173.9730 + 45 -209.537139 0.304E-03 0.541594 0.310E-02 0.009662 0.329E-04 175.3600 + 47 -209.537089 0.298E-03 0.541117 0.302E-02 0.009657 0.323E-04 178.2979 + 48 -209.537144 0.293E-03 0.541570 0.294E-02 0.009664 0.321E-04 179.3279 + 50 -209.537130 0.290E-03 0.541372 0.290E-02 0.009663 0.319E-04 181.8500 + 51 -209.537131 0.291E-03 0.541198 0.290E-02 0.009666 0.317E-04 183.5213 + 52 -209.537149 0.286E-03 0.541329 0.284E-02 0.009668 0.312E-04 184.5623 + 54 -209.537197 0.278E-03 0.541726 0.276E-02 0.009674 0.305E-04 186.8228 + 55 -209.537183 0.258E-03 0.541652 0.253E-02 0.009672 0.289E-04 187.9677 + 58 -209.537265 0.249E-03 0.542375 0.245E-02 0.009681 0.277E-04 190.4057 + 61 -209.537260 0.238E-03 0.542394 0.234E-02 0.009680 0.265E-04 192.3015 + 63 -209.537258 0.231E-03 0.542264 0.227E-02 0.009681 0.256E-04 194.8957 + 67 -209.537224 0.216E-03 0.541885 0.212E-02 0.009679 0.240E-04 196.6749 + 68 -209.537217 0.204E-03 0.541827 0.202E-02 0.009678 0.224E-04 198.1643 + 70 -209.537225 0.198E-03 0.541894 0.196E-02 0.009679 0.218E-04 199.4486 + 71 -209.537195 0.198E-03 0.541663 0.195E-02 0.009675 0.219E-04 200.9309 + 74 -209.537272 0.198E-03 0.542281 0.192E-02 0.009685 0.218E-04 203.5096 + 76 -209.537330 0.197E-03 0.542861 0.192E-02 0.009691 0.217E-04 204.7249 + 77 -209.537370 0.199E-03 0.543329 0.195E-02 0.009694 0.217E-04 206.2796 + 78 -209.537374 0.196E-03 0.543384 0.193E-02 0.009694 0.214E-04 207.4757 + 80 -209.537440 0.197E-03 0.544017 0.193E-02 0.009701 0.215E-04 209.3920 + 82 -209.537452 0.184E-03 0.544092 0.182E-02 0.009702 0.202E-04 210.6681 + 84 -209.537461 0.180E-03 0.544122 0.178E-02 0.009704 0.197E-04 212.4420 + 86 -209.537522 0.186E-03 0.544790 0.187E-02 0.009709 0.200E-04 215.0082 + 87 -209.537521 0.184E-03 0.544748 0.184E-02 0.009710 0.198E-04 216.2656 + 90 -209.537474 0.176E-03 0.544325 0.176E-02 0.009704 0.190E-04 217.6497 + 91 -209.537444 0.176E-03 0.544020 0.177E-02 0.009701 0.190E-04 219.1450 + 93 -209.537470 0.174E-03 0.544305 0.175E-02 0.009703 0.187E-04 220.6766 + 96 -209.537432 0.172E-03 0.544011 0.171E-02 0.009698 0.187E-04 222.5403 + 97 -209.537405 0.172E-03 0.543733 0.172E-02 0.009696 0.187E-04 223.5478 + 100 -209.537429 0.168E-03 0.543980 0.167E-02 0.009698 0.182E-04 224.8538 + 103 -209.537421 0.163E-03 0.543976 0.163E-02 0.009696 0.178E-04 227.4643 + 104 -209.537421 0.161E-03 0.543972 0.161E-02 0.009696 0.176E-04 228.9222 + 105 -209.537435 0.157E-03 0.544144 0.158E-02 0.009697 0.169E-04 230.1712 + 109 -209.537395 0.153E-03 0.543688 0.155E-02 0.009694 0.165E-04 231.3349 + 111 -209.537386 0.151E-03 0.543571 0.152E-02 0.009693 0.162E-04 233.1560 + 113 -209.537369 0.146E-03 0.543465 0.148E-02 0.009690 0.157E-04 235.2783 + 115 -209.537395 0.145E-03 0.543672 0.146E-02 0.009694 0.156E-04 237.2039 + 119 -209.537411 0.143E-03 0.543860 0.146E-02 0.009695 0.153E-04 238.5140 + 120 -209.537401 0.141E-03 0.543870 0.144E-02 0.009693 0.149E-04 240.0753 + 122 -209.537389 0.139E-03 0.543772 0.142E-02 0.009691 0.148E-04 241.6433 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.690935246961716E-003 + ------- + +.. >>>>> [ RES MEM : 4.005749 GB ] [ VIRT MEM : 15.350964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.948312 s ] [ CPU TIME: 58605.649802 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.005749 GB ] [ VIRT MEM : 15.350964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.955894 s ] [ CPU TIME: 58606.619604 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9006319774253437 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.46634508 +# PT2 -0.07104358 0.00013938 +# rPT2 -0.07036171 0.00013805 +# +# E+PT2 -209.53738867 0.00013938 +# E+rPT2 -209.53670680 0.00013805 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.498241432058046E-003 + E = -209.466345083851 + Variance = 0.543772443520622 +/- 1.424708999779604E-003 + PT norm = 9.844254795037416E-002 +/- 7.492400749737763E-005 + PT2 = -7.104358286312862E-002 +/- 1.393842448572119E-004 + rPT2 = -7.036171206761599E-002 +/- 1.380464456909478E-004 + E+PT2 = -209.537388666714 +/- 1.393842448572119E-004 + E+rPT2 = -209.536706795918 +/- 1.380464456909478E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.252578168408 + Vee = 230.238584681853 + Vecp = 0.000000000000000E+000 + T = 209.272072536053 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0785 -209.58704471 + -0.0885 -209.58694297 + -0.1020 -209.58456774 + -0.1208 -209.58172599 + -0.1479 -209.57764878 + -0.1819 -209.57373240 + -0.2217 -209.57036051 + =========== =================== + +* Number of unique alpha determinants 74156 +* Number of unique beta determinants 74165 + +.. >>>>> [ RES MEM : 3.388443 GB ] [ VIRT MEM : 14.723640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 467.981627 s ] [ CPU TIME: 59121.829288 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.307399503886700 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4663450839 0.002498 0.178E-02 + 1 -209.4781201114 0.002358 0.187E-03 + 2 -209.4784211154 0.002454 0.203E-04 + 3 -209.4784709948 0.002494 0.227E-05 + 4 -209.4784813829 0.002504 0.405E-06 + 5 -209.4784837357 0.002509 0.931E-07 + 6 -209.4784842406 0.002511 0.190E-07 + 7 -209.4784843395 0.002511 0.340E-08 + 8 -209.4784843558 0.002511 0.572E-09 + 9 -209.4784843586 0.002511 0.103E-09 + 10 -209.4784843591 0.002511 0.201E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.118561 GB ] [ VIRT MEM : 15.658356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.827139 s ] [ CPU TIME: 63833.017029 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.454464 GB ] [ VIRT MEM : 14.798969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.906342 s ] [ CPU TIME: 63843.152759 s ] <<<<< .. + +* Energy of state 1 -209.4784843591021 +* S^2 of state 1 0.2510788395586418E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.426037 GB ] [ VIRT MEM : 14.783245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.478169 s ] [ CPU TIME: 63941.316752 s ] <<<<< .. + +* Number of generators 655354 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.298641 GB ] [ VIRT MEM : 14.634602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.781512 s ] [ CPU TIME: 63980.132571 s ] <<<<< .. + +* Number of selectors 655354 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -209.4784843591021 + +.. >>>>> [ RES MEM : 3.315235 GB ] [ VIRT MEM : 14.655201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.946470 s ] [ CPU TIME: 64001.253321 s ] <<<<< .. + +* Number of generators 655354 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.315235 GB ] [ VIRT MEM : 14.655201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.955795 s ] [ CPU TIME: 64002.446379 s ] <<<<< .. + +* Number of selectors 655354 +* pt2_n_tasks_max 66 +* Number of tasks 737492 +* Number of fragmented tasks 8544 +* Number of threads for PT2 128 +* Memory (Gb) 12.58444663725793 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.541171 0.142E-02 0.483053 0.130E-01 0.008415 0.165E-03 96.4664 + 4 -209.542359 0.171E-02 0.496952 0.180E-01 0.008526 0.182E-03 117.3727 + 5 -209.541718 0.146E-02 0.491351 0.149E-01 0.008446 0.159E-03 135.0199 + 6 -209.542389 0.137E-02 0.498331 0.141E-01 0.008511 0.145E-03 153.0986 + 7 -209.542126 0.117E-02 0.496039 0.120E-01 0.008484 0.124E-03 166.9997 + 8 -209.542556 0.110E-02 0.500334 0.111E-01 0.008524 0.117E-03 184.4803 + 9 -209.542691 0.963E-03 0.502413 0.990E-02 0.008523 0.100E-03 200.3589 + 10 -209.542469 0.902E-03 0.500645 0.912E-02 0.008491 0.972E-04 202.3717 + 11 -209.542541 0.802E-03 0.500548 0.816E-02 0.008511 0.867E-04 207.7013 + 12 -209.542484 0.742E-03 0.499281 0.772E-02 0.008516 0.778E-04 217.0144 + 13 -209.542363 0.692E-03 0.498262 0.716E-02 0.008502 0.730E-04 221.9930 + 14 -209.542305 0.643E-03 0.497625 0.665E-02 0.008498 0.676E-04 232.4342 + 15 -209.542138 0.621E-03 0.496012 0.640E-02 0.008480 0.654E-04 239.0931 + 16 -209.542195 0.590E-03 0.496589 0.603E-02 0.008483 0.630E-04 240.3835 + 17 -209.542282 0.560E-03 0.497526 0.574E-02 0.008492 0.597E-04 244.3430 + 18 -209.541963 0.588E-03 0.494437 0.592E-02 0.008458 0.631E-04 251.5899 + 19 -209.541955 0.556E-03 0.494363 0.560E-02 0.008458 0.596E-04 264.2395 + 20 -209.542110 0.547E-03 0.496034 0.557E-02 0.008472 0.578E-04 275.2761 + 21 -209.542019 0.528E-03 0.495440 0.532E-02 0.008460 0.564E-04 277.4826 + 22 -209.541843 0.534E-03 0.493798 0.534E-02 0.008439 0.576E-04 281.3486 + 23 -209.541907 0.521E-03 0.494153 0.517E-02 0.008451 0.567E-04 285.7688 + 24 -209.541820 0.506E-03 0.493053 0.507E-02 0.008445 0.546E-04 294.0249 + 25 -209.541737 0.493E-03 0.492372 0.491E-02 0.008435 0.535E-04 297.6712 + 26 -209.541684 0.473E-03 0.491697 0.475E-02 0.008431 0.511E-04 299.8320 + 27 -209.541700 0.455E-03 0.491679 0.457E-02 0.008435 0.493E-04 311.9130 + 28 -209.541813 0.453E-03 0.492779 0.454E-02 0.008447 0.490E-04 321.2140 + 29 -209.541877 0.459E-03 0.493330 0.463E-02 0.008455 0.486E-04 330.2867 + 30 -209.541985 0.449E-03 0.494597 0.453E-02 0.008464 0.473E-04 340.3799 + 31 -209.542043 0.448E-03 0.495227 0.453E-02 0.008469 0.470E-04 343.5352 + 32 -209.542096 0.437E-03 0.495794 0.442E-02 0.008473 0.457E-04 351.3585 + 33 -209.542120 0.421E-03 0.496076 0.425E-02 0.008475 0.444E-04 355.3844 + 34 -209.542075 0.411E-03 0.495629 0.415E-02 0.008470 0.433E-04 363.6253 + 35 -209.542078 0.399E-03 0.495593 0.402E-02 0.008472 0.421E-04 367.3306 + 36 -209.542120 0.381E-03 0.495735 0.384E-02 0.008481 0.407E-04 370.7103 + 37 -209.542118 0.371E-03 0.495565 0.374E-02 0.008483 0.396E-04 374.1949 + 38 -209.542120 0.360E-03 0.495399 0.365E-02 0.008485 0.385E-04 376.4124 + 39 -209.542075 0.353E-03 0.494948 0.359E-02 0.008481 0.378E-04 380.2031 + 40 -209.542071 0.357E-03 0.494896 0.358E-02 0.008481 0.388E-04 383.6481 + 41 -209.542072 0.343E-03 0.494996 0.343E-02 0.008479 0.376E-04 390.1786 + 42 -209.542103 0.336E-03 0.495338 0.336E-02 0.008481 0.368E-04 397.1194 + 43 -209.542075 0.330E-03 0.495107 0.329E-02 0.008478 0.361E-04 403.1279 + 44 -209.542076 0.317E-03 0.495170 0.319E-02 0.008476 0.337E-04 405.8128 + 45 -209.542060 0.310E-03 0.495018 0.312E-02 0.008475 0.330E-04 408.8192 + 46 -209.542040 0.304E-03 0.494794 0.306E-02 0.008473 0.323E-04 409.9104 + 47 -209.541994 0.294E-03 0.494600 0.298E-02 0.008464 0.311E-04 416.3871 + 48 -209.541930 0.282E-03 0.494146 0.288E-02 0.008455 0.298E-04 418.5208 + 49 -209.541889 0.279E-03 0.493780 0.284E-02 0.008451 0.295E-04 421.4097 + 50 -209.541908 0.272E-03 0.494069 0.276E-02 0.008450 0.290E-04 425.8641 + 51 -209.541867 0.270E-03 0.493659 0.274E-02 0.008446 0.288E-04 428.6688 + 52 -209.541892 0.266E-03 0.493878 0.270E-02 0.008449 0.284E-04 431.2210 + 53 -209.541908 0.259E-03 0.494096 0.265E-02 0.008450 0.275E-04 432.8546 + 54 -209.541929 0.255E-03 0.494352 0.261E-02 0.008451 0.270E-04 436.1266 + 55 -209.541946 0.251E-03 0.494519 0.257E-02 0.008453 0.265E-04 438.8248 + 56 -209.542003 0.245E-03 0.495149 0.252E-02 0.008458 0.258E-04 440.0989 + 58 -209.541963 0.239E-03 0.494611 0.246E-02 0.008457 0.250E-04 444.3021 + 60 -209.541999 0.226E-03 0.495032 0.234E-02 0.008459 0.235E-04 446.4522 + 61 -209.542014 0.223E-03 0.495270 0.232E-02 0.008459 0.231E-04 449.8895 + 62 -209.541995 0.220E-03 0.495087 0.228E-02 0.008457 0.228E-04 451.9559 + 63 -209.542068 0.228E-03 0.495881 0.239E-02 0.008464 0.234E-04 456.0908 + 65 -209.542006 0.226E-03 0.495250 0.235E-02 0.008457 0.232E-04 458.1028 + 67 -209.542096 0.223E-03 0.496157 0.229E-02 0.008466 0.235E-04 460.1579 + 68 -209.542119 0.220E-03 0.496454 0.227E-02 0.008468 0.232E-04 462.1616 + 69 -209.542127 0.217E-03 0.496599 0.225E-02 0.008468 0.229E-04 465.6389 + 71 -209.542144 0.217E-03 0.496795 0.226E-02 0.008469 0.223E-04 469.6083 + 73 -209.542126 0.215E-03 0.496614 0.223E-02 0.008468 0.221E-04 471.4251 + 74 -209.542130 0.212E-03 0.496618 0.220E-02 0.008469 0.218E-04 474.8041 + 75 -209.542138 0.209E-03 0.496737 0.218E-02 0.008469 0.215E-04 476.8750 + 76 -209.542107 0.209E-03 0.496430 0.217E-02 0.008466 0.215E-04 478.6833 + 77 -209.542080 0.211E-03 0.496194 0.219E-02 0.008463 0.216E-04 483.0956 + 78 -209.542125 0.213E-03 0.496664 0.222E-02 0.008467 0.218E-04 485.6700 + 80 -209.542141 0.210E-03 0.496862 0.218E-02 0.008468 0.215E-04 489.0516 + 81 -209.542138 0.207E-03 0.496870 0.215E-02 0.008468 0.212E-04 490.5209 + 82 -209.542123 0.205E-03 0.496708 0.213E-02 0.008466 0.210E-04 493.2747 + 84 -209.542106 0.203E-03 0.496371 0.212E-02 0.008467 0.204E-04 497.8481 + 85 -209.542118 0.201E-03 0.496434 0.210E-02 0.008469 0.202E-04 499.6284 + 86 -209.542142 0.200E-03 0.496586 0.208E-02 0.008472 0.203E-04 502.0774 + 87 -209.542138 0.198E-03 0.496557 0.206E-02 0.008471 0.201E-04 505.7753 + 89 -209.542190 0.197E-03 0.497087 0.206E-02 0.008477 0.200E-04 508.2707 + 91 -209.542218 0.196E-03 0.497376 0.204E-02 0.008480 0.200E-04 512.8698 + 92 -209.542234 0.195E-03 0.497592 0.203E-02 0.008481 0.198E-04 514.3683 + 93 -209.542256 0.191E-03 0.497870 0.200E-02 0.008482 0.193E-04 516.8643 + 95 -209.542289 0.188E-03 0.498211 0.197E-02 0.008485 0.190E-04 520.5950 + 97 -209.542256 0.186E-03 0.497932 0.194E-02 0.008481 0.189E-04 524.6962 + 100 -209.542263 0.182E-03 0.498052 0.190E-02 0.008481 0.185E-04 526.9352 + 103 -209.542358 0.184E-03 0.499078 0.196E-02 0.008490 0.183E-04 531.1812 + 104 -209.542361 0.182E-03 0.499104 0.194E-02 0.008491 0.181E-04 534.7127 + 105 -209.542348 0.181E-03 0.498962 0.193E-02 0.008490 0.180E-04 537.9236 + 107 -209.542343 0.178E-03 0.498911 0.189E-02 0.008489 0.176E-04 539.1043 + 109 -209.542345 0.176E-03 0.498914 0.186E-02 0.008490 0.174E-04 540.5585 + 110 -209.542351 0.174E-03 0.498959 0.185E-02 0.008491 0.173E-04 543.9182 + 111 -209.542334 0.173E-03 0.498798 0.184E-02 0.008489 0.172E-04 545.3745 + 112 -209.542325 0.172E-03 0.498684 0.183E-02 0.008488 0.171E-04 546.5102 + 113 -209.542336 0.171E-03 0.498808 0.181E-02 0.008489 0.170E-04 549.8465 + 114 -209.542377 0.166E-03 0.499189 0.177E-02 0.008493 0.165E-04 553.3278 + 115 -209.542363 0.165E-03 0.499015 0.176E-02 0.008492 0.164E-04 555.5100 + 118 -209.542351 0.161E-03 0.498891 0.172E-02 0.008491 0.160E-04 556.7776 + 119 -209.542340 0.160E-03 0.498796 0.171E-02 0.008490 0.159E-04 557.9461 + 120 -209.542344 0.159E-03 0.498851 0.169E-02 0.008490 0.158E-04 561.4587 + 122 -209.542344 0.158E-03 0.498868 0.167E-02 0.008490 0.156E-04 564.2362 + 123 -209.542350 0.156E-03 0.498931 0.165E-02 0.008490 0.155E-04 568.1103 + 124 -209.542368 0.156E-03 0.499121 0.165E-02 0.008492 0.155E-04 571.1327 + 125 -209.542360 0.155E-03 0.499044 0.164E-02 0.008491 0.153E-04 574.9767 + 126 -209.542355 0.154E-03 0.498980 0.163E-02 0.008491 0.152E-04 577.2317 + 127 -209.542362 0.153E-03 0.499064 0.162E-02 0.008491 0.151E-04 578.5479 + 128 -209.542368 0.152E-03 0.499104 0.161E-02 0.008492 0.150E-04 581.5698 + 131 -209.542372 0.149E-03 0.499161 0.158E-02 0.008492 0.149E-04 584.3018 + 132 -209.542380 0.148E-03 0.499241 0.157E-02 0.008493 0.148E-04 585.5037 + 134 -209.542397 0.147E-03 0.499396 0.155E-02 0.008495 0.147E-04 587.3333 + 135 -209.542405 0.146E-03 0.499484 0.154E-02 0.008496 0.146E-04 589.7524 + 136 -209.542404 0.145E-03 0.499472 0.153E-02 0.008496 0.145E-04 590.8594 + 137 -209.542399 0.144E-03 0.499448 0.152E-02 0.008495 0.144E-04 594.7799 + 138 -209.542360 0.143E-03 0.499086 0.150E-02 0.008491 0.144E-04 597.0821 + 139 -209.542386 0.144E-03 0.499309 0.151E-02 0.008494 0.147E-04 598.7026 + 141 -209.542384 0.143E-03 0.499291 0.149E-02 0.008493 0.145E-04 600.7124 + 142 -209.542364 0.143E-03 0.499061 0.150E-02 0.008492 0.145E-04 603.2288 + 143 -209.542365 0.143E-03 0.499074 0.150E-02 0.008492 0.144E-04 606.3342 + 145 -209.542327 0.143E-03 0.498678 0.151E-02 0.008488 0.145E-04 608.3334 + 147 -209.542336 0.142E-03 0.498755 0.149E-02 0.008489 0.143E-04 612.8597 + 148 -209.542336 0.141E-03 0.498757 0.148E-02 0.008489 0.142E-04 614.2879 + 149 -209.542325 0.141E-03 0.498643 0.147E-02 0.008488 0.142E-04 617.4164 + 151 -209.542338 0.140E-03 0.498826 0.147E-02 0.008488 0.141E-04 619.9380 + 152 -209.542320 0.140E-03 0.498624 0.147E-02 0.008487 0.141E-04 622.8732 + 153 -209.542315 0.139E-03 0.498610 0.146E-02 0.008486 0.140E-04 625.3997 + 154 -209.542330 0.139E-03 0.498743 0.146E-02 0.008487 0.140E-04 627.8981 + 155 -209.542326 0.138E-03 0.498738 0.145E-02 0.008487 0.140E-04 630.9964 + 156 -209.542320 0.138E-03 0.498698 0.144E-02 0.008486 0.139E-04 632.5510 + 157 -209.542332 0.137E-03 0.498816 0.144E-02 0.008487 0.139E-04 633.8041 + 158 -209.542338 0.136E-03 0.498856 0.143E-02 0.008488 0.138E-04 637.9231 + 160 -209.542360 0.137E-03 0.499047 0.144E-02 0.008490 0.138E-04 639.8961 + 162 -209.542353 0.136E-03 0.498969 0.142E-02 0.008489 0.137E-04 642.2679 + 163 -209.542366 0.136E-03 0.499101 0.142E-02 0.008491 0.137E-04 645.0030 + 165 -209.542381 0.135E-03 0.499218 0.141E-02 0.008493 0.136E-04 647.7436 + 167 -209.542374 0.134E-03 0.499172 0.140E-02 0.008492 0.136E-04 649.4028 + 168 -209.542364 0.134E-03 0.499055 0.140E-02 0.008491 0.135E-04 651.7322 + 169 -209.542354 0.133E-03 0.498965 0.139E-02 0.008490 0.135E-04 654.1494 + 170 -209.542352 0.133E-03 0.498935 0.138E-02 0.008490 0.134E-04 657.7128 + 171 -209.542355 0.132E-03 0.499006 0.138E-02 0.008490 0.134E-04 659.5655 + 172 -209.542346 0.131E-03 0.498909 0.137E-02 0.008489 0.133E-04 662.1516 + 173 -209.542349 0.131E-03 0.498957 0.136E-02 0.008489 0.132E-04 663.5286 + 174 -209.542365 0.131E-03 0.499104 0.136E-02 0.008491 0.133E-04 665.5211 + 175 -209.542365 0.130E-03 0.499104 0.136E-02 0.008491 0.132E-04 667.9109 + 176 -209.542369 0.130E-03 0.499146 0.135E-02 0.008491 0.131E-04 669.3552 + 177 -209.542384 0.130E-03 0.499297 0.135E-02 0.008493 0.131E-04 671.6104 + 180 -209.542387 0.130E-03 0.499351 0.135E-02 0.008493 0.132E-04 673.4572 + 181 -209.542398 0.130E-03 0.499470 0.135E-02 0.008494 0.132E-04 676.6900 + 182 -209.542398 0.129E-03 0.499462 0.134E-02 0.008494 0.131E-04 679.1149 + 186 -209.542355 0.128E-03 0.499010 0.133E-02 0.008490 0.130E-04 681.6468 + 188 -209.542368 0.127E-03 0.499143 0.132E-02 0.008491 0.129E-04 685.4068 + 189 -209.542369 0.127E-03 0.499157 0.132E-02 0.008491 0.128E-04 686.8653 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.489335146466336E-003 + ------- + +.. >>>>> [ RES MEM : 3.120556 GB ] [ VIRT MEM : 14.474186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1199.623600 s ] [ CPU TIME: 151382.084838 s ] <<<<< .. + +* Number of generators 655354 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.996616 GB ] [ VIRT MEM : 14.335522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1199.671290 s ] [ CPU TIME: 151388.187603 s ] <<<<< .. + +* Number of selectors 655354 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9112033922950481 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.47848436 +# PT2 -0.06386731 0.00012711 +# rPT2 -0.06332968 0.00012604 +# +# E+PT2 -209.54235167 0.00012711 +# E+rPT2 -209.54181404 0.00012604 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.510788395586418E-003 + E = -209.478484359102 + Variance = 0.499000305815808 +/- 1.319723138688569E-003 + PT norm = 9.213758813028664E-002 +/- 7.003779249708753E-005 + PT2 = -6.386730970179215E-002 +/- 1.271095683490738E-004 + rPT2 = -6.332968279978536E-002 +/- 1.260395761454564E-004 + E+PT2 = -209.542351668804 +/- 1.271095683490738E-004 + E+rPT2 = -209.541814041902 +/- 1.260395761454564E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.253478008799 + Vee = 230.207484290601 + Vecp = 0.000000000000000E+000 + T = 209.291933492445 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0704 -209.58780934 + -0.0785 -209.58741723 + -0.0885 -209.58719383 + -0.1020 -209.58542262 + -0.1208 -209.58294152 + -0.1479 -209.57923604 + -0.1819 -209.57550338 + =========== =================== + +* Number of unique alpha determinants 121261 +* Number of unique beta determinants 121263 + +.. >>>>> [ RES MEM : 3.168835 GB ] [ VIRT MEM : 14.713375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1209.779954 s ] [ CPU TIME: 152657.713393 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.472582548856735 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4784843591 0.002511 0.157E-02 + 1 -209.4893867682 0.002443 0.198E-03 + 2 -209.4896696141 0.002544 0.183E-04 + 3 -209.4897166977 0.002586 0.200E-05 + 4 -209.4897267461 0.002593 0.400E-06 + 5 -209.4897292514 0.002595 0.103E-06 + 6 -209.4897298244 0.002597 0.224E-07 + 7 -209.4897299459 0.002597 0.433E-08 + 8 -209.4897299678 0.002597 0.804E-09 + 9 -209.4897299719 0.002597 0.155E-09 + 10 -209.4897299727 0.002597 0.314E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.654690 GB ] [ VIRT MEM : 16.599339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1302.379057 s ] [ CPU TIME: 164376.930408 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.326530 GB ] [ VIRT MEM : 14.880577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1302.526928 s ] [ CPU TIME: 164395.854574 s ] <<<<< .. + +* Energy of state 1 -209.4897299726556 +* S^2 of state 1 0.2597272086083247E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.006668 GB ] [ VIRT MEM : 14.547508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1310.745408 s ] [ CPU TIME: 164557.048704 s ] <<<<< .. + +* Number of generators 1310704 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.011024 GB ] [ VIRT MEM : 14.536186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1311.222872 s ] [ CPU TIME: 164618.159167 s ] <<<<< .. + +* Number of selectors 1310704 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -209.4897299726556 + +.. >>>>> [ RES MEM : 3.214714 GB ] [ VIRT MEM : 14.753971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1311.607210 s ] [ CPU TIME: 164667.351981 s ] <<<<< .. + +* Number of generators 1310704 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.224533 GB ] [ VIRT MEM : 14.764717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1311.629905 s ] [ CPU TIME: 164670.254831 s ] <<<<< .. + +* Number of selectors 1310704 +* pt2_n_tasks_max 132 +* Number of tasks 1449697 +* Number of fragmented tasks 9144 +* Number of threads for PT2 128 +* Memory (Gb) 25.16028321564198 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.546499 0.140E-02 0.448045 0.137E-01 0.007442 0.175E-03 500.9976 + 4 -209.546226 0.970E-03 0.446110 0.932E-02 0.007403 0.121E-03 602.8244 + 5 -209.545969 0.777E-03 0.444022 0.737E-02 0.007363 0.993E-04 684.8677 + 6 -209.546017 0.627E-03 0.444803 0.599E-02 0.007361 0.800E-04 776.3146 + 7 -209.546813 0.984E-03 0.453997 0.108E-01 0.007426 0.952E-04 845.8348 + 8 -209.547063 0.897E-03 0.457244 0.990E-02 0.007436 0.852E-04 931.1367 + 9 -209.546888 0.800E-03 0.455028 0.885E-02 0.007427 0.750E-04 1009.6013 + 10 -209.547319 0.817E-03 0.458730 0.867E-02 0.007480 0.806E-04 1026.5450 + 11 -209.547471 0.751E-03 0.460608 0.807E-02 0.007492 0.728E-04 1045.2900 + 12 -209.547473 0.682E-03 0.461323 0.737E-02 0.007482 0.671E-04 1087.2184 + 13 -209.547132 0.714E-03 0.457579 0.780E-02 0.007454 0.673E-04 1106.4776 + 14 -209.547573 0.799E-03 0.462819 0.897E-02 0.007489 0.718E-04 1162.2497 + 15 -209.547560 0.743E-03 0.462935 0.834E-02 0.007485 0.669E-04 1198.5324 + 16 -209.547414 0.703E-03 0.461371 0.795E-02 0.007472 0.624E-04 1204.0668 + 17 -209.547294 0.671E-03 0.460311 0.753E-02 0.007458 0.603E-04 1219.9130 + 18 -209.547362 0.636E-03 0.460793 0.711E-02 0.007468 0.577E-04 1248.4322 + 19 -209.547217 0.614E-03 0.459266 0.692E-02 0.007454 0.555E-04 1315.5255 + 20 -209.547123 0.590E-03 0.458128 0.666E-02 0.007448 0.529E-04 1364.8664 + 21 -209.547256 0.577E-03 0.459401 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0.139E-03 0.455367 0.147E-02 0.007441 0.136E-04 3299.9981 + 244 -209.546943 0.139E-03 0.455650 0.148E-02 0.007444 0.137E-04 3310.0787 + 245 -209.546947 0.139E-03 0.455693 0.147E-02 0.007444 0.136E-04 3312.6211 + 247 -209.546937 0.138E-03 0.455579 0.146E-02 0.007443 0.135E-04 3319.4409 + 248 -209.546939 0.138E-03 0.455623 0.146E-02 0.007443 0.135E-04 3326.7791 + 250 -209.546921 0.137E-03 0.455425 0.145E-02 0.007442 0.134E-04 3330.8913 + 251 -209.546909 0.137E-03 0.455297 0.145E-02 0.007441 0.134E-04 3340.9540 + 252 -209.546901 0.137E-03 0.455202 0.145E-02 0.007440 0.134E-04 3342.2865 + 253 -209.546916 0.137E-03 0.455367 0.145E-02 0.007441 0.134E-04 3345.8405 + 254 -209.546917 0.135E-03 0.455419 0.143E-02 0.007441 0.132E-04 3349.4320 + 255 -209.546912 0.135E-03 0.455362 0.143E-02 0.007440 0.132E-04 3354.9536 + 256 -209.546918 0.134E-03 0.455439 0.143E-02 0.007441 0.131E-04 3357.4354 + 257 -209.546924 0.134E-03 0.455511 0.142E-02 0.007441 0.131E-04 3365.2682 + 258 -209.546933 0.134E-03 0.455613 0.142E-02 0.007442 0.131E-04 3376.3275 + 259 -209.546932 0.133E-03 0.455615 0.142E-02 0.007442 0.130E-04 3377.8938 + 260 -209.546935 0.133E-03 0.455624 0.141E-02 0.007443 0.130E-04 3385.9285 + 262 -209.546925 0.132E-03 0.455532 0.140E-02 0.007441 0.129E-04 3387.8612 + 263 -209.546925 0.131E-03 0.455531 0.140E-02 0.007441 0.128E-04 3399.2224 + 264 -209.546921 0.131E-03 0.455516 0.139E-02 0.007441 0.128E-04 3407.3448 + 266 -209.546897 0.131E-03 0.455266 0.139E-02 0.007438 0.128E-04 3414.7279 + 267 -209.546894 0.131E-03 0.455223 0.139E-02 0.007438 0.127E-04 3419.4305 + 268 -209.546904 0.130E-03 0.455314 0.139E-02 0.007439 0.127E-04 3423.3339 + 269 -209.546905 0.130E-03 0.455318 0.138E-02 0.007439 0.127E-04 3425.0747 + 270 -209.546900 0.130E-03 0.455273 0.138E-02 0.007439 0.127E-04 3432.4922 + 271 -209.546891 0.129E-03 0.455188 0.137E-02 0.007438 0.126E-04 3437.9345 + 272 -209.546906 0.130E-03 0.455339 0.138E-02 0.007440 0.127E-04 3446.2241 + 275 -209.546904 0.129E-03 0.455318 0.137E-02 0.007439 0.126E-04 3452.7196 + 276 -209.546903 0.129E-03 0.455322 0.137E-02 0.007439 0.126E-04 3458.3640 + 277 -209.546898 0.129E-03 0.455273 0.136E-02 0.007439 0.126E-04 3465.4630 + 279 -209.546919 0.128E-03 0.455499 0.136E-02 0.007441 0.125E-04 3468.9780 + 280 -209.546925 0.128E-03 0.455574 0.136E-02 0.007441 0.125E-04 3474.1260 + 281 -209.546915 0.128E-03 0.455461 0.136E-02 0.007440 0.125E-04 3475.5973 + 283 -209.546903 0.127E-03 0.455353 0.135E-02 0.007439 0.124E-04 3478.1320 + 284 -209.546897 0.127E-03 0.455294 0.135E-02 0.007438 0.124E-04 3485.7801 + 285 -209.546917 0.128E-03 0.455477 0.136E-02 0.007440 0.125E-04 3489.0601 + 287 -209.546920 0.127E-03 0.455503 0.135E-02 0.007441 0.125E-04 3493.9261 + 288 -209.546912 0.127E-03 0.455431 0.135E-02 0.007440 0.125E-04 3498.4921 + 289 -209.546924 0.127E-03 0.455573 0.135E-02 0.007441 0.124E-04 3503.0355 + 290 -209.546918 0.127E-03 0.455517 0.135E-02 0.007440 0.124E-04 3506.5462 + 291 -209.546917 0.126E-03 0.455493 0.134E-02 0.007440 0.124E-04 3510.0454 + 292 -209.546924 0.126E-03 0.455551 0.134E-02 0.007441 0.124E-04 3513.4362 + 293 -209.546925 0.126E-03 0.455553 0.133E-02 0.007441 0.123E-04 3520.4904 + 294 -209.546930 0.126E-03 0.455624 0.133E-02 0.007442 0.123E-04 3527.8077 + 296 -209.546943 0.125E-03 0.455774 0.133E-02 0.007443 0.122E-04 3531.9349 + 297 -209.546935 0.125E-03 0.455686 0.132E-02 0.007442 0.122E-04 3536.7605 + 298 -209.546925 0.125E-03 0.455582 0.132E-02 0.007441 0.122E-04 3540.3380 + 299 -209.546937 0.125E-03 0.455707 0.133E-02 0.007442 0.122E-04 3545.5422 + 300 -209.546939 0.124E-03 0.455712 0.132E-02 0.007442 0.121E-04 3547.8749 + 302 -209.546933 0.124E-03 0.455645 0.131E-02 0.007442 0.121E-04 3554.1483 + 303 -209.546935 0.123E-03 0.455668 0.131E-02 0.007442 0.120E-04 3555.9183 + 304 -209.546945 0.123E-03 0.455772 0.131E-02 0.007443 0.120E-04 3558.0085 + 305 -209.546942 0.123E-03 0.455744 0.131E-02 0.007443 0.120E-04 3561.5743 + 306 -209.546936 0.123E-03 0.455682 0.130E-02 0.007442 0.120E-04 3566.9274 + 307 -209.546938 0.122E-03 0.455701 0.130E-02 0.007442 0.120E-04 3575.0115 + 308 -209.546943 0.122E-03 0.455734 0.129E-02 0.007443 0.119E-04 3580.8513 + 310 -209.546955 0.122E-03 0.455870 0.129E-02 0.007444 0.119E-04 3588.2612 + 311 -209.546949 0.121E-03 0.455805 0.129E-02 0.007443 0.119E-04 3595.8292 + 312 -209.546944 0.121E-03 0.455745 0.128E-02 0.007443 0.118E-04 3598.8753 + 313 -209.546932 0.121E-03 0.455624 0.129E-02 0.007442 0.118E-04 3603.0499 + 314 -209.546931 0.121E-03 0.455611 0.128E-02 0.007442 0.118E-04 3605.7721 + 316 -209.546937 0.119E-03 0.455730 0.127E-02 0.007442 0.116E-04 3612.6084 + 317 -209.546937 0.119E-03 0.455746 0.126E-02 0.007441 0.116E-04 3618.2580 + 319 -209.546938 0.118E-03 0.455763 0.126E-02 0.007442 0.115E-04 3621.9530 + 320 -209.546933 0.118E-03 0.455708 0.125E-02 0.007441 0.115E-04 3627.4901 + 322 -209.546937 0.117E-03 0.455766 0.125E-02 0.007441 0.115E-04 3635.9020 + 323 -209.546935 0.117E-03 0.455749 0.124E-02 0.007441 0.114E-04 3639.5775 + 325 -209.546924 0.117E-03 0.455615 0.124E-02 0.007440 0.114E-04 3642.0033 + 327 -209.546912 0.116E-03 0.455496 0.124E-02 0.007439 0.114E-04 3644.2543 + 328 -209.546916 0.116E-03 0.455552 0.124E-02 0.007439 0.113E-04 3651.7446 + 329 -209.546922 0.116E-03 0.455620 0.123E-02 0.007440 0.113E-04 3657.1538 + 330 -209.546925 0.116E-03 0.455660 0.123E-02 0.007440 0.113E-04 3661.4565 + 331 -209.546926 0.115E-03 0.455674 0.123E-02 0.007440 0.112E-04 3668.2790 + 332 -209.546921 0.115E-03 0.455624 0.122E-02 0.007439 0.112E-04 3669.4621 + 333 -209.546917 0.115E-03 0.455586 0.122E-02 0.007439 0.112E-04 3671.1766 + 335 -209.546961 0.113E-03 0.456048 0.121E-02 0.007443 0.110E-04 3675.9693 + 336 -209.546964 0.113E-03 0.456076 0.121E-02 0.007443 0.110E-04 3678.3108 + 338 -209.546965 0.113E-03 0.456074 0.120E-02 0.007444 0.109E-04 3680.2451 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.443500681783633E-003 + ------- + +.. >>>>> [ RES MEM : 4.169071 GB ] [ VIRT MEM : 15.691219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4997.589768 s ] [ CPU TIME: 634193.620552 s ] <<<<< .. + +* Number of generators 1310704 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.169071 GB ] [ VIRT MEM : 15.691219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4997.632996 s ] [ CPU TIME: 634199.152946 s ] <<<<< .. + +* Number of selectors 1310704 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9208664180327110 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.48972997 +# PT2 -0.05723505 0.00011256 +# rPT2 -0.05681217 0.00011173 +# +# E+PT2 -209.54696502 0.00011256 +# E+rPT2 -209.54654214 0.00011173 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.597272086083247E-003 + E = -209.489729972656 + Variance = 0.456074453190158 +/- 1.200784763789598E-003 + PT norm = 8.627572475374307E-002 +/- 6.345039327631368E-005 + PT2 = -5.723505217423598E-002 +/- 1.125614115534672E-004 + rPT2 = -5.681217074257998E-002 +/- 1.117297510751637E-004 + E+PT2 = -209.546965024830 +/- 1.125614115534672E-004 + E+rPT2 = -209.546542143398 +/- 1.117297510751637E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.261052767299 + Vee = 230.181742341751 + Vecp = 0.000000000000000E+000 + T = 209.314004586241 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0633 -209.58775629 + -0.0704 -209.58778227 + -0.0785 -209.58755863 + -0.0885 -209.58735700 + -0.1020 -209.58599533 + -0.1208 -209.58385774 + -0.1479 -209.58051660 + =========== =================== + +* Number of unique alpha determinants 199064 +* Number of unique beta determinants 199064 + +.. >>>>> [ RES MEM : 3.439560 GB ] [ VIRT MEM : 15.424679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5022.568651 s ] [ CPU TIME: 637329.914101 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.716892365366220 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4897299727 0.002597 0.144E-02 + 1 -209.5001397456 0.002535 0.193E-03 + 2 -209.5004061101 0.002646 0.160E-04 + 3 -209.5004486542 0.002695 0.171E-05 + 4 -209.5004576193 0.002706 0.375E-06 + 5 -209.5004600237 0.002709 0.104E-06 + 6 -209.5004606276 0.002710 0.239E-07 + 7 -209.5004607630 0.002711 0.497E-08 + 8 -209.5004607888 0.002711 0.984E-09 + 9 -209.5004607939 0.002711 0.202E-09 + 10 -209.5004607949 0.002711 0.446E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.923367 GB ] [ VIRT MEM : 18.692020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5266.225121 s ] [ CPU TIME: 668030.280825 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.188946 GB ] [ VIRT MEM : 15.168568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5266.535733 s ] [ CPU TIME: 668048.777741 s ] <<<<< .. + +* Energy of state 1 -209.5004607949361 +* S^2 of state 1 0.2710817213145824E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.957996 GB ] [ VIRT MEM : 14.932198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5280.845560 s ] [ CPU TIME: 668238.370392 s ] <<<<< .. + +* Number of generators 2621419 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.078156 GB ] [ VIRT MEM : 15.049400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5281.602788 s ] [ CPU TIME: 668327.349700 s ] <<<<< .. + +* Number of selectors 2621419 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -209.5004607949361 + +.. >>>>> [ RES MEM : 3.491138 GB ] [ VIRT MEM : 15.486923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5282.377303 s ] [ CPU TIME: 668426.469669 s ] <<<<< .. + +* Number of generators 2621419 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.491272 GB ] [ VIRT MEM : 15.486923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5282.414298 s ] [ CPU TIME: 668431.204442 s ] <<<<< .. + +* Number of selectors 2621419 +* pt2_n_tasks_max 263 +* Number of tasks 2862146 +* Number of fragmented tasks 9610 +* Number of threads for PT2 128 +* Memory (Gb) 36.95198151517659 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.549787 0.202E-02 0.396822 0.212E-01 0.006323 0.198E-03 1481.7578 + 4 -209.550305 0.151E-02 0.402789 0.159E-01 0.006379 0.154E-03 1779.8873 + 5 -209.551134 0.142E-02 0.412131 0.154E-01 0.006450 0.134E-03 2042.5708 + 6 -209.551084 0.115E-02 0.411509 0.124E-01 0.006445 0.111E-03 2306.7007 + 7 -209.551067 0.964E-03 0.411043 0.104E-01 0.006449 0.929E-04 2501.2938 + 8 -209.550575 0.975E-03 0.405840 0.105E-01 0.006401 0.934E-04 2766.5545 + 9 -209.550837 0.884E-03 0.410110 0.101E-01 0.006410 0.802E-04 2996.5878 + 10 -209.550677 0.809E-03 0.408497 0.919E-02 0.006393 0.742E-04 3046.5329 + 11 -209.550584 0.744E-03 0.406759 0.856E-02 0.006394 0.677E-04 3092.2116 + 12 -209.551013 0.813E-03 0.411201 0.909E-02 0.006434 0.739E-04 3200.8901 + 13 -209.551148 0.759E-03 0.411737 0.837E-02 0.006457 0.718E-04 3253.4649 + 14 -209.550887 0.751E-03 0.409303 0.812E-02 0.006427 0.729E-04 3414.6097 + 15 -209.551100 0.731E-03 0.411457 0.786E-02 0.006448 0.712E-04 3527.5119 + 16 -209.551121 0.684E-03 0.411960 0.734E-02 0.006447 0.670E-04 3544.6462 + 17 -209.550986 0.656E-03 0.410869 0.697E-02 0.006431 0.650E-04 3586.9266 + 18 -209.551292 0.679E-03 0.413980 0.724E-02 0.006462 0.664E-04 3665.9816 + 19 -209.551182 0.651E-03 0.412598 0.698E-02 0.006454 0.632E-04 3862.6940 + 20 -209.551024 0.638E-03 0.411082 0.679E-02 0.006438 0.621E-04 4026.5641 + 21 -209.551081 0.610E-03 0.411657 0.648E-02 0.006444 0.596E-04 4051.2395 + 22 -209.551069 0.582E-03 0.411673 0.617E-02 0.006441 0.569E-04 4100.1199 + 23 -209.551001 0.560E-03 0.410850 0.595E-02 0.006436 0.545E-04 4140.3878 + 24 -209.551125 0.551E-03 0.411662 0.578E-02 0.006454 0.550E-04 4212.1053 + 25 -209.551186 0.532E-03 0.412224 0.557E-02 0.006460 0.530E-04 4258.8040 + 26 -209.551125 0.514E-03 0.411625 0.538E-02 0.006453 0.514E-04 4286.9525 + 27 -209.551192 0.503E-03 0.412506 0.531E-02 0.006458 0.498E-04 4460.0273 + 28 -209.551257 0.492E-03 0.413267 0.521E-02 0.006464 0.486E-04 4567.4747 + 29 -209.551202 0.478E-03 0.412689 0.506E-02 0.006459 0.472E-04 4690.8520 + 30 -209.551297 0.468E-03 0.413781 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432 -209.551260 0.108E-03 0.412381 0.117E-02 0.006480 0.105E-04 10642.2632 + 433 -209.551265 0.108E-03 0.412441 0.116E-02 0.006480 0.104E-04 10643.7088 + 434 -209.551263 0.108E-03 0.412400 0.116E-02 0.006480 0.104E-04 10645.5695 + 435 -209.551267 0.108E-03 0.412428 0.116E-02 0.006481 0.104E-04 10647.6420 + 436 -209.551266 0.107E-03 0.412426 0.116E-02 0.006481 0.104E-04 10655.7213 + 437 -209.551270 0.107E-03 0.412448 0.115E-02 0.006481 0.104E-04 10661.9952 + 438 -209.551262 0.107E-03 0.412371 0.115E-02 0.006480 0.104E-04 10669.2860 + 439 -209.551255 0.107E-03 0.412295 0.115E-02 0.006480 0.104E-04 10674.9196 + 440 -209.551249 0.107E-03 0.412234 0.115E-02 0.006479 0.104E-04 10687.7394 + 441 -209.551248 0.107E-03 0.412227 0.115E-02 0.006479 0.103E-04 10695.4249 + 442 -209.551244 0.107E-03 0.412183 0.115E-02 0.006479 0.103E-04 10708.4100 + 444 -209.551237 0.107E-03 0.412113 0.115E-02 0.006478 0.103E-04 10711.8241 + 445 -209.551245 0.107E-03 0.412220 0.115E-02 0.006478 0.103E-04 10714.6062 + 446 -209.551247 0.106E-03 0.412248 0.115E-02 0.006478 0.103E-04 10725.1122 + 448 -209.551239 0.106E-03 0.412162 0.114E-02 0.006478 0.102E-04 10727.9170 + 449 -209.551240 0.106E-03 0.412169 0.114E-02 0.006478 0.102E-04 10731.2791 + 450 -209.551233 0.106E-03 0.412090 0.114E-02 0.006477 0.102E-04 10734.7093 + 451 -209.551243 0.106E-03 0.412206 0.114E-02 0.006478 0.102E-04 10740.3629 + 452 -209.551237 0.106E-03 0.412139 0.114E-02 0.006477 0.102E-04 10752.0463 + 453 -209.551232 0.106E-03 0.412084 0.114E-02 0.006477 0.102E-04 10759.5393 + 454 -209.551227 0.106E-03 0.412030 0.114E-02 0.006477 0.102E-04 10773.3660 + 455 -209.551221 0.106E-03 0.411971 0.114E-02 0.006476 0.102E-04 10779.8701 + 456 -209.551218 0.106E-03 0.411930 0.114E-02 0.006476 0.102E-04 10789.1042 + 457 -209.551226 0.106E-03 0.412036 0.114E-02 0.006476 0.102E-04 10792.9389 + 459 -209.551233 0.105E-03 0.412100 0.114E-02 0.006477 0.102E-04 10800.7105 + 461 -209.551240 0.105E-03 0.412177 0.113E-02 0.006478 0.102E-04 10803.3053 + 462 -209.551244 0.105E-03 0.412221 0.113E-02 0.006478 0.101E-04 10815.6158 + 463 -209.551243 0.105E-03 0.412204 0.113E-02 0.006478 0.101E-04 10819.7193 + 464 -209.551243 0.105E-03 0.412207 0.113E-02 0.006478 0.101E-04 10824.8083 + 466 -209.551245 0.105E-03 0.412227 0.113E-02 0.006478 0.101E-04 10826.4664 + 467 -209.551239 0.105E-03 0.412161 0.113E-02 0.006478 0.101E-04 10838.3058 + 469 -209.551235 0.105E-03 0.412125 0.113E-02 0.006477 0.101E-04 10842.8928 + 471 -209.551237 0.104E-03 0.412135 0.113E-02 0.006478 0.101E-04 10846.1427 + 472 -209.551236 0.104E-03 0.412114 0.112E-02 0.006477 0.101E-04 10853.7854 + 473 -209.551240 0.104E-03 0.412156 0.112E-02 0.006478 0.101E-04 10863.5198 + 474 -209.551242 0.104E-03 0.412177 0.112E-02 0.006478 0.100E-04 10876.3828 + 475 -209.551238 0.104E-03 0.412130 0.112E-02 0.006478 0.100E-04 10881.6688 + 477 -209.551231 0.103E-03 0.412057 0.111E-02 0.006477 0.999E-05 10884.9903 + 478 -209.551231 0.103E-03 0.412046 0.111E-02 0.006477 0.997E-05 10889.0196 + 479 -209.551232 0.103E-03 0.412056 0.111E-02 0.006477 0.995E-05 10893.6985 + 480 -209.551243 0.103E-03 0.412164 0.111E-02 0.006478 0.999E-05 10903.5522 + 481 -209.551244 0.103E-03 0.412185 0.111E-02 0.006478 0.997E-05 10909.3182 + 482 -209.551238 0.103E-03 0.412125 0.111E-02 0.006478 0.997E-05 10916.6751 + 483 -209.551243 0.103E-03 0.412192 0.111E-02 0.006478 0.996E-05 10922.9652 + 484 -209.551242 0.103E-03 0.412172 0.111E-02 0.006478 0.994E-05 10929.6155 + 485 -209.551250 0.103E-03 0.412256 0.111E-02 0.006479 0.995E-05 10937.0029 + 486 -209.551250 0.103E-03 0.412272 0.111E-02 0.006479 0.993E-05 10941.5821 + 487 -209.551249 0.103E-03 0.412258 0.110E-02 0.006479 0.991E-05 10950.1816 + 488 -209.551245 0.102E-03 0.412221 0.110E-02 0.006478 0.986E-05 10953.8217 + 489 -209.551247 0.102E-03 0.412246 0.110E-02 0.006478 0.985E-05 10966.6388 + 490 -209.551247 0.102E-03 0.412243 0.110E-02 0.006478 0.983E-05 10972.3274 + 491 -209.551247 0.102E-03 0.412248 0.109E-02 0.006478 0.981E-05 10979.9956 + 492 -209.551245 0.101E-03 0.412220 0.109E-02 0.006478 0.979E-05 10986.9022 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.478206462970018E-003 + ------- + +.. >>>>> [ RES MEM : 4.738026 GB ] [ VIRT MEM : 16.338184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16279.540795 s ] [ CPU TIME: 2071643.772594 s ] <<<<< .. + +* Number of generators 2621419 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.719391 GB ] [ VIRT MEM : 16.318649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16279.601847 s ] [ CPU TIME: 2071651.584273 s ] <<<<< .. + +* Number of selectors 2621419 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9301443950751207 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.50046079 +# PT2 -0.05078378 0.00010138 +# rPT2 -0.05045691 0.00010073 +# +# E+PT2 -209.55124458 0.00010138 +# E+rPT2 -209.55091771 0.00010073 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.710817213145824E-003 + E = -209.500460794936 + Variance = 0.412219613303621 +/- 1.092644085413751E-003 + PT norm = 8.048730622259648E-002 +/- 6.079954908654475E-005 + PT2 = -5.078378443320239E-002 +/- 1.013775181854162E-004 + rPT2 = -5.045691412600975E-002 +/- 1.007250008340305E-004 + E+PT2 = -209.551244579369 +/- 1.013775181854162E-004 + E+rPT2 = -209.550917709062 +/- 1.007250008340305E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.274278232926 + Vee = 230.160229666298 + Vecp = 0.000000000000000E+000 + T = 209.338011905040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0568 -209.58565707 + -0.0633 -209.58664506 + -0.0704 -209.58708185 + -0.0785 -209.58716832 + -0.0885 -209.58714391 + -0.1020 -209.58617621 + -0.1208 -209.58441451 + =========== =================== + +* Number of unique alpha determinants 329419 +* Number of unique beta determinants 329416 + +.. >>>>> [ RES MEM : 4.906143 GB ] [ VIRT MEM : 17.365898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16358.505275 s ] [ CPU TIME: 2081374.779461 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.072992160916328 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5004607949 0.002711 0.136E-02 + 1 -209.5105340225 0.002575 0.181E-03 + 2 -209.5107934680 0.002686 0.148E-04 + 3 -209.5108327905 0.002731 0.155E-05 + 4 -209.5108408478 0.002741 0.343E-06 + 5 -209.5108430649 0.002743 0.100E-06 + 6 -209.5108436721 0.002745 0.249E-07 + 7 -209.5108438212 0.002746 0.574E-08 + 8 -209.5108438525 0.002746 0.124E-08 + 9 -209.5108438591 0.002746 0.273E-09 + 10 -209.5108438605 0.002746 0.633E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.654678 GB ] [ VIRT MEM : 24.711613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17128.264053 s ] [ CPU TIME: 2177044.061286 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.185883 GB ] [ VIRT MEM : 17.664722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17128.796049 s ] [ CPU TIME: 2177056.607355 s ] <<<<< .. + +* Energy of state 1 -209.5108438605328 +* S^2 of state 1 0.2746212859241683E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.740658 GB ] [ VIRT MEM : 17.192024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17159.161868 s ] [ CPU TIME: 2177356.778209 s ] <<<<< .. + +* Number of generators 5242853 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.805115 GB ] [ VIRT MEM : 16.855618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17160.701690 s ] [ CPU TIME: 2177497.435552 s ] <<<<< .. + +* Number of selectors 5242853 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -209.5108438605328 + +.. >>>>> [ RES MEM : 5.511215 GB ] [ VIRT MEM : 17.605625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17162.397704 s ] [ CPU TIME: 2177708.686767 s ] <<<<< .. + +* Number of generators 5242853 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.550240 GB ] [ VIRT MEM : 17.644691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17162.472144 s ] [ CPU TIME: 2177713.169952 s ] <<<<< .. + +* Number of selectors 5242853 +* pt2_n_tasks_max 525 +* Number of tasks 5656470 +* Number of fragmented tasks 10163 +* Number of threads for PT2 128 +* Memory (Gb) 37.25519636761397 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.554643 0.321E-02 0.359025 0.348E-01 0.005531 0.307E-03 3886.7383 + 4 -209.554374 0.216E-02 0.356952 0.235E-01 0.005494 0.205E-03 4719.7294 + 5 -209.554475 0.163E-02 0.358106 0.178E-01 0.005502 0.155E-03 5439.5920 + 6 -209.554562 0.132E-02 0.360111 0.145E-01 0.005497 0.125E-03 6182.1552 + 7 -209.554610 0.110E-02 0.361795 0.122E-01 0.005489 0.105E-03 6661.6135 + 8 -209.555146 0.109E-02 0.368163 0.124E-01 0.005530 0.978E-04 7411.0274 + 9 -209.554763 0.104E-02 0.363801 0.118E-01 0.005495 0.952E-04 8100.2896 + 10 -209.555001 0.956E-03 0.366425 0.108E-01 0.005514 0.867E-04 8186.4131 + 11 -209.554740 0.911E-03 0.363653 0.102E-01 0.005489 0.834E-04 8304.3808 + 12 -209.554545 0.854E-03 0.361972 0.945E-02 0.005465 0.802E-04 8754.5220 + 13 -209.554250 0.830E-03 0.358873 0.914E-02 0.005439 0.779E-04 8885.3581 + 14 -209.554097 0.783E-03 0.357289 0.860E-02 0.005423 0.737E-04 9242.0308 + 15 -209.554069 0.729E-03 0.356382 0.805E-02 0.005428 0.686E-04 9594.0324 + 16 -209.554209 0.682E-03 0.357597 0.755E-02 0.005444 0.635E-04 9674.9550 + 17 -209.554249 0.641E-03 0.357980 0.710E-02 0.005447 0.597E-04 9797.3407 + 18 -209.554152 0.612E-03 0.357070 0.675E-02 0.005436 0.571E-04 9993.4040 + 19 -209.554201 0.582E-03 0.357964 0.645E-02 0.005437 0.543E-04 10514.8070 + 20 -209.554520 0.640E-03 0.362106 0.742E-02 0.005460 0.564E-04 11013.7221 + 21 -209.554578 0.611E-03 0.362917 0.710E-02 0.005464 0.538E-04 11082.4218 + 22 -209.554681 0.593E-03 0.363911 0.688E-02 0.005476 0.524E-04 11232.6552 + 23 -209.554792 0.578E-03 0.365350 0.673E-02 0.005483 0.507E-04 11338.3417 + 24 -209.554732 0.556E-03 0.364393 0.651E-02 0.005481 0.486E-04 11583.5132 + 25 -209.555009 0.602E-03 0.366757 0.669E-02 0.005514 0.567E-04 11688.0794 + 26 -209.555118 0.588E-03 0.368216 0.659E-02 0.005521 0.550E-04 11775.6437 + 27 -209.555119 0.567E-03 0.368203 0.635E-02 0.005522 0.532E-04 12220.7160 + 28 -209.555075 0.548E-03 0.367452 0.617E-02 0.005522 0.512E-04 12579.8052 + 29 -209.555020 0.535E-03 0.367246 0.595E-02 0.005513 0.509E-04 12896.6196 + 30 -209.555035 0.517E-03 0.367234 0.575E-02 0.005517 0.494E-04 13194.6967 + 31 -209.554938 0.510E-03 0.366403 0.562E-02 0.005506 0.491E-04 13300.2527 + 32 -209.554902 0.491E-03 0.365933 0.540E-02 0.005504 0.476E-04 13546.9503 + 33 -209.554981 0.482E-03 0.366653 0.528E-02 0.005513 0.470E-04 13646.8962 + 34 -209.554893 0.476E-03 0.365587 0.524E-02 0.005506 0.460E-04 13973.7903 + 35 -209.554780 0.473E-03 0.364278 0.521E-02 0.005497 0.459E-04 14079.7740 + 36 -209.554720 0.464E-03 0.363521 0.512E-02 0.005493 0.448E-04 14198.2803 + 37 -209.554605 0.468E-03 0.362301 0.513E-02 0.005482 0.456E-04 14292.3544 + 38 -209.554587 0.456E-03 0.362151 0.499E-02 0.005480 0.445E-04 14369.2565 + 39 -209.554621 0.445E-03 0.362478 0.487E-02 0.005483 0.434E-04 14480.3692 + 40 -209.554618 0.431E-03 0.362417 0.471E-02 0.005483 0.420E-04 14585.0080 + 41 -209.554691 0.427E-03 0.363079 0.465E-02 0.005491 0.418E-04 14809.8545 + 42 -209.554754 0.421E-03 0.363848 0.460E-02 0.005495 0.410E-04 15016.8270 + 43 -209.554770 0.409E-03 0.363982 0.449E-02 0.005497 0.394E-04 15288.9065 + 44 -209.554723 0.403E-03 0.363578 0.441E-02 0.005491 0.389E-04 15354.1866 + 45 -209.554796 0.400E-03 0.364287 0.436E-02 0.005499 0.390E-04 15452.0951 + 46 -209.554835 0.394E-03 0.364737 0.428E-02 0.005502 0.383E-04 15502.4331 + 47 -209.554825 0.385E-03 0.364471 0.420E-02 0.005503 0.374E-04 15707.0840 + 48 -209.554864 0.377E-03 0.364743 0.411E-02 0.005508 0.367E-04 15803.3572 + 49 -209.554978 0.387E-03 0.366057 0.423E-02 0.005519 0.374E-04 15895.5302 + 50 -209.555011 0.375E-03 0.366287 0.410E-02 0.005524 0.364E-04 16026.0567 + 51 -209.555054 0.370E-03 0.366761 0.405E-02 0.005528 0.359E-04 16130.3680 + 52 -209.555056 0.362E-03 0.366711 0.397E-02 0.005528 0.352E-04 16228.9614 + 53 -209.555007 0.358E-03 0.366107 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32156.5381 + 666 -209.555267 0.990E-04 0.368248 0.107E-02 0.005555 0.946E-05 32184.7751 + 669 -209.555258 0.988E-04 0.368153 0.107E-02 0.005554 0.944E-05 32213.1500 + 671 -209.555255 0.985E-04 0.368127 0.107E-02 0.005554 0.942E-05 32215.7869 + 672 -209.555254 0.984E-04 0.368117 0.107E-02 0.005554 0.940E-05 32238.6793 + 673 -209.555254 0.982E-04 0.368121 0.107E-02 0.005554 0.939E-05 32241.1416 + 674 -209.555251 0.981E-04 0.368085 0.107E-02 0.005553 0.938E-05 32250.2369 + 675 -209.555257 0.982E-04 0.368161 0.107E-02 0.005554 0.939E-05 32268.2411 + 677 -209.555239 0.973E-04 0.367909 0.105E-02 0.005553 0.932E-05 32272.7014 + 678 -209.555245 0.974E-04 0.367982 0.105E-02 0.005553 0.932E-05 32287.1087 + 679 -209.555245 0.972E-04 0.367977 0.105E-02 0.005553 0.931E-05 32307.5721 + 680 -209.555249 0.972E-04 0.368013 0.105E-02 0.005553 0.930E-05 32317.7757 + 681 -209.555248 0.970E-04 0.368001 0.105E-02 0.005553 0.929E-05 32320.6506 + 682 -209.555245 0.969E-04 0.367979 0.105E-02 0.005553 0.928E-05 32344.2120 + 683 -209.555243 0.968E-04 0.367954 0.105E-02 0.005553 0.927E-05 32354.8221 + 684 -209.555242 0.967E-04 0.367939 0.105E-02 0.005553 0.925E-05 32378.8429 + 685 -209.555246 0.966E-04 0.367984 0.105E-02 0.005553 0.925E-05 32396.3743 + 686 -209.555246 0.965E-04 0.367987 0.104E-02 0.005553 0.924E-05 32403.9542 + 687 -209.555246 0.963E-04 0.367976 0.104E-02 0.005553 0.922E-05 32413.6274 + 688 -209.555247 0.962E-04 0.367996 0.104E-02 0.005553 0.921E-05 32421.4512 + 690 -209.555248 0.960E-04 0.368004 0.104E-02 0.005553 0.919E-05 32425.5363 + 691 -209.555247 0.958E-04 0.368002 0.104E-02 0.005553 0.917E-05 32428.7021 + 692 -209.555248 0.957E-04 0.368006 0.104E-02 0.005553 0.916E-05 32430.9719 + 693 -209.555250 0.956E-04 0.368036 0.104E-02 0.005553 0.915E-05 32447.8286 + 694 -209.555258 0.958E-04 0.368116 0.104E-02 0.005554 0.918E-05 32459.8043 + 695 -209.555256 0.957E-04 0.368089 0.104E-02 0.005554 0.917E-05 32471.9039 + 698 -209.555249 0.953E-04 0.368013 0.103E-02 0.005554 0.913E-05 32480.1400 + 699 -209.555250 0.952E-04 0.368027 0.103E-02 0.005554 0.912E-05 32484.5137 + 700 -209.555258 0.954E-04 0.368101 0.103E-02 0.005554 0.914E-05 32498.1157 + 701 -209.555259 0.952E-04 0.368117 0.103E-02 0.005554 0.913E-05 32505.3174 + 702 -209.555253 0.952E-04 0.368061 0.103E-02 0.005554 0.913E-05 32510.6271 + 703 -209.555252 0.951E-04 0.368047 0.103E-02 0.005554 0.912E-05 32526.4399 + 706 -209.555266 0.951E-04 0.368200 0.103E-02 0.005555 0.912E-05 32532.3501 + 707 -209.555266 0.950E-04 0.368198 0.103E-02 0.005555 0.910E-05 32555.4406 + 709 -209.555267 0.948E-04 0.368202 0.103E-02 0.005555 0.909E-05 32569.1892 + 710 -209.555265 0.947E-04 0.368180 0.102E-02 0.005555 0.908E-05 32590.1101 + 711 -209.555268 0.947E-04 0.368212 0.102E-02 0.005555 0.908E-05 32606.4031 + 713 -209.555268 0.944E-04 0.368216 0.102E-02 0.005555 0.906E-05 32632.2072 + 715 -209.555279 0.946E-04 0.368331 0.102E-02 0.005556 0.908E-05 32645.6497 + 716 -209.555278 0.945E-04 0.368316 0.102E-02 0.005556 0.906E-05 32658.9851 + 718 -209.555270 0.943E-04 0.368235 0.102E-02 0.005556 0.905E-05 32684.4654 + 719 -209.555272 0.942E-04 0.368262 0.102E-02 0.005556 0.904E-05 32707.9967 + 720 -209.555273 0.941E-04 0.368275 0.102E-02 0.005556 0.903E-05 32712.9077 + 721 -209.555273 0.940E-04 0.368275 0.102E-02 0.005556 0.902E-05 32716.2062 + 722 -209.555270 0.939E-04 0.368251 0.101E-02 0.005555 0.901E-05 32733.1787 + 724 -209.555275 0.939E-04 0.368292 0.101E-02 0.005556 0.902E-05 32738.1330 + 725 -209.555273 0.938E-04 0.368268 0.101E-02 0.005556 0.901E-05 32747.4317 + 726 -209.555272 0.937E-04 0.368256 0.101E-02 0.005556 0.899E-05 32758.9449 + 728 -209.555278 0.934E-04 0.368328 0.101E-02 0.005556 0.897E-05 32764.0271 + 729 -209.555280 0.933E-04 0.368350 0.101E-02 0.005557 0.897E-05 32765.7668 + 730 -209.555281 0.932E-04 0.368359 0.101E-02 0.005557 0.895E-05 32770.7616 + 731 -209.555286 0.932E-04 0.368417 0.101E-02 0.005557 0.895E-05 32784.0508 + 734 -209.555282 0.931E-04 0.368368 0.101E-02 0.005557 0.894E-05 32793.8257 + 735 -209.555283 0.929E-04 0.368384 0.100E-02 0.005557 0.893E-05 32819.0756 + 737 -209.555287 0.930E-04 0.368424 0.100E-02 0.005557 0.893E-05 32824.8559 + 738 -209.555286 0.928E-04 0.368419 0.100E-02 0.005557 0.892E-05 32836.1761 + 740 -209.555281 0.927E-04 0.368361 0.100E-02 0.005557 0.890E-05 32846.5758 + 741 -209.555275 0.928E-04 0.368293 0.100E-02 0.005556 0.891E-05 32869.2886 + 742 -209.555272 0.927E-04 0.368261 0.100E-02 0.005556 0.890E-05 32875.6795 + 743 -209.555273 0.925E-04 0.368267 0.999E-03 0.005556 0.889E-05 32887.7046 + 744 -209.555273 0.924E-04 0.368269 0.998E-03 0.005556 0.888E-05 32893.7909 + 745 -209.555277 0.924E-04 0.368305 0.997E-03 0.005556 0.887E-05 32900.3001 + 746 -209.555275 0.923E-04 0.368294 0.996E-03 0.005556 0.886E-05 32923.2421 + 747 -209.555270 0.923E-04 0.368239 0.996E-03 0.005556 0.887E-05 32946.2328 + 748 -209.555272 0.922E-04 0.368265 0.995E-03 0.005556 0.886E-05 32964.3757 + 751 -209.555268 0.922E-04 0.368232 0.996E-03 0.005555 0.886E-05 32969.5044 + 752 -209.555267 0.921E-04 0.368225 0.995E-03 0.005555 0.884E-05 32975.0880 + 753 -209.555272 0.921E-04 0.368271 0.995E-03 0.005556 0.885E-05 32977.1140 + 754 -209.555273 0.920E-04 0.368290 0.994E-03 0.005556 0.884E-05 32990.0258 + 756 -209.555272 0.918E-04 0.368273 0.992E-03 0.005556 0.882E-05 32993.9812 + 757 -209.555270 0.917E-04 0.368249 0.991E-03 0.005555 0.881E-05 33006.4719 + 758 -209.555270 0.916E-04 0.368244 0.989E-03 0.005555 0.880E-05 33016.9705 + 760 -209.555269 0.914E-04 0.368221 0.987E-03 0.005555 0.878E-05 33034.9906 + 761 -209.555268 0.913E-04 0.368208 0.986E-03 0.005555 0.877E-05 33043.0329 + 762 -209.555265 0.912E-04 0.368173 0.985E-03 0.005555 0.876E-05 33049.2707 + 763 -209.555263 0.911E-04 0.368146 0.984E-03 0.005555 0.875E-05 33052.5815 + 764 -209.555260 0.910E-04 0.368119 0.983E-03 0.005555 0.874E-05 33067.7392 + 766 -209.555255 0.909E-04 0.368064 0.982E-03 0.005554 0.873E-05 33071.8515 + 767 -209.555260 0.908E-04 0.368110 0.981E-03 0.005555 0.873E-05 33078.8175 + 768 -209.555255 0.908E-04 0.368062 0.981E-03 0.005554 0.872E-05 33093.0409 + 769 -209.555254 0.907E-04 0.368046 0.980E-03 0.005554 0.871E-05 33097.8528 + 770 -209.555250 0.907E-04 0.368003 0.980E-03 0.005554 0.871E-05 33119.7425 + 772 -209.555253 0.906E-04 0.368047 0.979E-03 0.005554 0.869E-05 33136.5034 + 773 -209.555248 0.906E-04 0.367990 0.979E-03 0.005553 0.870E-05 33143.4705 + 774 -209.555243 0.906E-04 0.367945 0.979E-03 0.005553 0.869E-05 33146.4722 + 775 -209.555249 0.906E-04 0.368012 0.980E-03 0.005554 0.870E-05 33169.2230 + 776 -209.555249 0.905E-04 0.368009 0.979E-03 0.005554 0.869E-05 33174.0993 + 777 -209.555246 0.905E-04 0.367981 0.978E-03 0.005553 0.868E-05 33177.1918 + 778 -209.555251 0.905E-04 0.368035 0.978E-03 0.005554 0.868E-05 33182.4830 + 779 -209.555249 0.904E-04 0.368015 0.977E-03 0.005554 0.868E-05 33196.1572 + 781 -209.555250 0.902E-04 0.368025 0.975E-03 0.005554 0.865E-05 33203.5301 + 782 -209.555245 0.902E-04 0.367971 0.975E-03 0.005553 0.866E-05 33208.7357 + 783 -209.555242 0.901E-04 0.367944 0.974E-03 0.005553 0.865E-05 33221.1192 + 785 -209.555238 0.900E-04 0.367889 0.973E-03 0.005553 0.863E-05 33223.2522 + 786 -209.555238 0.899E-04 0.367893 0.972E-03 0.005553 0.862E-05 33237.1887 + 787 -209.555244 0.899E-04 0.367963 0.973E-03 0.005553 0.862E-05 33247.8456 + 789 -209.555248 0.899E-04 0.367990 0.972E-03 0.005553 0.862E-05 33253.5179 + 790 -209.555243 0.899E-04 0.367936 0.972E-03 0.005553 0.862E-05 33259.6692 + 791 -209.555238 0.899E-04 0.367883 0.973E-03 0.005553 0.862E-05 33272.3506 + 794 -209.555234 0.893E-04 0.367842 0.966E-03 0.005552 0.856E-05 33281.1318 + 795 -209.555234 0.891E-04 0.367839 0.965E-03 0.005552 0.855E-05 33288.6693 + 796 -209.555236 0.891E-04 0.367862 0.964E-03 0.005553 0.854E-05 33298.5028 + 797 -209.555238 0.890E-04 0.367880 0.963E-03 0.005553 0.853E-05 33305.3361 + 798 -209.555237 0.889E-04 0.367867 0.962E-03 0.005553 0.852E-05 33308.9614 + 799 -209.555242 0.889E-04 0.367922 0.962E-03 0.005553 0.853E-05 33328.8355 + 800 -209.555242 0.888E-04 0.367916 0.961E-03 0.005553 0.852E-05 33350.0671 + 801 -209.555241 0.887E-04 0.367906 0.960E-03 0.005553 0.851E-05 33357.0511 + 802 -209.555241 0.886E-04 0.367907 0.959E-03 0.005553 0.850E-05 33366.1378 + 803 -209.555239 0.885E-04 0.367882 0.958E-03 0.005553 0.849E-05 33369.8081 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.552851807983311E-003 + ------- + +.. >>>>> [ RES MEM : 8.281872 GB ] [ VIRT MEM : 20.163246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50552.340800 s ] [ CPU TIME: 6431337.504390 s ] <<<<< .. + +* Number of generators 5242853 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.283283 GB ] [ VIRT MEM : 20.163246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50552.447906 s ] [ CPU TIME: 6431338.241993 s ] <<<<< .. + +* Number of selectors 5242853 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9392193204335226 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.51084386 +# PT2 -0.04439497 0.00008852 +# rPT2 -0.04414981 0.00008803 +# +# E+PT2 -209.55523883 0.00008852 +# E+rPT2 -209.55499367 0.00008803 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.746212859241683E-003 + E = -209.510843860533 + Variance = 0.367881988750317 +/- 9.578547009303959E-004 + PT norm = 7.451745975261979E-002 +/- 5.699228648188129E-005 + PT2 = -4.439496507953845E-002 +/- 8.852316447980162E-005 + rPT2 = -4.414980773980835E-002 +/- 8.803432293055212E-005 + E+PT2 = -209.555238825612 +/- 8.852316447980162E-005 + E+rPT2 = -209.554993668273 +/- 8.803432293055212E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.286972534344 + Vee = 230.139137635956 + Vecp = 0.000000000000000E+000 + T = 209.361415171203 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0505 -209.58352542 + -0.0568 -209.58450749 + -0.0633 -209.58547262 + -0.0704 -209.58610214 + -0.0785 -209.58642860 + -0.0885 -209.58660149 + -0.1020 -209.58599755 + =========== =================== + +* Number of unique alpha determinants 554120 +* Number of unique beta determinants 554066 + +.. >>>>> [ RES MEM : 7.419407 GB ] [ VIRT MEM : 20.478783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50970.093295 s ] [ CPU TIME: 6477773.067050 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.59618288651109 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5108438605 0.002746 0.127E-02 + 1 -209.5205081916 0.002528 0.167E-03 + 2 -209.5207599796 0.002636 0.144E-04 + 3 -209.5207973680 0.002678 0.149E-05 + 4 -209.5208050290 0.002686 0.325E-06 + 5 -209.5208071387 0.002685 0.100E-06 + 6 -209.5208077660 0.002687 0.286E-07 + 7 -209.5208079421 0.002688 0.731E-08 + 8 -209.5208079841 0.002688 0.175E-08 + 9 -209.5208079937 0.002688 0.435E-09 + 10 -209.5208079960 0.002688 0.118E-09 + 11 -209.5208079967 0.002688 0.338E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.764500 GB ] [ VIRT MEM : 34.486603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55355.724633 s ] [ CPU TIME: 6982298.198261 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.280067 GB ] [ VIRT MEM : 20.306896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55356.824890 s ] [ CPU TIME: 6982307.606061 s ] <<<<< .. + +* Energy of state 1 -209.5208079967024 +* S^2 of state 1 0.2688075709590477E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.270454 GB ] [ VIRT MEM : 20.306896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55422.857908 s ] [ CPU TIME: 6982875.107098 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.683186 GB ] [ VIRT MEM : 18.646217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55426.324154 s ] [ CPU TIME: 6983095.389097 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5208079967024 + +.. >>>>> [ RES MEM : 8.260033 GB ] [ VIRT MEM : 20.335678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55431.195599 s ] [ CPU TIME: 6983599.703701 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.260033 GB ] [ VIRT MEM : 20.335678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55431.419288 s ] [ CPU TIME: 6983599.927216 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 638 +* Number of tasks 10972618 +* Number of fragmented tasks 10530 +* Number of threads for PT2 128 +* Memory (Gb) 37.83436991140246 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.560906 0.971E-03 0.340041 0.722E-02 0.004897 0.121E-03 7754.6165 + 4 -209.560193 0.100E-02 0.332881 0.915E-02 0.004819 0.115E-03 9431.6909 + 5 -209.559230 0.128E-02 0.323284 0.124E-01 0.004723 0.134E-03 10827.8973 + 6 -209.559133 0.104E-02 0.322045 0.101E-01 0.004719 0.108E-03 12236.8699 + 7 -209.559041 0.865E-03 0.321944 0.839E-02 0.004704 0.905E-04 13222.1341 + 8 -209.559394 0.830E-03 0.327032 0.895E-02 0.004730 0.823E-04 14625.1069 + 9 -209.559313 0.735E-03 0.326096 0.791E-02 0.004722 0.735E-04 15940.9227 + 10 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0.325856 0.867E-03 0.004711 0.776E-05 72046.1586 + 1169 -209.559268 0.805E-04 0.325901 0.867E-03 0.004712 0.776E-05 72056.0218 + 1170 -209.559265 0.805E-04 0.325871 0.866E-03 0.004712 0.776E-05 72059.2361 + 1171 -209.559264 0.804E-04 0.325852 0.866E-03 0.004711 0.775E-05 72093.2092 + 1173 -209.559267 0.803E-04 0.325875 0.865E-03 0.004712 0.774E-05 72096.2594 + 1174 -209.559266 0.803E-04 0.325868 0.864E-03 0.004712 0.774E-05 72101.9527 + 1175 -209.559267 0.802E-04 0.325882 0.864E-03 0.004712 0.773E-05 72119.9124 + 1176 -209.559269 0.802E-04 0.325905 0.863E-03 0.004712 0.773E-05 72139.9514 + 1178 -209.559267 0.800E-04 0.325892 0.862E-03 0.004712 0.771E-05 72149.6022 + 1179 -209.559269 0.800E-04 0.325911 0.861E-03 0.004712 0.771E-05 72164.0068 + 1180 -209.559266 0.800E-04 0.325883 0.861E-03 0.004711 0.771E-05 72187.2987 + 1183 -209.559274 0.796E-04 0.325979 0.858E-03 0.004712 0.767E-05 72192.9277 + 1184 -209.559275 0.796E-04 0.325989 0.858E-03 0.004712 0.767E-05 72203.8850 + 1185 -209.559271 0.796E-04 0.325949 0.858E-03 0.004712 0.767E-05 72212.5851 + 1186 -209.559273 0.796E-04 0.325969 0.857E-03 0.004712 0.766E-05 72233.6647 + 1188 -209.559271 0.796E-04 0.325949 0.857E-03 0.004712 0.766E-05 72257.5437 + 1189 -209.559271 0.795E-04 0.325951 0.857E-03 0.004712 0.766E-05 72276.3046 + 1190 -209.559272 0.794E-04 0.325965 0.856E-03 0.004712 0.765E-05 72285.6418 + 1191 -209.559272 0.794E-04 0.325957 0.855E-03 0.004712 0.765E-05 72293.3029 + 1192 -209.559271 0.793E-04 0.325947 0.855E-03 0.004712 0.764E-05 72323.8672 + 1193 -209.559269 0.793E-04 0.325926 0.854E-03 0.004712 0.764E-05 72339.3132 + 1194 -209.559266 0.793E-04 0.325885 0.854E-03 0.004711 0.763E-05 72351.9758 + 1195 -209.559267 0.792E-04 0.325904 0.854E-03 0.004711 0.763E-05 72368.4326 + 1196 -209.559268 0.792E-04 0.325918 0.853E-03 0.004712 0.762E-05 72373.7771 + 1197 -209.559269 0.791E-04 0.325923 0.853E-03 0.004712 0.762E-05 72383.5958 + 1198 -209.559268 0.790E-04 0.325913 0.852E-03 0.004712 0.761E-05 72389.7390 + 1199 -209.559268 0.790E-04 0.325916 0.851E-03 0.004712 0.761E-05 72415.3220 + 1200 -209.559268 0.789E-04 0.325904 0.851E-03 0.004712 0.760E-05 72424.6002 + 1201 -209.559266 0.789E-04 0.325883 0.850E-03 0.004711 0.760E-05 72431.7048 + 1202 -209.559265 0.788E-04 0.325869 0.850E-03 0.004711 0.759E-05 72438.7071 + 1203 -209.559262 0.788E-04 0.325835 0.850E-03 0.004711 0.759E-05 72460.9764 + 1204 -209.559265 0.788E-04 0.325864 0.849E-03 0.004711 0.759E-05 72461.9813 + 1205 -209.559265 0.787E-04 0.325868 0.849E-03 0.004711 0.758E-05 72474.7662 + 1206 -209.559260 0.788E-04 0.325813 0.850E-03 0.004711 0.759E-05 72508.7368 + 1207 -209.559259 0.788E-04 0.325805 0.849E-03 0.004711 0.759E-05 72521.8194 + 1208 -209.559258 0.787E-04 0.325799 0.848E-03 0.004711 0.758E-05 72529.7182 + 1209 -209.559259 0.787E-04 0.325817 0.848E-03 0.004711 0.757E-05 72557.0761 + 1212 -209.559258 0.785E-04 0.325805 0.846E-03 0.004711 0.756E-05 72559.2345 + 1213 -209.559258 0.784E-04 0.325814 0.845E-03 0.004711 0.755E-05 72564.8620 + 1214 -209.559257 0.784E-04 0.325799 0.845E-03 0.004711 0.755E-05 72573.6603 + 1215 -209.559260 0.784E-04 0.325832 0.845E-03 0.004711 0.755E-05 72603.5236 + 1216 -209.559259 0.783E-04 0.325819 0.844E-03 0.004711 0.754E-05 72615.1727 + 1217 -209.559259 0.782E-04 0.325822 0.843E-03 0.004711 0.754E-05 72647.5898 + 1220 -209.559260 0.781E-04 0.325835 0.842E-03 0.004711 0.752E-05 72655.7562 + 1221 -209.559262 0.780E-04 0.325856 0.841E-03 0.004711 0.752E-05 72661.0442 + 1222 -209.559260 0.780E-04 0.325836 0.841E-03 0.004711 0.751E-05 72670.4654 + 1223 -209.559260 0.779E-04 0.325832 0.840E-03 0.004711 0.751E-05 72692.4386 + 1225 -209.559261 0.778E-04 0.325837 0.839E-03 0.004711 0.750E-05 72701.7978 + 1226 -209.559266 0.779E-04 0.325883 0.839E-03 0.004711 0.751E-05 72707.7090 + 1227 -209.559265 0.779E-04 0.325874 0.839E-03 0.004711 0.750E-05 72714.3672 + 1228 -209.559264 0.778E-04 0.325865 0.838E-03 0.004711 0.750E-05 72741.4454 + 1229 -209.559262 0.778E-04 0.325845 0.838E-03 0.004711 0.749E-05 72759.4770 + 1230 -209.559261 0.777E-04 0.325834 0.837E-03 0.004711 0.749E-05 72763.5955 + 1231 -209.559260 0.776E-04 0.325820 0.836E-03 0.004711 0.748E-05 72791.4802 + 1232 -209.559256 0.777E-04 0.325780 0.837E-03 0.004710 0.749E-05 72796.9953 + 1233 -209.559254 0.776E-04 0.325761 0.836E-03 0.004710 0.748E-05 72812.0161 + 1234 -209.559258 0.777E-04 0.325801 0.837E-03 0.004711 0.749E-05 72828.1555 + 1235 -209.559258 0.776E-04 0.325799 0.836E-03 0.004711 0.748E-05 72829.1591 + 1236 -209.559258 0.776E-04 0.325797 0.835E-03 0.004711 0.748E-05 72835.5003 + 1237 -209.559261 0.775E-04 0.325819 0.835E-03 0.004711 0.748E-05 72842.8861 + 1238 -209.559258 0.775E-04 0.325787 0.835E-03 0.004711 0.747E-05 72871.4652 + 1239 -209.559255 0.775E-04 0.325760 0.835E-03 0.004710 0.747E-05 72878.6690 + 1240 -209.559255 0.775E-04 0.325752 0.834E-03 0.004710 0.747E-05 72886.6025 + 1241 -209.559256 0.774E-04 0.325764 0.833E-03 0.004711 0.746E-05 72894.0709 + 1242 -209.559257 0.774E-04 0.325781 0.833E-03 0.004711 0.746E-05 72916.4379 + 1243 -209.559261 0.774E-04 0.325815 0.833E-03 0.004711 0.746E-05 72922.9516 + 1244 -209.559260 0.773E-04 0.325801 0.832E-03 0.004711 0.746E-05 72928.8169 + 1245 -209.559260 0.773E-04 0.325797 0.832E-03 0.004711 0.745E-05 72945.4426 + 1246 -209.559260 0.772E-04 0.325802 0.831E-03 0.004711 0.745E-05 72960.0661 + 1247 -209.559261 0.771E-04 0.325813 0.830E-03 0.004711 0.744E-05 72970.8349 + 1248 -209.559260 0.771E-04 0.325805 0.830E-03 0.004711 0.743E-05 72976.9341 + 1249 -209.559259 0.770E-04 0.325806 0.829E-03 0.004711 0.743E-05 72982.0443 + 1250 -209.559259 0.770E-04 0.325801 0.828E-03 0.004711 0.742E-05 73007.0135 + 1252 -209.559261 0.769E-04 0.325813 0.827E-03 0.004711 0.741E-05 73016.6190 + 1253 -209.559258 0.768E-04 0.325794 0.827E-03 0.004711 0.741E-05 73035.1848 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.710813472150205E-003 + ------- + +.. >>>>> [ RES MEM : 12.690708 GB ] [ VIRT MEM : 25.204361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128513.738251 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.690708 GB ] [ VIRT MEM : 25.204361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128513.987317 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9476083397972704 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.52080800 +# PT2 -0.03845048 0.00007683 +# rPT2 -0.03827020 0.00007647 +# +# E+PT2 -209.55925848 0.00007683 +# E+rPT2 -209.55907819 0.00007647 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.688075709590477E-003 + E = -209.520807996702 + Variance = 0.325793873717916 +/- 8.268832060769207E-004 + PT norm = 6.863536604513890E-002 +/- 5.398489613594158E-005 + PT2 = -3.845047918962708E-002 +/- 7.683015183567117E-005 + rPT2 = -3.827019543737885E-002 +/- 7.646991632363957E-005 + E+PT2 = -209.559258475892 +/- 7.683015183567117E-005 + E+rPT2 = -209.559078192140 +/- 7.646991632363957E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.298645843064 + Vee = 230.118994685824 + Vecp = 0.000000000000000E+000 + T = 209.383267293885 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0441 -209.58566422 + -0.0505 -209.58464306 + -0.0568 -209.58479705 + -0.0633 -209.58531813 + -0.0704 -209.58578085 + -0.0785 -209.58608734 + -0.0885 -209.58629214 + =========== =================== + +* Number of unique alpha determinants 944673 +* Number of unique beta determinants 944644 + +.. >>>>> [ RES MEM : 12.640415 GB ] [ VIRT MEM : 27.138718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130469.331545 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.33366981893778 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5208079967 0.002688 0.117E-02 + 1 -209.5299191480 0.002376 0.136E-03 + 2 -209.5301628220 0.002474 0.134E-04 + 3 -209.5301970150 0.002507 0.145E-05 + 4 -209.5302043903 0.002510 0.294E-06 + 5 -209.5302063181 0.002507 0.874E-07 + 6 -209.5302068610 0.002507 0.264E-07 + 7 -209.5302070245 0.002507 0.746E-08 + 8 -209.5302070691 0.002507 0.200E-08 + 9 -209.5302070804 0.002507 0.533E-09 + 10 -209.5302070834 0.002507 0.149E-09 + 11 -209.5302070842 0.002507 0.416E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.468643 GB ] [ VIRT MEM : 55.326233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150413.011118 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.499836 GB ] [ VIRT MEM : 26.966839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150415.068789 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -209.5302070842007 +* S^2 of state 1 0.2507481659994994E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.492016 GB ] [ VIRT MEM : 26.966839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150540.645980 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971459 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.609894 GB ] [ VIRT MEM : 24.326588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150547.681964 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971459 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5302070842007 + +.. >>>>> [ RES MEM : 14.905361 GB ] [ VIRT MEM : 27.771744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150557.855626 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971459 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.905361 GB ] [ VIRT MEM : 27.771744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150558.290314 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971459 +* pt2_n_tasks_max 638 +* Number of tasks 21477154 +* Number of fragmented tasks 11186 +* Number of threads for PT2 128 +* Memory (Gb) 38.97772814679891 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.565168 0.179E-02 0.310941 0.163E-01 0.004109 0.185E-03 1997.6431 + 4 -209.564215 0.159E-02 0.299485 0.166E-01 0.004027 0.153E-03 2249.6343 + 5 -209.565339 0.170E-02 0.310721 0.174E-01 0.004141 0.168E-03 2491.9478 + 6 -209.565512 0.138E-02 0.313620 0.143E-01 0.004145 0.135E-03 2716.2527 + 7 -209.564843 0.135E-02 0.306187 0.143E-01 0.004085 0.129E-03 2893.2795 + 8 -209.564975 0.117E-02 0.307127 0.123E-01 0.004104 0.113E-03 3111.6437 + 9 -209.564947 0.102E-02 0.306802 0.108E-01 0.004100 0.981E-04 3294.9724 + 10 -209.564945 0.911E-03 0.307554 0.966E-02 0.004092 0.878E-04 3347.2421 + 11 -209.565017 0.822E-03 0.308980 0.880E-02 0.004092 0.788E-04 3376.7772 + 12 -209.564886 0.760E-03 0.307266 0.820E-02 0.004081 0.727E-04 3490.8433 + 13 -209.564851 0.699E-03 0.307004 0.753E-02 0.004077 0.668E-04 3547.5055 + 14 -209.564886 0.647E-03 0.306978 0.696E-02 0.004085 0.622E-04 3675.7846 + 15 -209.564852 0.602E-03 0.305950 0.655E-02 0.004088 0.577E-04 3777.2688 + 16 -209.564849 0.562E-03 0.305942 0.612E-02 0.004088 0.538E-04 3781.6431 + 17 -209.564846 0.527E-03 0.305933 0.575E-02 0.004087 0.505E-04 3821.4020 + 18 -209.564564 0.573E-03 0.302789 0.628E-02 0.004063 0.538E-04 3933.9555 + 19 -209.564426 0.562E-03 0.301174 0.619E-02 0.004051 0.526E-04 4092.2668 + 20 -209.564633 0.573E-03 0.303325 0.626E-02 0.004072 0.544E-04 4244.2309 + 21 -209.564365 0.609E-03 0.300352 0.667E-02 0.004048 0.570E-04 4259.3401 + 22 -209.564219 0.599E-03 0.298828 0.653E-02 0.004035 0.563E-04 4310.2842 + 23 -209.564238 0.572E-03 0.299108 0.625E-02 0.004036 0.538E-04 4341.3095 + 24 -209.564214 0.548E-03 0.298687 0.599E-02 0.004035 0.514E-04 4414.6136 + 25 -209.564207 0.526E-03 0.298282 0.576E-02 0.004038 0.493E-04 4439.6090 + 26 -209.564265 0.508E-03 0.298810 0.556E-02 0.004045 0.479E-04 4453.5882 + 27 -209.564274 0.489E-03 0.299018 0.535E-02 0.004045 0.460E-04 4599.1695 + 28 -209.564184 0.479E-03 0.298130 0.523E-02 0.004035 0.455E-04 4697.4344 + 29 -209.564089 0.472E-03 0.297088 0.515E-02 0.004026 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0.286542 0.859E-03 0.003939 0.764E-05 13535.2249 + 1382 -209.563145 0.794E-04 0.286621 0.858E-03 0.003939 0.764E-05 13548.1822 + 1383 -209.563144 0.793E-04 0.286612 0.858E-03 0.003939 0.763E-05 13551.1239 + 1399 -209.563152 0.788E-04 0.286703 0.852E-03 0.003940 0.758E-05 13577.2337 + 1402 -209.563150 0.787E-04 0.286678 0.851E-03 0.003940 0.757E-05 13581.2284 + 1404 -209.563148 0.787E-04 0.286665 0.851E-03 0.003940 0.757E-05 13589.8226 + 1413 -209.563140 0.784E-04 0.286599 0.847E-03 0.003939 0.754E-05 13599.4778 + 1416 -209.563140 0.782E-04 0.286590 0.845E-03 0.003939 0.752E-05 13605.5980 + 1419 -209.563143 0.781E-04 0.286624 0.844E-03 0.003939 0.751E-05 13616.3600 + 1423 -209.563146 0.779E-04 0.286669 0.843E-03 0.003939 0.749E-05 13620.0097 + 1430 -209.563144 0.778E-04 0.286643 0.842E-03 0.003939 0.748E-05 13629.4441 + 1432 -209.563142 0.778E-04 0.286622 0.842E-03 0.003939 0.748E-05 13633.1130 + 1448 -209.563132 0.773E-04 0.286507 0.836E-03 0.003938 0.743E-05 13668.4656 + 1457 -209.563136 0.770E-04 0.286562 0.833E-03 0.003938 0.741E-05 13671.7365 + 1463 -209.563128 0.770E-04 0.286466 0.832E-03 0.003937 0.740E-05 13680.9835 + 1466 -209.563131 0.768E-04 0.286504 0.831E-03 0.003938 0.738E-05 13694.3171 + 1472 -209.563125 0.767E-04 0.286455 0.829E-03 0.003937 0.737E-05 13703.2328 + 1481 -209.563136 0.767E-04 0.286577 0.830E-03 0.003938 0.737E-05 13710.7627 + 1483 -209.563141 0.767E-04 0.286630 0.830E-03 0.003938 0.737E-05 13716.3284 + 1500 -209.563139 0.761E-04 0.286609 0.823E-03 0.003938 0.731E-05 13719.7229 + 1503 -209.563138 0.760E-04 0.286603 0.823E-03 0.003938 0.731E-05 13753.1748 + 1514 -209.563120 0.754E-04 0.286409 0.816E-03 0.003937 0.724E-05 13774.1788 + 1522 -209.563122 0.751E-04 0.286436 0.813E-03 0.003937 0.722E-05 13786.5282 + 1527 -209.563122 0.749E-04 0.286429 0.811E-03 0.003937 0.720E-05 13791.1972 + 1533 -209.563117 0.748E-04 0.286381 0.810E-03 0.003936 0.718E-05 13793.1643 + 1536 -209.563122 0.747E-04 0.286440 0.809E-03 0.003937 0.718E-05 13802.2014 + 1558 -209.563121 0.741E-04 0.286449 0.802E-03 0.003936 0.711E-05 13806.1734 + 1559 -209.563125 0.741E-04 0.286494 0.803E-03 0.003937 0.712E-05 13809.2904 + 1560 -209.563121 0.742E-04 0.286452 0.804E-03 0.003936 0.712E-05 13833.8411 + 1562 -209.563124 0.741E-04 0.286482 0.803E-03 0.003937 0.712E-05 13835.8457 + 1574 -209.563121 0.739E-04 0.286456 0.800E-03 0.003936 0.708E-05 13853.0351 + 1576 -209.563119 0.739E-04 0.286438 0.800E-03 0.003936 0.708E-05 13857.1371 + 1579 -209.563116 0.738E-04 0.286404 0.800E-03 0.003936 0.708E-05 13866.2599 + 1585 -209.563123 0.738E-04 0.286498 0.801E-03 0.003936 0.707E-05 13869.6060 + 1588 -209.563121 0.737E-04 0.286474 0.800E-03 0.003936 0.707E-05 13881.0936 + 1596 -209.563122 0.734E-04 0.286483 0.797E-03 0.003936 0.704E-05 13893.9270 + 1619 -209.563121 0.728E-04 0.286503 0.790E-03 0.003936 0.698E-05 13922.6418 + 1632 -209.563115 0.724E-04 0.286445 0.786E-03 0.003935 0.694E-05 13943.4808 + 1642 -209.563110 0.723E-04 0.286391 0.785E-03 0.003935 0.692E-05 13946.9733 + 1645 -209.563109 0.721E-04 0.286375 0.783E-03 0.003935 0.691E-05 13951.1324 + 1649 -209.563107 0.721E-04 0.286350 0.783E-03 0.003934 0.691E-05 13956.5128 + 1653 -209.563106 0.720E-04 0.286338 0.782E-03 0.003935 0.690E-05 13960.3307 + 1663 -209.563106 0.716E-04 0.286348 0.778E-03 0.003934 0.685E-05 13972.1005 + 1699 -209.563116 0.709E-04 0.286469 0.771E-03 0.003935 0.678E-05 13979.2878 + 1700 -209.563117 0.708E-04 0.286469 0.770E-03 0.003935 0.678E-05 14006.4814 + 1733 -209.563107 0.702E-04 0.286356 0.763E-03 0.003935 0.672E-05 14016.9027 + 1741 -209.563108 0.700E-04 0.286350 0.760E-03 0.003935 0.669E-05 14019.4816 + 1747 -209.563108 0.698E-04 0.286369 0.759E-03 0.003935 0.668E-05 14023.6583 + 1748 -209.563109 0.698E-04 0.286377 0.758E-03 0.003935 0.667E-05 14032.9880 + 1764 -209.563121 0.697E-04 0.286500 0.757E-03 0.003936 0.666E-05 14037.2706 + 1769 -209.563124 0.695E-04 0.286531 0.756E-03 0.003936 0.665E-05 14042.0542 + 1788 -209.563124 0.691E-04 0.286531 0.751E-03 0.003936 0.660E-05 14055.2443 + 1833 -209.563131 0.686E-04 0.286624 0.746E-03 0.003937 0.656E-05 14075.6600 + 1846 -209.563117 0.677E-04 0.286480 0.737E-03 0.003935 0.646E-05 14086.4407 + 1862 -209.563130 0.676E-04 0.286646 0.737E-03 0.003936 0.645E-05 14096.0566 + 1873 -209.563128 0.675E-04 0.286622 0.736E-03 0.003936 0.644E-05 14107.9577 + 1888 -209.563142 0.673E-04 0.286774 0.733E-03 0.003937 0.642E-05 14110.1759 + 1895 -209.563139 0.671E-04 0.286740 0.731E-03 0.003937 0.640E-05 14122.0730 + 1903 -209.563134 0.669E-04 0.286682 0.729E-03 0.003937 0.638E-05 14128.2156 + 1925 -209.563140 0.664E-04 0.286764 0.723E-03 0.003937 0.634E-05 14148.2314 + 1959 -209.563149 0.661E-04 0.286870 0.720E-03 0.003938 0.630E-05 14156.0119 + 1960 -209.563146 0.661E-04 0.286838 0.721E-03 0.003938 0.630E-05 14157.3439 + 1978 -209.563136 0.657E-04 0.286726 0.717E-03 0.003937 0.627E-05 14167.6135 + 1979 -209.563134 0.657E-04 0.286709 0.717E-03 0.003937 0.627E-05 14212.7010 + 2089 -209.563154 0.641E-04 0.286937 0.699E-03 0.003938 0.611E-05 14218.2049 + 2090 -209.563153 0.641E-04 0.286924 0.699E-03 0.003938 0.610E-05 14221.7723 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.938410707495785E-003 + ------- + +.. >>>>> [ RES MEM : 18.602245 GB ] [ VIRT MEM : 32.291813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164859.769209 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971459 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.602245 GB ] [ VIRT MEM : 32.291813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164860.244365 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971459 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9553099548560265 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.53020708 +# PT2 -0.03295023 0.00006366 +# rPT2 -0.03282097 0.00006341 +# +# E+PT2 -209.56315731 0.00006366 +# E+rPT2 -209.56302805 0.00006341 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.507481659994994E-003 + E = -209.530207084201 + Variance = 0.286999357106317 +/- 6.951134515499384E-004 + PT norm = 6.275675826152738E-002 +/- 4.827773882426389E-005 + PT2 = -3.295022853598301E-002 +/- 6.366143887244213E-005 + rPT2 = -3.282096609169712E-002 +/- 6.341169756377647E-005 + E+PT2 = -209.563157312737 +/- 6.366143887244213E-005 + E+rPT2 = -209.563028050292 +/- 6.341169756377647E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.307979366161 + Vee = 230.099126537530 + Vecp = 0.000000000000000E+000 + T = 209.403069877778 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0383 -209.58681823 + -0.0441 -209.58626884 + -0.0505 -209.58545934 + -0.0568 -209.58531805 + -0.0633 -209.58554480 + -0.0704 -209.58582576 + -0.0785 -209.58604378 + =========== =================== + +* Number of unique alpha determinants 1636546 +* Number of unique beta determinants 1636289 + +.. >>>>> [ RES MEM : 24.195045 GB ] [ VIRT MEM : 41.038445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165874.320386 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.34026555344462 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5302070842 0.002507 0.106E-02 + 1 -209.5385922558 0.002123 0.124E-03 + 2 -209.5388281447 0.002213 0.136E-04 + 3 -209.5388615629 0.002241 0.150E-05 + 4 -209.5388691351 0.002243 0.339E-06 + 5 -209.5388712377 0.002239 0.108E-06 + 6 -209.5388719350 0.002238 0.381E-07 + 7 -209.5388721686 0.002238 0.112E-07 + 8 -209.5388722362 0.002238 0.324E-08 + 9 -209.5388722549 0.002238 0.934E-09 + 10 -209.5388722602 0.002238 0.285E-09 + 11 -209.5388722618 0.002238 0.893E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 69.837444 GB ] [ VIRT MEM : 97.413460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174944.371080 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.899887 GB ] [ VIRT MEM : 40.694691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174948.291205 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -209.5388722618083 +* S^2 of state 1 0.2238233865014254E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.891438 GB ] [ VIRT MEM : 40.694691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175185.277976 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942917 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.862812 GB ] [ VIRT MEM : 35.424801 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175199.429907 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942917 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5388722618083 + +.. >>>>> [ RES MEM : 28.208973 GB ] [ VIRT MEM : 42.159184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175220.727854 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942917 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.208973 GB ] [ VIRT MEM : 42.159184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175221.640343 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942917 +* pt2_n_tasks_max 638 +* Number of tasks 42483251 +* Number of fragmented tasks 12144 +* Number of threads for PT2 128 +* Memory (Gb) 41.26444475572556 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.566379 0.950E-03 0.247798 0.975E-02 0.003192 0.844E-04 2462.4399 + 4 -209.565940 0.801E-03 0.241764 0.928E-02 0.003162 0.665E-04 3006.7774 + 5 -209.566552 0.891E-03 0.249345 0.107E-01 0.003209 0.710E-04 3491.8403 + 6 -209.566616 0.721E-03 0.250040 0.866E-02 0.003215 0.576E-04 3967.6821 + 7 -209.566669 0.604E-03 0.250800 0.728E-02 0.003218 0.479E-04 4288.7118 + 8 -209.567004 0.623E-03 0.254261 0.721E-02 0.003250 0.531E-04 4710.0693 + 9 -209.567133 0.564E-03 0.255907 0.655E-02 0.003260 0.482E-04 5121.4233 + 10 -209.566616 0.728E-03 0.250294 0.819E-02 0.003211 0.653E-04 5220.2911 + 11 -209.566478 0.672E-03 0.249204 0.748E-02 0.003196 0.612E-04 5312.7658 + 12 -209.566411 0.615E-03 0.248004 0.692E-02 0.003195 0.555E-04 5608.2084 + 13 -209.566114 0.641E-03 0.244805 0.714E-02 0.003166 0.587E-04 5650.7428 + 14 -209.565904 0.630E-03 0.242516 0.701E-02 0.003146 0.579E-04 5961.7829 + 15 -209.565834 0.590E-03 0.241913 0.654E-02 0.003138 0.545E-04 6144.1641 + 16 -209.565651 0.582E-03 0.239777 0.648E-02 0.003122 0.534E-04 6171.5771 + 17 -209.565912 0.607E-03 0.243004 0.691E-02 0.003143 0.544E-04 6231.6493 + 18 -209.565897 0.572E-03 0.242871 0.651E-02 0.003141 0.513E-04 6380.5215 + 19 -209.565750 0.561E-03 0.241218 0.638E-02 0.003128 0.502E-04 6720.4197 + 20 -209.566022 0.599E-03 0.244157 0.674E-02 0.003154 0.544E-04 7052.8308 + 21 -209.566016 0.569E-03 0.244063 0.641E-02 0.003153 0.517E-04 7093.6290 + 22 -209.566201 0.572E-03 0.246019 0.641E-02 0.003171 0.523E-04 7196.1021 + 23 -209.566234 0.548E-03 0.246573 0.614E-02 0.003172 0.500E-04 7276.9872 + 24 -209.566279 0.526E-03 0.246766 0.588E-02 0.003180 0.484E-04 7479.7792 + 25 -209.566374 0.513E-03 0.247847 0.575E-02 0.003188 0.471E-04 7541.1117 + 26 -209.566225 0.516E-03 0.246145 0.578E-02 0.003174 0.474E-04 7595.2580 + 27 -209.566059 0.525E-03 0.244328 0.586E-02 0.003159 0.484E-04 7875.6429 + 28 -209.565997 0.509E-03 0.243734 0.568E-02 0.003153 0.470E-04 8087.6245 + 29 -209.566125 0.508E-03 0.245040 0.563E-02 0.003165 0.471E-04 8316.0416 + 30 -209.566097 0.492E-03 0.244603 0.546E-02 0.003164 0.455E-04 8547.4469 + 31 -209.566111 0.476E-03 0.244927 0.529E-02 0.003164 0.440E-04 8597.8096 + 32 -209.566310 0.504E-03 0.247116 0.559E-02 0.003183 0.467E-04 8766.1422 + 33 -209.566216 0.498E-03 0.246043 0.553E-02 0.003176 0.459E-04 8889.0589 + 34 -209.566058 0.509E-03 0.244313 0.565E-02 0.003161 0.468E-04 9145.3040 + 35 -209.566075 0.494E-03 0.244347 0.548E-02 0.003164 0.455E-04 9207.8322 + 36 -209.566137 0.485E-03 0.245013 0.538E-02 0.003170 0.448E-04 9267.8012 + 37 -209.566067 0.477E-03 0.244222 0.529E-02 0.003164 0.440E-04 9364.7919 + 38 -209.566011 0.468E-03 0.243590 0.519E-02 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29167.8691 + 2847 -209.566685 0.590E-04 0.249678 0.645E-03 0.003236 0.561E-05 29173.0698 + 2861 -209.566686 0.588E-04 0.249680 0.644E-03 0.003236 0.559E-05 29186.7546 + 2872 -209.566682 0.581E-04 0.249638 0.637E-03 0.003235 0.551E-05 29206.1093 + 2890 -209.566674 0.579E-04 0.249539 0.635E-03 0.003235 0.549E-05 29239.1678 + 2917 -209.566675 0.576E-04 0.249554 0.632E-03 0.003235 0.546E-05 29266.1207 + 2920 -209.566678 0.576E-04 0.249589 0.631E-03 0.003235 0.546E-05 29273.3902 + 2927 -209.566679 0.576E-04 0.249595 0.631E-03 0.003235 0.546E-05 29278.6187 + 2958 -209.566670 0.573E-04 0.249501 0.628E-03 0.003234 0.544E-05 29298.7345 + 2985 -209.566671 0.571E-04 0.249517 0.626E-03 0.003234 0.542E-05 29329.5327 + 2991 -209.566669 0.571E-04 0.249496 0.626E-03 0.003234 0.541E-05 29331.6196 + 3004 -209.566678 0.571E-04 0.249600 0.625E-03 0.003235 0.541E-05 29344.7026 + 3023 -209.566680 0.568E-04 0.249631 0.623E-03 0.003235 0.538E-05 29386.8982 + 3056 -209.566674 0.563E-04 0.249564 0.618E-03 0.003235 0.534E-05 29406.0142 + 3057 -209.566674 0.563E-04 0.249561 0.617E-03 0.003235 0.534E-05 29411.2887 + 3082 -209.566676 0.561E-04 0.249575 0.615E-03 0.003235 0.532E-05 29438.8330 + 3088 -209.566675 0.560E-04 0.249562 0.614E-03 0.003235 0.531E-05 29444.1811 + 3108 -209.566678 0.559E-04 0.249593 0.613E-03 0.003235 0.530E-05 29455.3005 + 3110 -209.566677 0.558E-04 0.249585 0.612E-03 0.003235 0.529E-05 29457.8100 + 3138 -209.566677 0.555E-04 0.249583 0.609E-03 0.003235 0.526E-05 29495.4962 + 3139 -209.566677 0.555E-04 0.249589 0.609E-03 0.003235 0.526E-05 29590.8901 + 3274 -209.566645 0.535E-04 0.249202 0.588E-03 0.003232 0.507E-05 29601.9835 + 3294 -209.566644 0.534E-04 0.249199 0.586E-03 0.003232 0.505E-05 29603.5490 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.232176159667420E-003 + ------- + +.. >>>>> [ RES MEM : 29.164391 GB ] [ VIRT MEM : 45.147324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205105.381235 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942917 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 29.164391 GB ] [ VIRT MEM : 45.147324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205106.294688 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942917 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9624864847122507 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.53887226 +# PT2 -0.02777221 0.00005336 +# rPT2 -0.02768273 0.00005319 +# +# E+PT2 -209.56664447 0.00005336 +# E+rPT2 -209.56655500 0.00005319 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.238233865014254E-003 + E = -209.538872261808 + Variance = 0.249199082357171 +/- 5.860303648584940E-004 + PT norm = 5.685223091196528E-002 +/- 4.441200239105481E-005 + PT2 = -2.777221033883934E-002 +/- 5.335833812577015E-005 + rPT2 = -2.768273486318017E-002 +/- 5.318643021401460E-005 + E+PT2 = -209.566644472147 +/- 5.335833812577015E-005 + E+rPT2 = -209.566554996672 +/- 5.318643021401460E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.311371585280 + Vee = 230.077299945963 + Vecp = 0.000000000000000E+000 + T = 209.419623510857 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0328 -209.58555677 + -0.0383 -209.58614446 + -0.0441 -209.58608179 + -0.0505 -209.58562754 + -0.0568 -209.58549103 + -0.0633 -209.58561657 + -0.0704 -209.58581056 + =========== =================== + +* Number of unique alpha determinants 2880906 +* Number of unique beta determinants 2880906 + +.. >>>>> [ RES MEM : 46.121956 GB ] [ VIRT MEM : 67.063114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209144.717755 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.6218291036785 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5388722617 0.002238 0.921E-03 + 1 -209.5463259289 0.001820 0.100E-03 + 2 -209.5465437904 0.001896 0.125E-04 + 3 -209.5465745115 0.001918 0.156E-05 + 4 -209.5465821416 0.001918 0.377E-06 + 5 -209.5465843406 0.001914 0.114E-06 + 6 -209.5465851281 0.001913 0.475E-07 + 7 -209.5465854245 0.001913 0.153E-07 diff --git a/output/pyrrole.nofci.out b/output/pyrrole.nofci.out new file mode 100644 index 0000000..d23d0c4 --- /dev/null +++ b/output/pyrrole.nofci.out @@ -0,0 +1,6564 @@ +Master : irene4293 +Slaves : irene4299,irene4297,irene4298,irene4294,irene4300,irene4316,irene4295,irene4296,irene4301 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrrole + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 09:54:36 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrrole + + +Task server running : tcp://10.131.1.152:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000480 s ] [ CPU TIME: 0.022207 s ] <<<<< .. + +* mo_num 95 + MO map initialized: 10399080 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048881 s ] [ CPU TIME: 0.369190 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081508 s ] [ CPU TIME: 4.516038 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083156 s ] [ CPU TIME: 4.725814 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084235 s ] [ CPU TIME: 4.862997 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088613 s ] [ CPU TIME: 5.413482 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089420 s ] [ CPU TIME: 5.515853 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090136 s ] [ CPU TIME: 5.607985 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016853 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095742 s ] [ CPU TIME: 6.259138 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099928 s ] [ CPU TIME: 6.774050 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103900 s ] [ CPU TIME: 7.226010 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104939 s ] [ CPU TIME: 7.358670 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017101 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107988 s ] [ CPU TIME: 7.740540 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174516 s ] [ CPU TIME: 12.177024 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177178 s ] [ CPU TIME: 12.474548 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180856 s ] [ CPU TIME: 12.942176 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183996 s ] [ CPU TIME: 13.341335 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186885 s ] [ CPU TIME: 13.708649 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.121457 0.331670 +C 6.000000 0.000000 -1.121457 0.331670 +C 6.000000 0.000000 0.712108 -0.981660 +C 6.000000 0.000000 -0.712108 -0.981660 +N 7.000000 0.000000 0.000000 1.116217 +H 1.000000 0.000000 0.000000 2.118071 +H 1.000000 0.000000 2.104265 0.766408 +H 1.000000 0.000000 -2.104265 0.766408 +H 1.000000 0.000000 1.358539 -1.840675 +H 1.000000 0.000000 -1.358539 -1.840675 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0019 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 79.9365100860596 MB + Number of AO integrals : 6728921 + cpu time : 233.091919000000 s + wall time : 2.22877597808838 s ( x 104.582928608160 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123737 GB ] [ VIRT MEM : 8.905060 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.344408 s ] [ CPU TIME: 237.995548 s ] <<<<< .. + + Read mo_coef + Buffers : 29.57607 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.750912 GB ] [ VIRT MEM : 11.112022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.575474 s ] [ CPU TIME: 251.577540 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.759472 GB ] [ VIRT MEM : 11.112022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.576373 s ] [ CPU TIME: 251.696588 s ] <<<<< .. + + 11.00000 % in 2.24755191802979 s 58.7850608825684 MB + Molecular integrals provided: + Size of MO map 102.786354064941 MB + Number of MO integrals: 5481492 + cpu time : 299.528429000000 s + wall time : 3.18988895416260 s ( x 93.8993279402830 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.540695 GB ] [ VIRT MEM : 9.442055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.612899 s ] [ CPU TIME: 551.444032 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.540695 GB ] [ VIRT MEM : 9.442055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.724845 s ] [ CPU TIME: 561.330246 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.540695 GB ] [ VIRT MEM : 9.442055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.799321 s ] [ CPU TIME: 561.331099 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.540695 GB ] [ VIRT MEM : 9.442055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.804889 s ] [ CPU TIME: 561.331377 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.543610 GB ] [ VIRT MEM : 9.445042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.808055 s ] [ CPU TIME: 561.333899 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.544353 GB ] [ VIRT MEM : 9.445042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.811870 s ] [ CPU TIME: 561.334637 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.544353 GB ] [ VIRT MEM : 9.445042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.812411 s ] [ CPU TIME: 561.334871 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 11.567211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.066185 s ] [ CPU TIME: 593.797784 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 11.567211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.066960 s ] [ CPU TIME: 593.899097 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.292328 GB ] [ VIRT MEM : 11.567211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.148141 s ] [ CPU TIME: 602.851478 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.295704 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.170621 s ] [ CPU TIME: 605.712039 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.295704 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.197189 s ] [ CPU TIME: 609.113013 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.295704 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.197975 s ] [ CPU TIME: 609.213335 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.298134 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.227280 s ] [ CPU TIME: 612.963559 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.298134 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.228139 s ] [ CPU TIME: 613.073868 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.298134 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.228380 s ] [ CPU TIME: 613.105407 s ] <<<<< .. + +* Nuclear repulsion energy 161.2755758666519 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.298134 GB ] [ VIRT MEM : 11.627319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.229234 s ] [ CPU TIME: 613.213833 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303249 GB ] [ VIRT MEM : 11.635139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.409699 s ] [ CPU TIME: 636.136354 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.635273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.826356 s ] [ CPU TIME: 666.776730 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.827173 s ] [ CPU TIME: 666.881457 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.827849 s ] [ CPU TIME: 666.966506 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.831153 s ] [ CPU TIME: 667.387885 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.831855 s ] [ CPU TIME: 667.476011 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.832479 s ] [ CPU TIME: 667.557403 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.833132 s ] [ CPU TIME: 667.639951 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.834086 s ] [ CPU TIME: 667.762123 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.834797 s ] [ CPU TIME: 667.851859 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.303600 GB ] [ VIRT MEM : 11.638260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.835411 s ] [ CPU TIME: 667.930911 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.344921 GB ] [ VIRT MEM : 11.677361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.851138 s ] [ CPU TIME: 669.806871 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.345013 GB ] [ VIRT MEM : 11.677361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.851565 s ] [ CPU TIME: 669.862005 s ] <<<<< .. + +* Energy of state 1 -208.8264556180502 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +Starting slaves +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.345081 GB ] [ VIRT MEM : 11.677551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.765838 s ] [ CPU TIME: 789.088694 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.345081 GB ] [ VIRT MEM : 11.677551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.766652 s ] [ CPU TIME: 789.089038 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.345081 GB ] [ VIRT MEM : 11.677555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.768053 s ] [ CPU TIME: 789.218131 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.345081 GB ] [ VIRT MEM : 11.677555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.769095 s ] [ CPU TIME: 789.353584 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.346031 GB ] [ VIRT MEM : 11.687450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.769793 s ] [ CPU TIME: 789.441135 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.346256 GB ] [ VIRT MEM : 11.691452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.770943 s ] [ CPU TIME: 789.588515 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8264556180502 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 90 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349640 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.973959 s ] [ CPU TIME: 813.260055 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349808 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.100348 s ] [ CPU TIME: 815.032999 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349808 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.101191 s ] [ CPU TIME: 815.033254 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349808 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.102009 s ] [ CPU TIME: 815.033490 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.349808 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.102745 s ] [ CPU TIME: 815.033724 s ] <<<<< .. + + Overlap of perturbed states: + 0.472330369367874 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3375483750182594E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.82645562 +# PT2 -0.94493177 0.00000000 +# rPT2 -0.64179331 0.00000000 +# +# E+PT2 -209.77138739 0.00000000 +# E+rPT2 -209.46824892 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.826455618050 + Variance = 2.29793861061286 +/- 0.000000000000000E+000 + PT norm = 0.687262955038226 +/- 0.000000000000000E+000 + PT2 = -0.944931774315334 +/- 0.000000000000000E+000 + rPT2 = -0.641793305344254 +/- 0.000000000000000E+000 + E+PT2 = -209.771387392366 +/- 0.000000000000000E+000 + E+rPT2 = -209.468248923394 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.350346 GB ] [ VIRT MEM : 11.694946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.349967 s ] [ CPU TIME: 815.282338 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 = 161.275575866652 + Ven = -810.103358426979 + Vee = 231.211675332046 + Vecp = 0.000000000000000E+000 + T = 208.789651610231 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.357430 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.595519 s ] [ CPU TIME: 886.473646 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.357433 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.698248 s ] [ CPU TIME: 899.515556 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.357433 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.999474 s ] [ CPU TIME: 933.498075 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.358135 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.278325 s ] [ CPU TIME: 1015.208390 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.359810 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.283333 s ] [ CPU TIME: 1015.800104 s ] <<<<< .. + +* Energy of state 1 -208.8510503972037 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.360771 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.563236 s ] [ CPU TIME: 1156.429242 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.360771 GB ] [ VIRT MEM : 11.741867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.564416 s ] [ CPU TIME: 1156.527536 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8510503972037 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.407862105986087 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3439028917497868E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.85105040 +# PT2 -0.88688155 0.00000000 +# rPT2 -0.62994916 0.00000000 +# +# E+PT2 -209.73793195 0.00000000 +# E+rPT2 -209.48099956 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.851050397204 + Variance = 2.25425956687296 +/- 0.000000000000000E+000 + PT norm = 0.638640827058595 +/- 0.000000000000000E+000 + PT2 = -0.886881553904957 +/- 0.000000000000000E+000 + rPT2 = -0.629949162019510 +/- 0.000000000000000E+000 + E+PT2 = -209.737931951109 +/- 0.000000000000000E+000 + E+rPT2 = -209.480999559223 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.175138525177 + Vee = 231.209466533722 + Vecp = 0.000000000000000E+000 + T = 208.839045727600 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6418 -210.15916193 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.373657 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.702303 s ] [ CPU TIME: 1267.067638 s ] <<<<< .. + +* Energy of state 1 -208.8667103665441 +* S^2 of state 1 0.1450693541076799E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.373665 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.296787 s ] [ CPU TIME: 1359.034263 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 7 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 1.373665 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.297725 s ] [ CPU TIME: 1359.153134 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8667103665441 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.368904947250873 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5788937167225879E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.86671037 +# PT2 -0.84869573 0.00000000 +# rPT2 -0.61998149 0.00000000 +# +# E+PT2 -209.71540610 0.00000000 +# E+rPT2 -209.48669186 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.450693541076799E-002 + E = -208.866710366544 + Variance = 2.21958355857692 +/- 0.000000000000000E+000 + PT norm = 0.607375458222402 +/- 0.000000000000000E+000 + PT2 = -0.848695729662459 +/- 0.000000000000000E+000 + rPT2 = -0.619981490582576 +/- 0.000000000000000E+000 + E+PT2 = -209.715406096207 +/- 0.000000000000000E+000 + E+rPT2 = -209.486691857127 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.210454830540 + Vee = 231.199435653919 + Vecp = 0.000000000000000E+000 + T = 208.868732943425 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6299 -209.84074840 + -0.6418 -210.01635291 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.374981 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.784997 s ] [ CPU TIME: 1411.538047 s ] <<<<< .. + +* Energy of state 1 -208.8811848661887 +* S^2 of state 1 0.1192233432740741E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.375053 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.192443 s ] [ CPU TIME: 1463.284890 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.375053 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.192874 s ] [ CPU TIME: 1463.340313 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8811848661887 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.341631769874476 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7950577998379828E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.88118487 +# PT2 -0.81657317 0.00000000 +# rPT2 -0.60864179 0.00000000 +# +# E+PT2 -209.69775803 0.00000000 +# E+rPT2 -209.48982666 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.192233432740741E-002 + E = -208.881184866189 + Variance = 2.18628241266932 +/- 0.000000000000000E+000 + PT norm = 0.584492745784305 +/- 0.000000000000000E+000 + PT2 = -0.816573167334784 +/- 0.000000000000000E+000 + rPT2 = -0.608641794023097 +/- 0.000000000000000E+000 + E+PT2 = -209.697758033523 +/- 0.000000000000000E+000 + E+rPT2 = -209.489826660212 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.237191565962 + Vee = 231.187595606760 + Vecp = 0.000000000000000E+000 + T = 208.892835226362 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6200 -209.65808268 + -0.6299 -209.74054436 + -0.6418 -209.88538905 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.375912 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.028298 s ] [ CPU TIME: 1597.394986 s ] <<<<< .. + +* Energy of state 1 -208.8989185711821 +* S^2 of state 1 0.1734499748943670E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.375969 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.847257 s ] [ CPU TIME: 1664.428010 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 18 +* Number of unique alpha determinants 19 + +.. >>>>> [ RES MEM : 1.375969 GB ] [ VIRT MEM : 11.744137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.847733 s ] [ CPU TIME: 1664.489294 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8989185711821 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.317356307218027 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1058996051292088 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.89891857 +# PT2 -0.78194190 0.00000000 +# rPT2 -0.59356902 0.00000000 +# +# E+PT2 -209.68086047 0.00000000 +# E+rPT2 -209.49248760 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.734499748943670E-002 + E = -208.898918571182 + Variance = 2.14298226553904 +/- 0.000000000000000E+000 + PT norm = 0.563343862323916 +/- 0.000000000000000E+000 + PT2 = -0.781941897338765 +/- 0.000000000000000E+000 + rPT2 = -0.593569023850547 +/- 0.000000000000000E+000 + E+PT2 = -209.680860468521 +/- 0.000000000000000E+000 + E+rPT2 = -209.492487595033 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.259377594221 + Vee = 231.167543339857 + Vecp = 0.000000000000000E+000 + T = 208.917339816530 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6086 -209.59727580 + -0.6200 -209.62155945 + -0.6299 -209.67400875 + -0.6418 -209.77915754 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.377407 GB ] [ VIRT MEM : 11.902382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.041731 s ] [ CPU TIME: 1823.434527 s ] <<<<< .. + +* Energy of state 1 -208.9220022066905 +* S^2 of state 1 0.1609952498197178E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.377411 GB ] [ VIRT MEM : 11.902382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.430921 s ] [ CPU TIME: 1853.732237 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 35 + +.. >>>>> [ RES MEM : 1.377411 GB ] [ VIRT MEM : 11.902382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.431417 s ] [ CPU TIME: 1853.797535 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9220022066905 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.289358369316737 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1402117895030130 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.92200221 +# PT2 -0.73836212 0.00000000 +# rPT2 -0.57265857 0.00000000 +# +# E+PT2 -209.66036433 0.00000000 +# E+rPT2 -209.49466078 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.609952498197178E-002 + E = -208.922002206691 + Variance = 2.08140858074576 +/- 0.000000000000000E+000 + PT norm = 0.537920411693716 +/- 0.000000000000000E+000 + PT2 = -0.738362123704990 +/- 0.000000000000000E+000 + rPT2 = -0.572658572880917 +/- 0.000000000000000E+000 + E+PT2 = -209.660364330396 +/- 0.000000000000000E+000 + E+rPT2 = -209.494660779571 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.255094663284 + Vee = 231.124350664720 + Vecp = 0.000000000000000E+000 + T = 208.933165925222 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5936 -209.55417613 + -0.6086 -209.57068472 + -0.6200 -209.58924320 + -0.6299 -209.62381722 + -0.6418 -209.69559768 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.380516 GB ] [ VIRT MEM : 12.080269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.926599 s ] [ CPU TIME: 1905.154438 s ] <<<<< .. + +* Energy of state 1 -208.9492416442959 +* S^2 of state 1 0.1824483648533009E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.380817 GB ] [ VIRT MEM : 12.080269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.535304 s ] [ CPU TIME: 2011.479799 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 61 +* Number of unique alpha determinants 62 + +.. >>>>> [ RES MEM : 1.380844 GB ] [ VIRT MEM : 12.080269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.536074 s ] [ CPU TIME: 2011.579471 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9492416442959 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.261313074950027 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1803827027858544 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.94924164 +# PT2 -0.69132693 0.00000000 +# rPT2 -0.54810098 0.00000000 +# +# E+PT2 -209.64056857 0.00000000 +# E+rPT2 -209.49734262 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.824483648533009E-002 + E = -208.949241644296 + Variance = 2.00955671842963 +/- 0.000000000000000E+000 + PT norm = 0.511187905715723 +/- 0.000000000000000E+000 + PT2 = -0.691326929806496 +/- 0.000000000000000E+000 + rPT2 = -0.548100977890748 +/- 0.000000000000000E+000 + E+PT2 = -209.640568574102 +/- 0.000000000000000E+000 + E+rPT2 = -209.497342622187 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.254952037481 + Vee = 231.077892241479 + Vecp = 0.000000000000000E+000 + T = 208.952242285055 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5727 -209.55719867 + -0.5936 -209.55588834 + -0.6086 -209.56367091 + -0.6200 -209.57526792 + -0.6299 -209.59765034 + -0.6418 -209.64567678 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.387909 GB ] [ VIRT MEM : 12.293797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.870285 s ] [ CPU TIME: 2151.918609 s ] <<<<< .. + +* Energy of state 1 -208.9826679593982 +* S^2 of state 1 0.3202109880231636E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.388111 GB ] [ VIRT MEM : 12.293797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.461357 s ] [ CPU TIME: 2227.458694 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 109 +* Number of unique alpha determinants 109 + +.. >>>>> [ RES MEM : 1.388161 GB ] [ VIRT MEM : 12.293797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.462250 s ] [ CPU TIME: 2227.573936 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9826679593982 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.233051230489872 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2290974440371524 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.98266796 +# PT2 -0.63919192 0.00000000 +# rPT2 -0.51838229 0.00000000 +# +# E+PT2 -209.62185988 0.00000000 +# E+rPT2 -209.50105025 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.202109880231636E-002 + E = -208.982667959398 + Variance = 1.92131305813472 +/- 0.000000000000000E+000 + PT norm = 0.482753799042402 +/- 0.000000000000000E+000 + PT2 = -0.639191915957329 +/- 0.000000000000000E+000 + rPT2 = -0.518382286276449 +/- 0.000000000000000E+000 + E+PT2 = -209.621859875356 +/- 0.000000000000000E+000 + E+rPT2 = -209.501050245675 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.253635253297 + Vee = 231.022336715356 + Vecp = 0.000000000000000E+000 + T = 208.973054711890 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5481 -209.56572222 + -0.5727 -209.56213814 + -0.5936 -209.55991073 + -0.6086 -209.56335570 + -0.6200 -209.57026546 + -0.6299 -209.58469819 + -0.6418 -209.61678903 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.409523 GB ] [ VIRT MEM : 12.827190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.212851 s ] [ CPU TIME: 2483.266862 s ] <<<<< .. + +* Energy of state 1 -209.0252036276658 +* S^2 of state 1 0.3943473201759513E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.409660 GB ] [ VIRT MEM : 12.827190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.244784 s ] [ CPU TIME: 2569.575770 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 187 +* Number of unique alpha determinants 186 + +.. >>>>> [ RES MEM : 1.409660 GB ] [ VIRT MEM : 12.827190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.245629 s ] [ CPU TIME: 2569.687097 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0252036276658 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.199411381838309 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2907969104356327 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.02520363 +# PT2 -0.57505325 0.00000000 +# rPT2 -0.47944622 0.00000000 +# +# E+PT2 -209.60025688 0.00000000 +# E+rPT2 -209.50464985 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.943473201759513E-002 + E = -209.025203627666 + Variance = 1.80909631596547 +/- 0.000000000000000E+000 + PT norm = 0.446555015466525 +/- 0.000000000000000E+000 + PT2 = -0.575053254659736 +/- 0.000000000000000E+000 + rPT2 = -0.479446221177563 +/- 0.000000000000000E+000 + E+PT2 = -209.600256882326 +/- 0.000000000000000E+000 + E+rPT2 = -209.504649848843 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.245077802413 + Vee = 230.948084112782 + Vecp = 0.000000000000000E+000 + T = 208.996214195313 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5184 -209.54897421 + -0.5481 -209.55549729 + -0.5727 -209.55679067 + -0.5936 -209.55683913 + -0.6086 -209.55935239 + -0.6200 -209.56404848 + -0.6299 -209.57370687 + =========== =================== + +* Number of unique alpha determinants 324 +* Number of unique beta determinants 324 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.412148 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.801325 s ] [ CPU TIME: 2733.795911 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.802303 s ] [ CPU TIME: 2733.923354 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.803056 s ] [ CPU TIME: 2734.019758 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.803848 s ] [ CPU TIME: 2734.120572 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.805105 s ] [ CPU TIME: 2734.280189 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.412380 GB ] [ VIRT MEM : 12.842827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.805365 s ] [ CPU TIME: 2734.315310 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3637123852968216E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.0252036277 0.039435 0.228E-01 + 1 -209.0753494537 0.040583 0.171E-03 + 2 -209.0756675770 0.040436 0.336E-05 + 3 -209.0756734141 0.040394 0.543E-07 + 4 -209.0756735265 0.040384 0.841E-09 + 5 -209.0756735282 0.040384 0.110E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.413086 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.840924 s ] [ CPU TIME: 2738.840895 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.413086 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.841196 s ] [ CPU TIME: 2738.877563 s ] <<<<< .. + +* Energy of state 1 -209.0756735281979 +* S^2 of state 1 0.4038376049327740E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.413254 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.180300 s ] [ CPU TIME: 2871.727295 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.413254 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.185756 s ] [ CPU TIME: 2872.422008 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0756735281979 + +.. >>>>> [ RES MEM : 1.413254 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.187890 s ] [ CPU TIME: 2872.696397 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + +.. >>>>> [ RES MEM : 1.413254 GB ] [ VIRT MEM : 12.843884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.192717 s ] [ CPU TIME: 2873.310629 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3322879821062088E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.582359 0.313E-03 1.679177 0.132E-02 0.166111 0.882E-04 1.1732 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.165963269443885 + ------- + +.. >>>>> [ RES MEM : 1.432732 GB ] [ VIRT MEM : 12.859524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.622481 s ] [ CPU TIME: 3053.739037 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.432732 GB ] [ VIRT MEM : 12.859524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.627425 s ] [ CPU TIME: 3054.372149 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3626824250075488 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.07567353 +# PT2 -0.50619126 0.00017090 +# rPT2 -0.43413997 0.00014657 +# +# E+PT2 -209.58186479 0.00017090 +# E+rPT2 -209.50981350 0.00014657 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.038376049327740E-002 + E = -209.075673528198 + Variance = 1.67758385456282 +/- 7.250101210792140E-004 + PT norm = 0.407385897453367 +/- 5.869784421566252E-005 + PT2 = -0.506191260797283 +/- 1.709008574470528E-004 + rPT2 = -0.434139971698006 +/- 1.465748209448873E-004 + E+PT2 = -209.581864788995 +/- 1.709008574470528E-004 + E+rPT2 = -209.509813499896 +/- 1.465748209448873E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.237821906542 + Vee = 230.865228284330 + Vecp = 0.000000000000000E+000 + T = 209.021344227362 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4794 -209.55929337 + -0.5184 -209.55495290 + -0.5481 -209.55644704 + -0.5727 -209.55693916 + -0.5936 -209.55694103 + -0.6086 -209.55845139 + -0.6200 -209.56149144 + =========== =================== + +* Number of unique alpha determinants 553 +* Number of unique beta determinants 553 + +.. >>>>> [ RES MEM : 1.434418 GB ] [ VIRT MEM : 12.859524 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.457172 s ] [ CPU TIME: 3149.390071 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6632037460803986E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.0756735282 0.040384 0.245E-01 + 1 -209.1327797445 0.042826 0.136E-02 + 2 -209.1335050005 0.041466 0.458E-04 + 3 -209.1335578342 0.041739 0.431E-06 + 4 -209.1335587408 0.041732 0.782E-08 + 5 -209.1335587581 0.041729 0.144E-09 + 6 -209.1335587584 0.041729 0.251E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.436218 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.486412 s ] [ CPU TIME: 3153.125345 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.436218 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.486698 s ] [ CPU TIME: 3153.161505 s ] <<<<< .. + +* Energy of state 1 -209.1335587583808 +* S^2 of state 1 0.4172898646502665E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.436642 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.991557 s ] [ CPU TIME: 3291.406004 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.436642 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.995487 s ] [ CPU TIME: 3291.907394 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.1335587583808 + +.. >>>>> [ RES MEM : 1.436798 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.999149 s ] [ CPU TIME: 3292.376613 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + +.. >>>>> [ RES MEM : 1.436798 GB ] [ VIRT MEM : 12.860748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.002190 s ] [ CPU TIME: 3292.764674 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5778296738862991E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.567581 0.122E-02 1.531158 0.541E-02 0.133118 0.277E-03 1.9111 + 30 -209.568423 0.161E-03 1.533882 0.714E-03 0.133355 0.389E-04 2.9608 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.133337915033855 + ------- + +.. >>>>> [ RES MEM : 1.483028 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.258687 s ] [ CPU TIME: 3705.276912 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.483028 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.261775 s ] [ CPU TIME: 3705.675123 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4428579653263719 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.13355876 +# PT2 -0.43479152 0.00013622 +# rPT2 -0.38363803 0.00012019 +# +# E+PT2 -209.56835028 0.00013622 +# E+rPT2 -209.51719679 0.00012019 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.172898646502665E-002 + E = -209.133558758381 + Variance = 1.53355995384842 +/- 6.513273012874616E-004 + PT norm = 0.365154645368034 +/- 4.280706867446239E-005 + PT2 = -0.434791524177145 +/- 1.362208043385935E-004 + rPT2 = -0.383638029231694 +/- 1.201943414506911E-004 + E+PT2 = -209.568350282558 +/- 1.362208043385935E-004 + E+rPT2 = -209.517196787613 +/- 1.201943414506911E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.240138253549 + Vee = 230.778920673824 + Vecp = 0.000000000000000E+000 + T = 209.052082954692 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4341 -209.57328394 + -0.4794 -209.56730653 + -0.5184 -209.56261028 + -0.5481 -209.56174858 + -0.5727 -209.56113351 + -0.5936 -209.56055331 + -0.6086 -209.56112355 + =========== =================== + +* Number of unique alpha determinants 971 +* Number of unique beta determinants 971 + +.. >>>>> [ RES MEM : 1.484200 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.837682 s ] [ CPU TIME: 3809.811343 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1241190731525421E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.1335587584 0.041729 0.244E-01 + 1 -209.1950840318 0.039383 0.129E-02 + 2 -209.1959269384 0.038154 0.137E-04 + 3 -209.1959512478 0.037930 0.278E-06 + 4 -209.1959517944 0.037901 0.624E-08 + 5 -209.1959518075 0.037900 0.118E-09 + 6 -209.1959518078 0.037901 0.233E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.488266 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.871894 s ] [ CPU TIME: 3814.189388 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.488266 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.872171 s ] [ CPU TIME: 3814.228528 s ] <<<<< .. + +* Energy of state 1 -209.1959518077563 +* S^2 of state 1 0.3790059633042844E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.488552 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.023517 s ] [ CPU TIME: 3913.361944 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 98 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.488598 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.026491 s ] [ CPU TIME: 3913.743198 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.1959518077563 + +.. >>>>> [ RES MEM : 1.488647 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.029049 s ] [ CPU TIME: 3914.071404 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 98 + +.. >>>>> [ RES MEM : 1.488647 GB ] [ VIRT MEM : 12.923321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.030415 s ] [ CPU TIME: 3914.245798 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1068907096982002 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.559070 0.367E-03 1.372546 0.122E-02 0.103392 0.195E-03 3.4762 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.103581149630298 + ------- + +.. >>>>> [ RES MEM : 1.590481 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.868351 s ] [ CPU TIME: 4402.591827 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 98 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.590481 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.869824 s ] [ CPU TIME: 4402.782439 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5268096197253715 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.19595181 +# PT2 -0.36412567 0.00018807 +# rPT2 -0.32994916 0.00017041 +# +# E+PT2 -209.56007748 0.00018807 +# E+rPT2 -209.52590096 0.00017041 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.790059633042844E-002 + E = -209.195951807756 + Variance = 1.37784240902344 +/- 9.099743665269491E-004 + PT norm = 0.321840254831955 +/- 7.208382025031024E-005 + PT2 = -0.364125668099856 +/- 1.880655387990298E-004 + rPT2 = -0.329949155276745 +/- 1.704138738343185E-004 + E+PT2 = -209.560077475856 +/- 1.880655387990298E-004 + E+rPT2 = -209.525900963033 +/- 1.704138738343185E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.239843838629 + Vee = 230.688648525305 + Vecp = 0.000000000000000E+000 + T = 209.079667638915 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3836 -209.57939315 + -0.4341 -209.57673927 + -0.4794 -209.57254526 + -0.5184 -209.56860555 + -0.5481 -209.56702517 + -0.5727 -209.56591053 + -0.5936 -209.56499747 + =========== =================== + +* Number of unique alpha determinants 1735 +* Number of unique beta determinants 1735 + +.. >>>>> [ RES MEM : 1.592777 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.065515 s ] [ CPU TIME: 4526.777596 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2359372377395630E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.1959518078 0.037901 0.223E-01 + 1 -209.2585024805 0.031113 0.663E-03 + 2 -209.2592275892 0.030590 0.118E-04 + 3 -209.2592508355 0.030447 0.314E-06 + 4 -209.2592514868 0.030426 0.755E-08 + 5 -209.2592515037 0.030426 0.164E-09 + 6 -209.2592515041 0.030426 0.444E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.601067 GB ] [ VIRT MEM : 13.023186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.132722 s ] [ CPU TIME: 4535.367385 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.598614 GB ] [ VIRT MEM : 13.018291 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.133374 s ] [ CPU TIME: 4535.457059 s ] <<<<< .. + +* Energy of state 1 -209.2592515040553 +* S^2 of state 1 0.3042556127299990E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.593849 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.083172 s ] [ CPU TIME: 4704.244752 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.593956 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.089933 s ] [ CPU TIME: 4704.842072 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -209.2592515040553 + +.. >>>>> [ RES MEM : 1.594997 GB ] [ VIRT MEM : 13.013397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.095724 s ] [ CPU TIME: 4705.581499 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.591263 GB ] [ VIRT MEM : 13.009487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.097339 s ] [ CPU TIME: 4705.791910 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10620 +* Number of fragmented tasks 380 +* Number of threads for PT2 128 +* Memory (Gb) 0.2051716178655624 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.555335 0.298E-03 1.206940 0.428E-02 0.077788 0.860E-04 3.5714 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.792950224913299E-002 + ------- + +.. >>>>> [ RES MEM : 1.834373 GB ] [ VIRT MEM : 13.244362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.170918 s ] [ CPU TIME: 5223.669919 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.834373 GB ] [ VIRT MEM : 13.244362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.172124 s ] [ CPU TIME: 5223.826770 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6100524197320005 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.25925150 +# PT2 -0.29671574 0.00023328 +# rPT2 -0.27526451 0.00021641 +# +# E+PT2 -209.55596724 0.00023328 +# E+rPT2 -209.53451602 0.00021641 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.042556127299990E-002 + E = -209.259251504055 + Variance = 1.20975268461242 +/- 1.376963161627395E-003 + PT norm = 0.279158561124557 +/- 8.968107772095592E-005 + PT2 = -0.296715739878895 +/- 2.332784167430476E-004 + rPT2 = -0.275264513365473 +/- 2.164134261621980E-004 + E+PT2 = -209.555967243934 +/- 2.332784167430476E-004 + E+rPT2 = -209.534516017421 +/- 2.164134261621980E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.234170910428 + Vee = 230.592541225391 + Vecp = 0.000000000000000E+000 + T = 209.106802314330 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3299 -209.57788137 + -0.3836 -209.57854525 + -0.4341 -209.57742713 + -0.4794 -209.57482232 + -0.5184 -209.57195027 + -0.5481 -209.57044960 + -0.5727 -209.56932130 + =========== =================== + +* Number of unique alpha determinants 2986 +* Number of unique beta determinants 2987 + +.. >>>>> [ RES MEM : 1.835354 GB ] [ VIRT MEM : 13.240452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.709679 s ] [ CPU TIME: 5286.692694 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4450865089893341E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.2592515041 0.030426 0.195E-01 + 1 -209.3195872919 0.023037 0.374E-03 + 2 -209.3202357796 0.022683 0.813E-05 + 3 -209.3202542658 0.022631 0.241E-06 + 4 -209.3202548270 0.022624 0.750E-08 + 5 -209.3202548455 0.022624 0.198E-09 + 6 -209.3202548460 0.022625 0.582E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.850040 GB ] [ VIRT MEM : 13.266838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.842912 s ] [ CPU TIME: 5303.745722 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.842743 GB ] [ VIRT MEM : 13.251198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.844129 s ] [ CPU TIME: 5303.904614 s ] <<<<< .. + +* Energy of state 1 -209.3202548459928 +* S^2 of state 1 0.2262455843017909E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.842945 GB ] [ VIRT MEM : 13.251198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.218423 s ] [ CPU TIME: 5433.882962 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.842945 GB ] [ VIRT MEM : 13.251198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.224940 s ] [ CPU TIME: 5434.717335 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -209.3202548459928 + +.. >>>>> [ RES MEM : 1.834198 GB ] [ VIRT MEM : 13.244186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.230542 s ] [ CPU TIME: 5435.434892 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.830498 GB ] [ VIRT MEM : 13.240452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.232339 s ] [ CPU TIME: 5435.665364 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21404 +* Number of fragmented tasks 462 +* Number of threads for PT2 128 +* Memory (Gb) 0.4016669973731041 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.556742 0.205E-02 1.042697 0.102E-01 0.057138 0.481E-03 4.7375 + 22 -209.557107 0.380E-03 1.047372 0.250E-02 0.057096 0.634E-04 5.9085 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.707478388645986E-002 + ------- + +.. >>>>> [ RES MEM : 2.262779 GB ] [ VIRT MEM : 13.661980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.586578 s ] [ CPU TIME: 6245.101930 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.262779 GB ] [ VIRT MEM : 13.661980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.587865 s ] [ CPU TIME: 6245.268897 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6870280117650618 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.32025485 +# PT2 -0.23674678 0.00036186 +# rPT2 -0.22396408 0.00034232 +# +# E+PT2 -209.55700163 0.00036186 +# E+rPT2 -209.54421893 0.00034232 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.262455843017909E-002 + E = -209.320254845993 + Variance = 1.04682187361893 +/- 2.324465612469579E-003 + PT norm = 0.238903294005043 +/- 1.358861853888689E-004 + PT2 = -0.236746780831650 +/- 3.618578025836903E-004 + rPT2 = -0.223964079401480 +/- 3.423199645849819E-004 + E+PT2 = -209.557001626824 +/- 3.618578025836903E-004 + E+rPT2 = -209.544218925394 +/- 3.423199645849819E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.232433507526 + Vee = 230.502515247164 + Vecp = 0.000000000000000E+000 + T = 209.134087547717 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2753 -209.58657925 + -0.3299 -209.58260262 + -0.3836 -209.58138039 + -0.4341 -209.57998895 + -0.4794 -209.57782690 + -0.5184 -209.57545633 + -0.5481 -209.57401381 + =========== =================== + +* Number of unique alpha determinants 5373 +* Number of unique beta determinants 5374 + +.. >>>>> [ RES MEM : 2.266159 GB ] [ VIRT MEM : 13.661980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.140610 s ] [ CPU TIME: 6308.717867 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8572437986731529E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3202548460 0.022625 0.152E-01 + 1 -209.3724390020 0.014448 0.322E-03 + 2 -209.3731184871 0.014140 0.846E-05 + 3 -209.3731402961 0.014096 0.306E-06 + 4 -209.3731410933 0.014094 0.117E-07 + 5 -209.3731411249 0.014094 0.441E-09 + 6 -209.3731411261 0.014094 0.171E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.293503 GB ] [ VIRT MEM : 13.715702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.516004 s ] [ CPU TIME: 6356.766356 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.278904 GB ] [ VIRT MEM : 13.683468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.518291 s ] [ CPU TIME: 6357.063970 s ] <<<<< .. + +* Energy of state 1 -209.3731411261007 +* S^2 of state 1 0.1409440588044980E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.260529 GB ] [ VIRT MEM : 13.662861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.195311 s ] [ CPU TIME: 6497.076670 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.262730 GB ] [ VIRT MEM : 13.662861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.208087 s ] [ CPU TIME: 6498.313967 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -209.3731411261007 + +.. >>>>> [ RES MEM : 2.263645 GB ] [ VIRT MEM : 13.662861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.215898 s ] [ CPU TIME: 6499.314261 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.263645 GB ] [ VIRT MEM : 13.662861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.217174 s ] [ CPU TIME: 6499.479638 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 51373 +* Number of fragmented tasks 8826 +* Number of threads for PT2 128 +* Memory (Gb) 0.7946577563881874 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.558615 0.338E-03 0.885066 0.394E-02 0.041211 0.381E-04 5.5283 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.150551743054498E-002 + ------- + +.. >>>>> [ RES MEM : 2.812809 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.311245 s ] [ CPU TIME: 7274.955524 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.812809 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.312961 s ] [ CPU TIME: 7275.179750 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7522052476769658 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.37314113 +# PT2 -0.18682556 0.00045986 +# rPT2 -0.17938029 0.00044153 +# +# E+PT2 -209.55996668 0.00045986 +# E+rPT2 -209.55252141 0.00044153 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.409440588044980E-002 + E = -209.373141126101 + Variance = 0.891837336884274 +/- 2.597905416545814E-003 + PT norm = 0.203729029425227 +/- 3.160847371708141E-004 + PT2 = -0.186825557814762 +/- 4.598574889025093E-004 + rPT2 = -0.179380286218427 +/- 4.415314957111362E-004 + E+PT2 = -209.559966683915 +/- 4.598574889025093E-004 + E+rPT2 = -209.552521412319 +/- 4.415314957111362E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.280852671271 + Vee = 230.459149050542 + Vecp = 0.000000000000000E+000 + T = 209.172986627976 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2240 -209.58592598 + -0.2753 -209.58623676 + -0.3299 -209.58411635 + -0.3836 -209.58295252 + -0.4341 -209.58171060 + -0.4794 -209.57994978 + -0.5184 -209.57800498 + =========== =================== + +* Number of unique alpha determinants 10318 +* Number of unique beta determinants 10316 + +.. >>>>> [ RES MEM : 2.818527 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.950302 s ] [ CPU TIME: 7351.051473 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1690481565892696 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3731411261 0.014094 0.103E-01 + 1 -209.4115911083 0.007400 0.284E-03 + 2 -209.4122179161 0.007186 0.918E-05 + 3 -209.4122417025 0.007176 0.447E-06 + 4 -209.4122428573 0.007175 0.222E-07 + 5 -209.4122429171 0.007176 0.119E-08 + 6 -209.4122429204 0.007176 0.750E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.887012 GB ] [ VIRT MEM : 14.317360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.943016 s ] [ CPU TIME: 7477.941815 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.857845 GB ] [ VIRT MEM : 14.252899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.947186 s ] [ CPU TIME: 7478.478788 s ] <<<<< .. + +* Energy of state 1 -209.4122429203801 +* S^2 of state 1 0.7175905906766173E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.817440 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.599062 s ] [ CPU TIME: 7653.248748 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.817440 GB ] [ VIRT MEM : 14.209927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.628434 s ] [ CPU TIME: 7656.807072 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -209.4122429203801 + +.. >>>>> [ RES MEM : 2.831264 GB ] [ VIRT MEM : 14.223450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.645696 s ] [ CPU TIME: 7659.014064 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.831264 GB ] [ VIRT MEM : 14.223450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.647697 s ] [ CPU TIME: 7659.269791 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 109164 +* Number of fragmented tasks 11855 +* Number of threads for PT2 128 +* Memory (Gb) 1.580639274418354 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.564591 0.312E-02 0.783884 0.166E-01 0.031316 0.606E-03 6.6280 + 5 -209.562759 0.198E-02 0.770305 0.127E-01 0.031069 0.325E-03 9.1403 + 6 -209.563012 0.162E-02 0.770605 0.102E-01 0.031155 0.277E-03 10.5857 + 7 -209.562996 0.134E-02 0.771462 0.846E-02 0.031109 0.233E-03 12.0770 + 8 -209.562584 0.123E-02 0.769362 0.760E-02 0.031031 0.217E-03 13.7394 + 9 -209.562781 0.104E-02 0.769757 0.653E-02 0.031094 0.183E-03 15.0587 + 11 -209.562698 0.873E-03 0.769858 0.524E-02 0.031058 0.170E-03 16.7104 + 13 -209.563001 0.677E-03 0.770804 0.409E-02 0.031145 0.135E-03 18.6922 + 14 -209.563052 0.628E-03 0.770793 0.378E-02 0.031166 0.126E-03 19.8833 + 16 -209.563302 0.628E-03 0.771432 0.365E-02 0.031237 0.128E-03 20.8960 + 18 -209.563161 0.582E-03 0.770319 0.335E-02 0.031228 0.119E-03 22.6359 + 19 -209.562976 0.582E-03 0.769211 0.336E-02 0.031196 0.117E-03 24.0734 + 20 -209.562960 0.522E-03 0.769121 0.309E-02 0.031196 0.103E-03 25.2833 + 22 -209.562996 0.501E-03 0.769770 0.304E-02 0.031189 0.963E-04 26.4534 + 24 -209.562770 0.438E-03 0.768879 0.280E-02 0.031133 0.820E-04 27.8776 + 26 -209.562590 0.423E-03 0.767840 0.269E-02 0.031100 0.793E-04 29.4587 + 27 -209.562704 0.423E-03 0.768484 0.267E-02 0.031120 0.789E-04 30.4761 + 28 -209.562692 0.407E-03 0.768526 0.257E-02 0.031116 0.761E-04 31.7764 + 29 -209.562664 0.380E-03 0.768036 0.247E-02 0.031124 0.686E-04 32.7903 + 30 -209.562608 0.371E-03 0.767760 0.240E-02 0.031111 0.675E-04 33.7957 + 32 -209.562545 0.341E-03 0.767458 0.216E-02 0.031098 0.615E-04 35.9475 + 34 -209.562531 0.320E-03 0.767265 0.203E-02 0.031100 0.579E-04 37.5316 + 36 -209.562500 0.304E-03 0.767087 0.192E-02 0.031094 0.553E-04 39.2801 + 39 -209.562614 0.310E-03 0.767478 0.196E-02 0.031126 0.558E-04 40.6444 + 41 -209.562630 0.300E-03 0.767502 0.190E-02 0.031132 0.540E-04 42.5527 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.113211297975184E-002 + ------- + +.. >>>>> [ RES MEM : 3.908508 GB ] [ VIRT MEM : 15.309486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.267744 s ] [ CPU TIME: 13223.996868 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.908508 GB ] [ VIRT MEM : 15.309486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.270564 s ] [ CPU TIME: 13224.364301 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8000664077790909 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.41224292 +# PT2 -0.15038701 0.00030001 +# rPT2 -0.14584650 0.00029096 +# +# E+PT2 -209.56262993 0.00030001 +# E+rPT2 -209.55808942 0.00029096 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 7.175905906766173E-003 + E = -209.412242920380 + Variance = 0.767502014536554 +/- 1.897494171577298E-003 + PT norm = 0.176442945395252 +/- 1.531558598735517E-004 + PT2 = -0.150387013168775 +/- 3.000131477035175E-004 + rPT2 = -0.145846503348818 +/- 2.909551006384075E-004 + E+PT2 = -209.562629933549 +/- 3.000131477035175E-004 + E+rPT2 = -209.558089423729 +/- 2.909551006384075E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.273836789072 + Vee = 230.391980697245 + Vecp = 0.000000000000000E+000 + T = 209.194037304795 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1794 -209.58230605 + -0.2240 -209.58419935 + -0.2753 -209.58505535 + -0.3299 -209.58400884 + -0.3836 -209.58322785 + -0.4341 -209.58228971 + -0.4794 -209.58091573 + =========== =================== + +* Number of unique alpha determinants 20288 +* Number of unique beta determinants 20288 + +.. >>>>> [ RES MEM : 3.908161 GB ] [ VIRT MEM : 15.301575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.507137 s ] [ CPU TIME: 13359.449130 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3361261226236820 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4122429204 0.007176 0.608E-02 + 1 -209.4360559164 0.003838 0.183E-03 + 2 -209.4365604930 0.003779 0.115E-04 + 3 -209.4365901892 0.003806 0.775E-06 + 4 -209.4365922143 0.003811 0.548E-07 + 5 -209.4365923588 0.003813 0.416E-08 + 6 -209.4365923702 0.003814 0.306E-09 + 7 -209.4365923710 0.003814 0.239E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.972504 GB ] [ VIRT MEM : 15.444862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.362314 s ] [ CPU TIME: 13597.100553 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.828518 GB ] [ VIRT MEM : 15.230007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.377488 s ] [ CPU TIME: 13599.059650 s ] <<<<< .. + +* Energy of state 1 -209.4365923710385 +* S^2 of state 1 0.3814477954548648E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.824921 GB ] [ VIRT MEM : 15.230007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.923540 s ] [ CPU TIME: 13725.220502 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.831390 GB ] [ VIRT MEM : 15.230007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.965114 s ] [ CPU TIME: 13730.543077 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -209.4365923710385 + +.. >>>>> [ RES MEM : 3.852352 GB ] [ VIRT MEM : 15.251499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.997394 s ] [ CPU TIME: 13734.674460 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.852856 GB ] [ VIRT MEM : 15.251499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.000221 s ] [ CPU TIME: 13735.036281 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 214215 +* Number of fragmented tasks 14105 +* Number of threads for PT2 128 +* Memory (Gb) 3.152602310478687 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.566595 0.257E-02 0.696551 0.168E-01 0.025534 0.429E-03 5.9365 + 25 -209.564970 0.426E-03 0.686345 0.281E-02 0.025261 0.770E-04 7.4075 + 31 -209.564958 0.382E-03 0.685353 0.244E-02 0.025292 0.717E-04 8.4381 + 39 -209.565193 0.365E-03 0.686578 0.221E-02 0.025332 0.697E-04 9.5034 + 45 -209.565247 0.318E-03 0.687445 0.198E-02 0.025324 0.598E-04 10.5736 + 51 -209.565246 0.303E-03 0.687377 0.187E-02 0.025326 0.572E-04 11.5933 + 64 -209.565199 0.255E-03 0.687693 0.164E-02 0.025299 0.458E-04 12.7236 + 71 -209.565212 0.231E-03 0.687683 0.152E-02 0.025305 0.407E-04 13.7638 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.529382459083866E-002 + ------- + +.. >>>>> [ RES MEM : 5.226513 GB ] [ VIRT MEM : 16.993004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.742798 s ] [ CPU TIME: 15564.149133 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.226513 GB ] [ VIRT MEM : 16.993004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 188.747027 s ] [ CPU TIME: 15564.696140 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8290385069526237 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.43659237 +# PT2 -0.12854630 0.00022148 +# rPT2 -0.12537508 0.00021602 +# +# E+PT2 -209.56513867 0.00022148 +# E+rPT2 -209.56196745 0.00021602 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.814477954548648E-003 + E = -209.436592371039 + Variance = 0.687307316926380 +/- 1.450590427629426E-003 + PT norm = 0.159040323788776 +/- 1.215657069746145E-004 + PT2 = -0.128546298304767 +/- 2.214839450843527E-004 + rPT2 = -0.125375082948603 +/- 2.160199737599509E-004 + E+PT2 = -209.565138669343 +/- 2.214839450843527E-004 + E+rPT2 = -209.561967453987 +/- 2.160199737599509E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.260394435414 + Vee = 230.337645348228 + Vecp = 0.000000000000000E+000 + T = 209.210580849496 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1458 -209.58571805 + -0.1794 -209.58366685 + -0.2240 -209.58433618 + -0.2753 -209.58490582 + -0.3299 -209.58416382 + -0.3836 -209.58353689 + -0.4341 -209.58276031 + =========== =================== + +* Number of unique alpha determinants 37595 +* Number of unique beta determinants 37591 + +.. >>>>> [ RES MEM : 3.763680 GB ] [ VIRT MEM : 15.133339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.045011 s ] [ CPU TIME: 15780.184492 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6564616113901138 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4365923710 0.003814 0.353E-02 + 1 -209.4505954985 0.003183 0.273E-03 + 2 -209.4510134467 0.003241 0.177E-04 + 3 -209.4510618902 0.003322 0.177E-05 + 4 -209.4510666490 0.003337 0.186E-06 + 5 -209.4510671046 0.003342 0.201E-07 + 6 -209.4510671561 0.003345 0.208E-08 + 7 -209.4510671616 0.003345 0.184E-09 + 8 -209.4510671621 0.003345 0.153E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.063801 GB ] [ VIRT MEM : 15.563038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.085635 s ] [ CPU TIME: 16297.747590 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.761211 GB ] [ VIRT MEM : 15.133339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.112543 s ] [ CPU TIME: 16301.191820 s ] <<<<< .. + +* Energy of state 1 -209.4510671620582 +* S^2 of state 1 0.3345499757893072E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.759872 GB ] [ VIRT MEM : 15.133339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.547931 s ] [ CPU TIME: 16430.845616 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.760616 GB ] [ VIRT MEM : 15.133339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.625428 s ] [ CPU TIME: 16440.766072 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -209.4510671620582 + +.. >>>>> [ RES MEM : 3.800793 GB ] [ VIRT MEM : 15.176315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.697676 s ] [ CPU TIME: 16450.012470 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.800919 GB ] [ VIRT MEM : 15.176315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.702313 s ] [ CPU TIME: 16450.607817 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 407524 +* Number of fragmented tasks 15509 +* Number of threads for PT2 128 +* Memory (Gb) 6.296528382599353 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.567182 0.755E-03 0.642550 0.705E-02 0.021991 0.101E-03 4.9388 + 6 -209.568368 0.701E-03 0.651103 0.540E-02 0.022119 0.115E-03 6.1570 + 8 -209.567728 0.697E-03 0.647212 0.496E-02 0.022008 0.112E-03 7.7922 + 12 -209.566997 0.637E-03 0.641195 0.441E-02 0.021940 0.100E-03 9.3164 + 14 -209.566744 0.557E-03 0.639910 0.378E-02 0.021891 0.903E-04 10.4508 + 18 -209.566882 0.580E-03 0.640570 0.366E-02 0.021926 0.103E-03 11.7279 + 20 -209.566917 0.521E-03 0.640480 0.324E-02 0.021940 0.961E-04 13.2144 + 24 -209.566805 0.445E-03 0.639048 0.288E-02 0.021951 0.802E-04 14.2990 + 28 -209.566701 0.399E-03 0.639192 0.261E-02 0.021915 0.727E-04 15.6098 + 31 -209.566772 0.380E-03 0.639201 0.244E-02 0.021938 0.707E-04 16.8951 + 34 -209.566614 0.370E-03 0.637929 0.242E-02 0.021921 0.677E-04 18.2803 + 39 -209.566490 0.311E-03 0.637771 0.208E-02 0.021877 0.571E-04 19.4614 + 43 -209.566410 0.294E-03 0.637603 0.198E-02 0.021853 0.544E-04 20.9926 + 48 -209.566318 0.266E-03 0.637458 0.180E-02 0.021824 0.493E-04 22.1162 + 52 -209.566585 0.295E-03 0.638734 0.198E-02 0.021879 0.520E-04 23.2000 + 58 -209.566504 0.298E-03 0.638762 0.197E-02 0.021851 0.536E-04 24.2269 + 63 -209.566433 0.292E-03 0.638227 0.190E-02 0.021843 0.522E-04 25.3078 + 71 -209.566434 0.266E-03 0.638263 0.177E-02 0.021842 0.463E-04 26.4267 + 78 -209.566666 0.254E-03 0.639320 0.165E-02 0.021892 0.453E-04 27.5785 + 81 -209.566724 0.247E-03 0.639535 0.160E-02 0.021905 0.444E-04 28.5970 + 85 -209.566870 0.256E-03 0.640415 0.162E-02 0.021930 0.462E-04 30.0828 + 96 -209.566818 0.243E-03 0.639849 0.156E-02 0.021929 0.437E-04 31.1005 + 109 -209.566856 0.219E-03 0.640024 0.139E-02 0.021935 0.396E-04 32.5251 + 111 -209.566911 0.223E-03 0.640345 0.140E-02 0.021946 0.406E-04 34.1760 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.193801924946739E-002 + ------- + +.. >>>>> [ RES MEM : 4.089611 GB ] [ VIRT MEM : 15.460464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.006485 s ] [ CPU TIME: 20968.411287 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.089611 GB ] [ VIRT MEM : 15.460464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 235.022701 s ] [ CPU TIME: 20970.484666 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8460070020963820 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.45106716 +# PT2 -0.11578646 0.00020542 +# rPT2 -0.11330086 0.00020101 +# +# E+PT2 -209.56685362 0.00020542 +# E+rPT2 -209.56436802 0.00020101 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.345499757893072E-003 + E = -209.451067162058 + Variance = 0.639902719466172 +/- 1.274094462669943E-003 + PT norm = 0.148114885306870 +/- 1.285496394728973E-004 + PT2 = -0.115786457485392 +/- 2.054173161253543E-004 + rPT2 = -0.113300861015454 +/- 2.010076073656767E-004 + E+PT2 = -209.566853619544 +/- 2.054173161253543E-004 + E+rPT2 = -209.564368023074 +/- 2.010076073656767E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.252770100336 + Vee = 230.297088251800 + Vecp = 0.000000000000000E+000 + T = 209.229038819826 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1254 -209.58689424 + -0.1458 -209.58615469 + -0.1794 -209.58442511 + -0.2240 -209.58463489 + -0.2753 -209.58499849 + -0.3299 -209.58437558 + -0.3836 -209.58382443 + =========== =================== + +* Number of unique alpha determinants 62076 +* Number of unique beta determinants 62092 + +.. >>>>> [ RES MEM : 3.731575 GB ] [ VIRT MEM : 15.114922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.552279 s ] [ CPU TIME: 21314.017300 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.244029123336077 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4510671621 0.003345 0.249E-02 + 1 -209.4613434635 0.003675 0.261E-03 + 2 -209.4616295076 0.003769 0.185E-04 + 3 -209.4616782836 0.003878 0.231E-05 + 4 -209.4616841091 0.003904 0.274E-06 + 5 -209.4616848112 0.003911 0.324E-07 + 6 -209.4616849003 0.003914 0.405E-08 + 7 -209.4616849111 0.003915 0.438E-09 + 8 -209.4616849123 0.003915 0.442E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.131382 GB ] [ VIRT MEM : 15.759174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.009422 s ] [ CPU TIME: 22391.717029 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.525948 GB ] [ VIRT MEM : 14.899788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.058472 s ] [ CPU TIME: 22397.995190 s ] <<<<< .. + +* Energy of state 1 -209.4616849123046 +* S^2 of state 1 0.3915291334202370E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.497269 GB ] [ VIRT MEM : 14.868889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.265832 s ] [ CPU TIME: 22543.808281 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.358337 GB ] [ VIRT MEM : 14.712975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.440185 s ] [ CPU TIME: 22566.126196 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -209.4616849123046 + +.. >>>>> [ RES MEM : 3.430172 GB ] [ VIRT MEM : 14.790874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.585964 s ] [ CPU TIME: 22584.788170 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.430172 GB ] [ VIRT MEM : 14.790874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.594262 s ] [ CPU TIME: 22585.849950 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 805425 +* Number of fragmented tasks 16309 +* Number of threads for PT2 128 +* Memory (Gb) 12.58444684445858 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.569133 0.979E-03 0.607609 0.982E-02 0.019831 0.111E-03 9.2564 + 4 -209.568545 0.907E-03 0.605381 0.666E-02 0.019678 0.192E-03 11.2388 + 5 -209.567808 0.107E-02 0.600994 0.698E-02 0.019557 0.196E-03 13.4384 + 6 -209.567903 0.858E-03 0.600258 0.546E-02 0.019618 0.176E-03 15.2262 + 7 -209.566881 0.129E-02 0.593580 0.834E-02 0.019452 0.228E-03 17.1866 + 8 -209.566837 0.113E-02 0.593862 0.734E-02 0.019428 0.200E-03 19.4825 + 9 -209.566440 0.109E-02 0.592675 0.662E-02 0.019327 0.211E-03 21.3976 + 11 -209.566424 0.874E-03 0.592055 0.532E-02 0.019334 0.169E-03 22.5239 + 12 -209.566874 0.920E-03 0.594406 0.541E-02 0.019422 0.179E-03 24.2045 + 13 -209.566971 0.850E-03 0.595044 0.501E-02 0.019436 0.165E-03 26.3257 + 15 -209.567231 0.731E-03 0.596281 0.437E-02 0.019493 0.139E-03 28.6080 + 18 -209.567099 0.651E-03 0.595962 0.378E-02 0.019458 0.127E-03 29.8524 + 19 -209.566817 0.684E-03 0.594076 0.407E-02 0.019416 0.128E-03 32.0707 + 20 -209.566882 0.652E-03 0.594912 0.395E-02 0.019411 0.121E-03 33.4690 + 22 -209.567004 0.642E-03 0.595947 0.407E-02 0.019421 0.111E-03 35.1506 + 23 -209.566939 0.617E-03 0.595758 0.389E-02 0.019405 0.107E-03 36.2563 + 26 -209.566852 0.547E-03 0.595311 0.345E-02 0.019386 0.945E-04 37.3718 + 27 -209.566943 0.534E-03 0.595659 0.334E-02 0.019408 0.936E-04 38.6136 + 28 -209.567017 0.520E-03 0.596512 0.333E-02 0.019409 0.902E-04 39.9684 + 29 -209.567005 0.501E-03 0.596623 0.321E-02 0.019401 0.874E-04 41.4072 + 30 -209.567037 0.484E-03 0.596951 0.314E-02 0.019404 0.839E-04 43.2967 + 32 -209.567205 0.470E-03 0.597804 0.303E-02 0.019438 0.822E-04 44.9043 + 34 -209.567586 0.538E-03 0.600364 0.349E-02 0.019495 0.907E-04 46.9996 + 35 -209.567599 0.523E-03 0.600128 0.340E-02 0.019507 0.888E-04 48.1790 + 37 -209.567671 0.510E-03 0.600691 0.331E-02 0.019515 0.862E-04 49.5715 + 40 -209.567794 0.507E-03 0.601665 0.331E-02 0.019529 0.857E-04 51.0876 + 41 -209.567736 0.498E-03 0.601315 0.325E-02 0.019518 0.843E-04 52.1534 + 43 -209.567600 0.470E-03 0.600556 0.305E-02 0.019492 0.794E-04 55.2116 + 47 -209.567707 0.436E-03 0.601443 0.281E-02 0.019503 0.743E-04 57.4866 + 49 -209.567884 0.447E-03 0.602776 0.292E-02 0.019524 0.738E-04 58.9964 + 50 -209.567889 0.438E-03 0.602662 0.286E-02 0.019529 0.725E-04 60.0822 + 54 -209.567866 0.410E-03 0.602508 0.265E-02 0.019524 0.686E-04 63.0015 + 59 -209.567823 0.404E-03 0.602045 0.259E-02 0.019521 0.689E-04 64.0224 + 63 -209.567926 0.388E-03 0.602966 0.253E-02 0.019530 0.651E-04 65.3313 + 67 -209.568093 0.385E-03 0.604107 0.252E-02 0.019556 0.638E-04 66.5395 + 70 -209.568114 0.370E-03 0.604371 0.243E-02 0.019555 0.612E-04 68.5228 + 73 -209.568184 0.360E-03 0.604634 0.235E-02 0.019572 0.604E-04 71.2994 + 77 -209.568231 0.348E-03 0.604763 0.225E-02 0.019585 0.597E-04 73.0795 + 85 -209.568276 0.322E-03 0.605201 0.208E-02 0.019588 0.553E-04 75.1428 + 88 -209.568303 0.312E-03 0.605435 0.201E-02 0.019591 0.539E-04 76.1576 + 89 -209.568332 0.310E-03 0.605551 0.199E-02 0.019598 0.537E-04 77.5217 + 96 -209.568258 0.301E-03 0.604969 0.193E-02 0.019587 0.517E-04 79.5935 + 97 -209.568269 0.298E-03 0.605064 0.192E-02 0.019589 0.512E-04 80.6396 + 103 -209.568178 0.301E-03 0.604279 0.192E-02 0.019580 0.516E-04 83.0778 + 107 -209.568255 0.310E-03 0.604617 0.197E-02 0.019597 0.532E-04 84.1160 + 113 -209.568171 0.294E-03 0.604119 0.187E-02 0.019583 0.505E-04 87.0549 + 122 -209.568089 0.279E-03 0.603510 0.178E-02 0.019572 0.478E-04 89.1773 + 126 -209.568119 0.267E-03 0.603617 0.170E-02 0.019579 0.463E-04 90.3683 + 127 -209.568107 0.265E-03 0.603525 0.168E-02 0.019578 0.459E-04 92.0480 + 134 -209.568113 0.261E-03 0.603543 0.166E-02 0.019580 0.450E-04 93.1294 + 137 -209.568115 0.256E-03 0.603536 0.160E-02 0.019581 0.449E-04 94.8513 + 141 -209.568185 0.251E-03 0.603938 0.158E-02 0.019594 0.442E-04 98.8741 + 155 -209.568292 0.243E-03 0.604352 0.149E-02 0.019618 0.430E-04 101.3624 + 162 -209.568170 0.237E-03 0.603583 0.146E-02 0.019598 0.421E-04 102.3898 + 165 -209.568205 0.235E-03 0.603882 0.145E-02 0.019601 0.416E-04 103.4273 + 167 -209.568270 0.234E-03 0.604129 0.144E-02 0.019617 0.415E-04 105.1026 + 171 -209.568277 0.236E-03 0.604098 0.145E-02 0.019620 0.418E-04 107.6043 + 182 -209.568246 0.223E-03 0.604070 0.136E-02 0.019610 0.397E-04 109.0901 + 190 -209.568216 0.219E-03 0.603882 0.134E-02 0.019605 0.389E-04 110.6514 + 193 -209.568216 0.217E-03 0.603883 0.133E-02 0.019605 0.385E-04 112.0932 + 196 -209.568202 0.214E-03 0.603783 0.131E-02 0.019603 0.380E-04 114.0823 + 207 -209.568228 0.206E-03 0.604086 0.126E-02 0.019604 0.365E-04 115.1221 + 208 -209.568241 0.205E-03 0.604176 0.126E-02 0.019605 0.364E-04 116.5322 + 217 -209.568252 0.204E-03 0.604209 0.125E-02 0.019608 0.362E-04 117.5724 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.960654121153898E-002 + ------- + +.. >>>>> [ RES MEM : 2.976265 GB ] [ VIRT MEM : 14.353672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 374.922614 s ] [ CPU TIME: 37751.924381 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.976276 GB ] [ VIRT MEM : 14.353901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 374.938123 s ] [ CPU TIME: 37753.910193 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8583008779585302 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.46168491 +# PT2 -0.10656439 0.00019414 +# rPT2 -0.10451521 0.00019041 +# +# E+PT2 -209.56824930 0.00019414 +# E+rPT2 -209.56620012 0.00019041 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.915291334202370E-003 + E = -209.461684912305 + Variance = 0.604241931129175 +/- 1.188355775154799E-003 + PT norm = 0.140023359520971 +/- 1.240418612414681E-004 + PT2 = -0.106564389114583 +/- 1.941439700429171E-004 + rPT2 = -0.104515207393588 +/- 1.904106752907128E-004 + E+PT2 = -209.568249301419 +/- 1.941439700429171E-004 + E+rPT2 = -209.566200119698 +/- 1.904106752907128E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.253390374098 + Vee = 230.268218748304 + Vecp = 0.000000000000000E+000 + T = 209.247910846837 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1133 -209.58799496 + -0.1254 -209.58736253 + -0.1458 -209.58658004 + -0.1794 -209.58500519 + -0.2240 -209.58495825 + -0.2753 -209.58517305 + -0.3299 -209.58460558 + =========== =================== + +* Number of unique alpha determinants 99218 +* Number of unique beta determinants 99211 + +.. >>>>> [ RES MEM : 3.067417 GB ] [ VIRT MEM : 14.472408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 379.886821 s ] [ CPU TIME: 38254.155576 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.356869798153639 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4616849123 0.003915 0.214E-02 + 1 -209.4709946577 0.004422 0.168E-03 + 2 -209.4711910768 0.004495 0.126E-04 + 3 -209.4712242020 0.004585 0.185E-05 + 4 -209.4712288132 0.004621 0.255E-06 + 5 -209.4712295069 0.004630 0.333E-07 + 6 -209.4712296027 0.004633 0.497E-08 + 7 -209.4712296160 0.004635 0.596E-09 + 8 -209.4712296177 0.004635 0.699E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.511955 GB ] [ VIRT MEM : 16.460327 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.717059 s ] [ CPU TIME: 40472.415596 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.301025 GB ] [ VIRT MEM : 14.741566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 398.807163 s ] [ CPU TIME: 40483.949641 s ] <<<<< .. + +* Energy of state 1 -209.4712296177166 +* S^2 of state 1 0.4635142712033389E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.117172 GB ] [ VIRT MEM : 14.526703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 408.236252 s ] [ CPU TIME: 40665.024949 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.013340 GB ] [ VIRT MEM : 14.401196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 408.632546 s ] [ CPU TIME: 40715.754583 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -209.4712296177166 + +.. >>>>> [ RES MEM : 3.214790 GB ] [ VIRT MEM : 14.621975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.063649 s ] [ CPU TIME: 40770.937529 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.224358 GB ] [ VIRT MEM : 14.632721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.083815 s ] [ CPU TIME: 40773.517911 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1552792 +* Number of fragmented tasks 16899 +* Number of threads for PT2 128 +* Memory (Gb) 25.16028369911015 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.567091 0.104E-02 0.554807 0.113E-01 0.017257 0.365E-04 41.4767 + 4 -209.567744 0.982E-03 0.559594 0.900E-02 0.017337 0.955E-04 52.0367 + 5 -209.567746 0.757E-03 0.559249 0.686E-02 0.017339 0.739E-04 62.4121 + 6 -209.567587 0.628E-03 0.557950 0.582E-02 0.017319 0.601E-04 72.3702 + 7 -209.567634 0.552E-03 0.558027 0.502E-02 0.017335 0.585E-04 81.1734 + 8 -209.567267 0.609E-03 0.555530 0.504E-02 0.017274 0.813E-04 90.6316 + 9 -209.567575 0.611E-03 0.558125 0.512E-02 0.017308 0.804E-04 101.0723 + 10 -209.567398 0.574E-03 0.557046 0.469E-02 0.017277 0.785E-04 102.3002 + 11 -209.567487 0.522E-03 0.557984 0.434E-02 0.017280 0.688E-04 106.1475 + 12 -209.568086 0.775E-03 0.561551 0.538E-02 0.017381 0.121E-03 113.8571 + 13 -209.568776 0.100E-02 0.565510 0.639E-02 0.017498 0.163E-03 117.9007 + 14 -209.569041 0.964E-03 0.565806 0.591E-02 0.017585 0.175E-03 128.5487 + 15 -209.568867 0.907E-03 0.565208 0.549E-02 0.017544 0.167E-03 131.7319 + 16 -209.569280 0.946E-03 0.567753 0.575E-02 0.017613 0.171E-03 133.9817 + 18 -209.569095 0.861E-03 0.566466 0.526E-02 0.017586 0.154E-03 140.2129 + 19 -209.569084 0.814E-03 0.566381 0.497E-02 0.017583 0.146E-03 150.4581 + 20 -209.568783 0.819E-03 0.564678 0.499E-02 0.017528 0.147E-03 157.1048 + 22 -209.569015 0.775E-03 0.566426 0.472E-02 0.017559 0.139E-03 161.9523 + 23 -209.569191 0.761E-03 0.567515 0.461E-02 0.017587 0.137E-03 165.5338 + 24 -209.569093 0.735E-03 0.567037 0.444E-02 0.017567 0.133E-03 168.0791 + 25 -209.568991 0.712E-03 0.566460 0.430E-02 0.017549 0.128E-03 169.5125 + 26 -209.568724 0.735E-03 0.564842 0.444E-02 0.017505 0.131E-03 172.2892 + 27 -209.568742 0.707E-03 0.564853 0.427E-02 0.017508 0.126E-03 179.5482 + 28 -209.568775 0.682E-03 0.565026 0.412E-02 0.017515 0.122E-03 188.5124 + 29 -209.568746 0.658E-03 0.564787 0.396E-02 0.017512 0.118E-03 193.6024 + 30 -209.568786 0.637E-03 0.565040 0.384E-02 0.017519 0.114E-03 201.9208 + 32 -209.568683 0.602E-03 0.564362 0.363E-02 0.017502 0.108E-03 208.6058 + 33 -209.568797 0.595E-03 0.565085 0.360E-02 0.017521 0.106E-03 211.9096 + 34 -209.568759 0.583E-03 0.564755 0.354E-02 0.017517 0.103E-03 217.6546 + 35 -209.568841 0.572E-03 0.565054 0.345E-02 0.017538 0.102E-03 222.7479 + 36 -209.569019 0.584E-03 0.566099 0.351E-02 0.017571 0.105E-03 225.4564 + 37 -209.569151 0.583E-03 0.566785 0.349E-02 0.017597 0.106E-03 233.1625 + 41 -209.568962 0.537E-03 0.565244 0.329E-02 0.017574 0.959E-04 239.7446 + 42 -209.568879 0.530E-03 0.564873 0.323E-02 0.017556 0.954E-04 248.8145 + 43 -209.568918 0.519E-03 0.565213 0.316E-02 0.017558 0.931E-04 250.8347 + 44 -209.568958 0.508E-03 0.565553 0.310E-02 0.017561 0.910E-04 253.5269 + 45 -209.569087 0.514E-03 0.566333 0.313E-02 0.017583 0.917E-04 254.9570 + 47 -209.569062 0.492E-03 0.566494 0.299E-02 0.017571 0.890E-04 262.4831 + 48 -209.569086 0.482E-03 0.566708 0.293E-02 0.017574 0.871E-04 265.0593 + 50 -209.569098 0.461E-03 0.567016 0.281E-02 0.017567 0.826E-04 270.4918 + 51 -209.569080 0.452E-03 0.566927 0.276E-02 0.017564 0.810E-04 273.0752 + 52 -209.569011 0.449E-03 0.566574 0.274E-02 0.017550 0.799E-04 274.6285 + 53 -209.569103 0.450E-03 0.567168 0.275E-02 0.017565 0.797E-04 276.4985 + 54 -209.569079 0.442E-03 0.567050 0.270E-02 0.017559 0.784E-04 278.4467 + 55 -209.569107 0.435E-03 0.567340 0.267E-02 0.017562 0.770E-04 281.2387 + 58 -209.568986 0.417E-03 0.566653 0.254E-02 0.017540 0.744E-04 285.9341 + 60 -209.569012 0.404E-03 0.566794 0.246E-02 0.017545 0.720E-04 288.7199 + 61 -209.568952 0.402E-03 0.566434 0.245E-02 0.017534 0.716E-04 291.0997 + 62 -209.569094 0.420E-03 0.567442 0.261E-02 0.017556 0.735E-04 292.8876 + 63 -209.569076 0.414E-03 0.567327 0.257E-02 0.017553 0.724E-04 296.2882 + 64 -209.569183 0.411E-03 0.567980 0.256E-02 0.017570 0.712E-04 297.8448 + 67 -209.569115 0.402E-03 0.567636 0.250E-02 0.017557 0.695E-04 299.7189 + 68 -209.569112 0.396E-03 0.567604 0.246E-02 0.017556 0.685E-04 303.8940 + 70 -209.569058 0.387E-03 0.567318 0.240E-02 0.017546 0.669E-04 305.1233 + 71 -209.568995 0.381E-03 0.567089 0.237E-02 0.017531 0.659E-04 307.7253 + 74 -209.568931 0.372E-03 0.566567 0.231E-02 0.017524 0.642E-04 314.2636 + 75 -209.568915 0.367E-03 0.566401 0.229E-02 0.017523 0.634E-04 315.4794 + 76 -209.568960 0.365E-03 0.566632 0.227E-02 0.017531 0.632E-04 320.5338 + 78 -209.569010 0.369E-03 0.567034 0.227E-02 0.017538 0.643E-04 321.5956 + 79 -209.568978 0.366E-03 0.566924 0.224E-02 0.017531 0.639E-04 324.6365 + 80 -209.569040 0.366E-03 0.567301 0.225E-02 0.017541 0.640E-04 325.6843 + 82 -209.569017 0.358E-03 0.567289 0.220E-02 0.017533 0.627E-04 329.8238 + 83 -209.568996 0.348E-03 0.567024 0.214E-02 0.017534 0.612E-04 331.1110 + 85 -209.568925 0.344E-03 0.566603 0.212E-02 0.017522 0.604E-04 334.2356 + 86 -209.568882 0.343E-03 0.566284 0.212E-02 0.017516 0.599E-04 335.7547 + 87 -209.568829 0.343E-03 0.565965 0.212E-02 0.017507 0.599E-04 340.0344 + 90 -209.568812 0.334E-03 0.565763 0.208E-02 0.017507 0.579E-04 341.0494 + 91 -209.568748 0.326E-03 0.565411 0.203E-02 0.017495 0.567E-04 344.9347 + 92 -209.568773 0.323E-03 0.565645 0.202E-02 0.017497 0.561E-04 347.1019 + 93 -209.568755 0.320E-03 0.565564 0.200E-02 0.017493 0.556E-04 348.2739 + 95 -209.568816 0.325E-03 0.566028 0.203E-02 0.017501 0.563E-04 350.6857 + 96 -209.568778 0.324E-03 0.565800 0.202E-02 0.017495 0.561E-04 352.3760 + 97 -209.568800 0.322E-03 0.565939 0.201E-02 0.017498 0.556E-04 354.7584 + 98 -209.568796 0.318E-03 0.565908 0.199E-02 0.017497 0.551E-04 356.5718 + 103 -209.568854 0.313E-03 0.566092 0.195E-02 0.017513 0.544E-04 361.2047 + 104 -209.568838 0.310E-03 0.565934 0.194E-02 0.017512 0.539E-04 364.8430 + 107 -209.568768 0.309E-03 0.565523 0.192E-02 0.017500 0.534E-04 366.5852 + 109 -209.568707 0.306E-03 0.565232 0.190E-02 0.017487 0.532E-04 368.5631 + 111 -209.568657 0.303E-03 0.564961 0.188E-02 0.017478 0.527E-04 371.3424 + 112 -209.568675 0.301E-03 0.565109 0.187E-02 0.017480 0.523E-04 373.2627 + 114 -209.568660 0.296E-03 0.565046 0.184E-02 0.017477 0.514E-04 375.2168 + 115 -209.568625 0.296E-03 0.564877 0.183E-02 0.017470 0.514E-04 376.7319 + 118 -209.568678 0.296E-03 0.565268 0.185E-02 0.017477 0.508E-04 379.3276 + 120 -209.568686 0.291E-03 0.565287 0.182E-02 0.017479 0.500E-04 382.1096 + 123 -209.568673 0.285E-03 0.565210 0.178E-02 0.017476 0.491E-04 385.4345 + 125 -209.568688 0.281E-03 0.565371 0.176E-02 0.017477 0.484E-04 388.2593 + 126 -209.568718 0.280E-03 0.565517 0.175E-02 0.017483 0.484E-04 389.8371 + 127 -209.568675 0.280E-03 0.565261 0.176E-02 0.017477 0.481E-04 391.7606 + 129 -209.568673 0.276E-03 0.565298 0.173E-02 0.017475 0.474E-04 394.1908 + 133 -209.568695 0.270E-03 0.565442 0.170E-02 0.017479 0.462E-04 395.6646 + 134 -209.568715 0.269E-03 0.565596 0.170E-02 0.017482 0.459E-04 399.7206 + 138 -209.568849 0.272E-03 0.566279 0.171E-02 0.017508 0.466E-04 401.8680 + 139 -209.568838 0.271E-03 0.566216 0.170E-02 0.017505 0.463E-04 404.5759 + 141 -209.568902 0.271E-03 0.566603 0.170E-02 0.017517 0.465E-04 406.3079 + 145 -209.568882 0.262E-03 0.566540 0.164E-02 0.017511 0.451E-04 409.0065 + 146 -209.568927 0.264E-03 0.566785 0.164E-02 0.017519 0.456E-04 412.1047 + 148 -209.568935 0.260E-03 0.566817 0.162E-02 0.017521 0.450E-04 413.7133 + 149 -209.568973 0.261E-03 0.567028 0.162E-02 0.017528 0.453E-04 415.6426 + 152 -209.568980 0.257E-03 0.567103 0.158E-02 0.017528 0.449E-04 417.7905 + 153 -209.568997 0.256E-03 0.567238 0.157E-02 0.017530 0.447E-04 418.9721 + 155 -209.569018 0.254E-03 0.567395 0.156E-02 0.017532 0.442E-04 422.1397 + 156 -209.569022 0.252E-03 0.567417 0.155E-02 0.017534 0.440E-04 423.6492 + 158 -209.569011 0.245E-03 0.567295 0.151E-02 0.017533 0.429E-04 425.8510 + 160 -209.569044 0.243E-03 0.567435 0.149E-02 0.017540 0.428E-04 428.0558 + 162 -209.569048 0.244E-03 0.567515 0.150E-02 0.017539 0.426E-04 429.3995 + 163 -209.569063 0.243E-03 0.567559 0.149E-02 0.017543 0.426E-04 431.7464 + 167 -209.569083 0.238E-03 0.567732 0.146E-02 0.017545 0.420E-04 433.8256 + 168 -209.569078 0.237E-03 0.567690 0.146E-02 0.017544 0.417E-04 435.6556 + 170 -209.569091 0.233E-03 0.567789 0.144E-02 0.017546 0.411E-04 437.5146 + 171 -209.569073 0.233E-03 0.567682 0.143E-02 0.017543 0.409E-04 439.4080 + 173 -209.569126 0.235E-03 0.567923 0.144E-02 0.017554 0.415E-04 442.9781 + 176 -209.569076 0.233E-03 0.567620 0.142E-02 0.017545 0.412E-04 445.5982 + 178 -209.569120 0.232E-03 0.567799 0.142E-02 0.017555 0.411E-04 446.8820 + 180 -209.569090 0.231E-03 0.567608 0.141E-02 0.017550 0.409E-04 448.2166 + 182 -209.569048 0.231E-03 0.567403 0.140E-02 0.017542 0.409E-04 449.8800 + 184 -209.569044 0.230E-03 0.567355 0.140E-02 0.017542 0.407E-04 452.0638 + 186 -209.569044 0.228E-03 0.567326 0.138E-02 0.017543 0.403E-04 453.1484 + 187 -209.569042 0.226E-03 0.567312 0.138E-02 0.017543 0.401E-04 457.5004 + 193 -209.569045 0.219E-03 0.567310 0.133E-02 0.017543 0.389E-04 459.2933 + 194 -209.569023 0.219E-03 0.567188 0.133E-02 0.017539 0.389E-04 461.0319 + 196 -209.569016 0.217E-03 0.567171 0.132E-02 0.017537 0.385E-04 463.0525 + 198 -209.569021 0.216E-03 0.567203 0.131E-02 0.017538 0.383E-04 464.0529 + 199 -209.569011 0.215E-03 0.567105 0.131E-02 0.017537 0.381E-04 465.1745 + 202 -209.569036 0.212E-03 0.567301 0.129E-02 0.017540 0.375E-04 466.4717 + 203 -209.569032 0.211E-03 0.567291 0.129E-02 0.017539 0.373E-04 467.7036 + 207 -209.569030 0.207E-03 0.567234 0.126E-02 0.017540 0.367E-04 470.7226 + 208 -209.569056 0.208E-03 0.567393 0.127E-02 0.017544 0.368E-04 472.3503 + 213 -209.569129 0.205E-03 0.567812 0.125E-02 0.017558 0.360E-04 473.3653 + 215 -209.569122 0.203E-03 0.567810 0.124E-02 0.017555 0.357E-04 475.1526 + 216 -209.569121 0.202E-03 0.567795 0.124E-02 0.017555 0.356E-04 476.5609 + 218 -209.569118 0.200E-03 0.567775 0.123E-02 0.017555 0.353E-04 478.8635 + 221 -209.569097 0.199E-03 0.567627 0.122E-02 0.017552 0.350E-04 481.1082 + 223 -209.569062 0.199E-03 0.567429 0.122E-02 0.017546 0.350E-04 482.7726 + 226 -209.569145 0.199E-03 0.567996 0.123E-02 0.017558 0.347E-04 484.7522 + 228 -209.569166 0.198E-03 0.568112 0.122E-02 0.017562 0.347E-04 486.5828 + 229 -209.569181 0.198E-03 0.568189 0.122E-02 0.017565 0.347E-04 489.4341 + 231 -209.569235 0.200E-03 0.568502 0.123E-02 0.017574 0.351E-04 491.8745 + 235 -209.569254 0.201E-03 0.568632 0.123E-02 0.017577 0.352E-04 495.8152 + 242 -209.569238 0.200E-03 0.568506 0.122E-02 0.017576 0.350E-04 497.3028 + 245 -209.569228 0.200E-03 0.568407 0.123E-02 0.017575 0.349E-04 500.1967 + 250 -209.569212 0.192E-03 0.568307 0.117E-02 0.017572 0.338E-04 502.6455 + 251 -209.569209 0.191E-03 0.568312 0.117E-02 0.017571 0.337E-04 505.1868 + 254 -209.569205 0.190E-03 0.568246 0.116E-02 0.017572 0.333E-04 506.4864 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.757258086357415E-002 + ------- + +.. >>>>> [ RES MEM : 4.094734 GB ] [ VIRT MEM : 15.625946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 922.907642 s ] [ CPU TIME: 105901.556768 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.094734 GB ] [ VIRT MEM : 15.625946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 922.934648 s ] [ CPU TIME: 105905.013400 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8696873326484609 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.47122962 +# PT2 -0.09798051 0.00018762 +# rPT2 -0.09628847 0.00018438 +# +# E+PT2 -209.56921013 0.00018762 +# E+rPT2 -209.56751809 0.00018438 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.635142712033389E-003 + E = -209.471229617717 + Variance = 0.568274594984237 +/- 1.146312702617492E-003 + PT norm = 0.132561611575803 +/- 1.245249197378694E-004 + PT2 = -9.798050959357710E-002 +/- 1.876208737890421E-004 + rPT2 = -9.628847262219356E-002 +/- 1.843808268003995E-004 + E+PT2 = -209.569210127310 +/- 1.876208737890421E-004 + E+rPT2 = -209.567518090339 +/- 1.843808268003995E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.257863549394 + Vee = 230.244437297830 + Vecp = 0.000000000000000E+000 + T = 209.266620767195 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1045 -209.58294406 + -0.1133 -209.58544327 + -0.1254 -209.58622048 + -0.1458 -209.58617918 + -0.1794 -209.58507572 + -0.2240 -209.58501036 + -0.2753 -209.58518217 + =========== =================== + +* Number of unique alpha determinants 157705 +* Number of unique beta determinants 157688 + +.. >>>>> [ RES MEM : 3.243847 GB ] [ VIRT MEM : 15.063919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 930.314816 s ] [ CPU TIME: 106762.791407 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.499801702797413 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4712296177 0.004635 0.203E-02 + 1 -209.4804989458 0.005070 0.156E-03 + 2 -209.4806709626 0.005119 0.799E-05 + 3 -209.4806947059 0.005186 0.110E-05 + 4 -209.4806978032 0.005209 0.160E-06 + 5 -209.4806982604 0.005211 0.240E-07 + 6 -209.4806983291 0.005211 0.392E-08 + 7 -209.4806983395 0.005211 0.523E-09 + 8 -209.4806983410 0.005211 0.676E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.783085 GB ] [ VIRT MEM : 18.621288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 971.685225 s ] [ CPU TIME: 111353.500407 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.283039 GB ] [ VIRT MEM : 15.097836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 971.888806 s ] [ CPU TIME: 111372.942001 s ] <<<<< .. + +* Energy of state 1 -209.4806983409713 +* S^2 of state 1 0.5210582691362020E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.052723 GB ] [ VIRT MEM : 14.861465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 984.267549 s ] [ CPU TIME: 111583.211665 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.094433 GB ] [ VIRT MEM : 14.820278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.070363 s ] [ CPU TIME: 111674.556680 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -209.4806983409713 + +.. >>>>> [ RES MEM : 3.417698 GB ] [ VIRT MEM : 15.104393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.843167 s ] [ CPU TIME: 111770.534724 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.437336 GB ] [ VIRT MEM : 15.125881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.881811 s ] [ CPU TIME: 111775.480609 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 +* Number of tasks 3028945 +* Number of fragmented tasks 17353 +* Number of threads for PT2 128 +* Memory (Gb) 36.95198217131198 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.572095 0.226E-02 0.542486 0.140E-01 0.015947 0.390E-03 129.5644 + 4 -209.571542 0.166E-02 0.537757 0.108E-01 0.015895 0.273E-03 156.2564 + 5 -209.571978 0.134E-02 0.542256 0.957E-02 0.015923 0.208E-03 185.2244 + 6 -209.572277 0.111E-02 0.544452 0.792E-02 0.015969 0.174E-03 216.5657 + 7 -209.572300 0.947E-03 0.543842 0.671E-02 0.015994 0.152E-03 242.1339 + 8 -209.572400 0.802E-03 0.544471 0.569E-02 0.016012 0.129E-03 270.8934 + 9 -209.571914 0.865E-03 0.542153 0.554E-02 0.015911 0.154E-03 297.5698 + 10 -209.571354 0.940E-03 0.538938 0.582E-02 0.015811 0.167E-03 304.4181 + 11 -209.570915 0.960E-03 0.536332 0.589E-02 0.015740 0.168E-03 312.5477 + 12 -209.571187 0.917E-03 0.538108 0.566E-02 0.015787 0.160E-03 332.8680 + 13 -209.570723 0.966E-03 0.535380 0.590E-02 0.015709 0.167E-03 341.0926 + 14 -209.570846 0.879E-03 0.535048 0.541E-02 0.015761 0.158E-03 363.3912 + 15 -209.571336 0.958E-03 0.538087 0.591E-02 0.015840 0.167E-03 381.0408 + 16 -209.571139 0.913E-03 0.536891 0.560E-02 0.015804 0.160E-03 382.1505 + 17 -209.571196 0.858E-03 0.537467 0.529E-02 0.015807 0.150E-03 386.7675 + 18 -209.571201 0.809E-03 0.537836 0.500E-02 0.015799 0.141E-03 406.7484 + 19 -209.571388 0.794E-03 0.538963 0.491E-02 0.015835 0.139E-03 428.8405 + 20 -209.571072 0.818E-03 0.536806 0.514E-02 0.015787 0.141E-03 450.5684 + 21 -209.571141 0.781E-03 0.537600 0.495E-02 0.015789 0.134E-03 454.4867 + 22 -209.571753 0.968E-03 0.540751 0.570E-02 0.015909 0.176E-03 469.0172 + 23 -209.571947 0.955E-03 0.541805 0.558E-02 0.015945 0.175E-03 471.6908 + 24 -209.571857 0.918E-03 0.541351 0.536E-02 0.015928 0.168E-03 481.4659 + 25 -209.571863 0.880E-03 0.541320 0.514E-02 0.015930 0.161E-03 484.9121 + 26 -209.571689 0.863E-03 0.540209 0.506E-02 0.015900 0.158E-03 489.0748 + 27 -209.571635 0.832E-03 0.539679 0.490E-02 0.015898 0.152E-03 511.4296 + 28 -209.571618 0.795E-03 0.539425 0.470E-02 0.015898 0.145E-03 529.5558 + 29 -209.571715 0.773E-03 0.540035 0.457E-02 0.015912 0.140E-03 552.6420 + 30 -209.571634 0.751E-03 0.539617 0.444E-02 0.015897 0.136E-03 570.8591 + 31 -209.571385 0.769E-03 0.538168 0.453E-02 0.015852 0.139E-03 575.0267 + 32 -209.571342 0.745E-03 0.538078 0.439E-02 0.015841 0.135E-03 595.3659 + 33 -209.571149 0.740E-03 0.536819 0.436E-02 0.015811 0.134E-03 599.5432 + 34 -209.571227 0.722E-03 0.537169 0.424E-02 0.015827 0.131E-03 621.9099 + 35 -209.571086 0.715E-03 0.536282 0.422E-02 0.015805 0.129E-03 630.5912 + 36 -209.571107 0.703E-03 0.536256 0.415E-02 0.015812 0.127E-03 636.5214 + 37 -209.571099 0.684E-03 0.536267 0.404E-02 0.015810 0.124E-03 645.3315 + 38 -209.571154 0.668E-03 0.536755 0.396E-02 0.015815 0.120E-03 649.8871 + 39 -209.571139 0.651E-03 0.536465 0.387E-02 0.015819 0.117E-03 654.2464 + 40 -209.571023 0.645E-03 0.535697 0.385E-02 0.015802 0.115E-03 662.3926 + 41 -209.571028 0.636E-03 0.536161 0.382E-02 0.015791 0.114E-03 681.3317 + 42 -209.570971 0.624E-03 0.535858 0.374E-02 0.015779 0.112E-03 697.6426 + 43 -209.571030 0.612E-03 0.536383 0.369E-02 0.015786 0.110E-03 716.8083 + 45 -209.571228 0.599E-03 0.537595 0.362E-02 0.015819 0.107E-03 722.3292 + 46 -209.571094 0.601E-03 0.536733 0.365E-02 0.015797 0.107E-03 726.6717 + 47 -209.571007 0.594E-03 0.536181 0.361E-02 0.015784 0.105E-03 741.2983 + 48 -209.570951 0.586E-03 0.535976 0.357E-02 0.015770 0.104E-03 749.0578 + 49 -209.570957 0.574E-03 0.536108 0.350E-02 0.015769 0.101E-03 754.9190 + 50 -209.570819 0.579E-03 0.535221 0.354E-02 0.015748 0.102E-03 769.2954 + 51 -209.570781 0.569E-03 0.534955 0.348E-02 0.015743 0.998E-04 772.9940 + 52 -209.570685 0.566E-03 0.534281 0.348E-02 0.015729 0.988E-04 777.1955 + 53 -209.570583 0.565E-03 0.533642 0.347E-02 0.015712 0.984E-04 781.8939 + 54 -209.570528 0.548E-03 0.533314 0.337E-02 0.015702 0.958E-04 790.3577 + 55 -209.570589 0.542E-03 0.533602 0.332E-02 0.015714 0.948E-04 795.5208 + 56 -209.570553 0.533E-03 0.533441 0.326E-02 0.015707 0.934E-04 799.9208 + 57 -209.570586 0.525E-03 0.533647 0.321E-02 0.015713 0.919E-04 801.3733 + 58 -209.570612 0.516E-03 0.533864 0.316E-02 0.015716 0.904E-04 810.4765 + 59 -209.570659 0.509E-03 0.534280 0.313E-02 0.015720 0.889E-04 812.3929 + 60 -209.570597 0.505E-03 0.533961 0.310E-02 0.015708 0.882E-04 815.0664 + 61 -209.570570 0.492E-03 0.533842 0.302E-02 0.015702 0.856E-04 821.3685 + 62 -209.570504 0.488E-03 0.533348 0.302E-02 0.015694 0.847E-04 826.3721 + 63 -209.570474 0.481E-03 0.533067 0.298E-02 0.015691 0.834E-04 833.9334 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0.116E-02 0.015715 0.341E-04 1476.4267 + 337 -209.570543 0.193E-03 0.532910 0.116E-02 0.015720 0.341E-04 1479.8282 + 342 -209.570524 0.191E-03 0.532817 0.114E-02 0.015716 0.338E-04 1481.4144 + 343 -209.570518 0.190E-03 0.532782 0.114E-02 0.015715 0.337E-04 1482.6734 + 344 -209.570525 0.190E-03 0.532839 0.114E-02 0.015716 0.336E-04 1484.7041 + 346 -209.570531 0.189E-03 0.532887 0.113E-02 0.015716 0.334E-04 1487.4202 + 347 -209.570526 0.189E-03 0.532853 0.113E-02 0.015716 0.333E-04 1489.4331 + 350 -209.570518 0.187E-03 0.532802 0.112E-02 0.015714 0.331E-04 1493.2802 + 351 -209.570510 0.187E-03 0.532735 0.112E-02 0.015713 0.330E-04 1495.1945 + 353 -209.570510 0.186E-03 0.532737 0.111E-02 0.015713 0.329E-04 1498.2148 + 356 -209.570505 0.185E-03 0.532701 0.111E-02 0.015712 0.327E-04 1500.6991 + 358 -209.570481 0.184E-03 0.532630 0.110E-02 0.015707 0.325E-04 1502.8476 + 360 -209.570496 0.185E-03 0.532691 0.110E-02 0.015710 0.326E-04 1506.8957 + 361 -209.570491 0.184E-03 0.532670 0.110E-02 0.015709 0.325E-04 1508.7383 + 363 -209.570489 0.183E-03 0.532680 0.110E-02 0.015708 0.324E-04 1511.3377 + 364 -209.570481 0.183E-03 0.532637 0.109E-02 0.015706 0.323E-04 1514.3743 + 367 -209.570464 0.183E-03 0.532555 0.109E-02 0.015703 0.323E-04 1516.1259 + 371 -209.570430 0.182E-03 0.532368 0.109E-02 0.015696 0.321E-04 1523.4989 + 373 -209.570424 0.182E-03 0.532355 0.109E-02 0.015695 0.321E-04 1524.6514 + 374 -209.570441 0.182E-03 0.532441 0.109E-02 0.015698 0.321E-04 1529.1021 + 379 -209.570447 0.180E-03 0.532489 0.107E-02 0.015699 0.317E-04 1533.7578 + 380 -209.570452 0.179E-03 0.532523 0.107E-02 0.015700 0.317E-04 1536.9278 + 381 -209.570441 0.179E-03 0.532448 0.107E-02 0.015698 0.316E-04 1541.9618 + 387 -209.570460 0.178E-03 0.532544 0.106E-02 0.015701 0.315E-04 1543.7923 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.570087300298365E-002 + ------- + +.. >>>>> [ RES MEM : 4.407246 GB ] [ VIRT MEM : 16.063309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2541.279306 s ] [ CPU TIME: 309286.006952 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.446209 GB ] [ VIRT MEM : 16.106285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2541.338411 s ] [ CPU TIME: 309293.572340 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8806506976552556 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.48069834 +# PT2 -0.08976052 0.00017765 +# rPT2 -0.08837298 0.00017491 +# +# E+PT2 -209.57045886 0.00017765 +# E+rPT2 -209.56907132 0.00017491 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.210582691362020E-003 + E = -209.480698340971 + Variance = 0.532552049883012 +/- 1.060633581602081E-003 + PT norm = 0.125303124474147 +/- 1.253218261933295E-004 + PT2 = -8.976051520198898E-002 +/- 1.776514725995697E-004 + rPT2 = -8.837298223108379E-002 +/- 1.749053065932019E-004 + E+PT2 = -209.570458856173 +/- 1.776514725995697E-004 + E+rPT2 = -209.569071323202 +/- 1.749053065932019E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.264970752789 + Vee = 230.222175101445 + Vecp = 0.000000000000000E+000 + T = 209.286521443721 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0963 -209.58641249 + -0.1045 -209.58473056 + -0.1133 -209.58549996 + -0.1254 -209.58600340 + -0.1458 -209.58606156 + -0.1794 -209.58519872 + -0.2240 -209.58509996 + =========== =================== + +* Number of unique alpha determinants 254006 +* Number of unique beta determinants 254019 + +.. >>>>> [ RES MEM : 5.239002 GB ] [ VIRT MEM : 17.572899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2557.616731 s ] [ CPU TIME: 311111.514828 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.677222535014153 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4806983410 0.005211 0.201E-02 + 1 -209.4902650090 0.005481 0.224E-03 + 2 -209.4904540788 0.005536 0.109E-04 + 3 -209.4904828834 0.005586 0.103E-05 + 4 -209.4904858854 0.005607 0.166E-06 + 5 -209.4904863600 0.005606 0.250E-07 + 6 -209.4904864324 0.005604 0.447E-08 + 7 -209.4904864451 0.005603 0.807E-09 + 8 -209.4904864474 0.005602 0.140E-09 + 9 -209.4904864478 0.005602 0.237E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.019135 GB ] [ VIRT MEM : 24.110180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2667.885773 s ] [ CPU TIME: 323321.701743 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.784714 GB ] [ VIRT MEM : 17.063290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2668.327872 s ] [ CPU TIME: 323336.908977 s ] <<<<< .. + +* Energy of state 1 -209.4904864478360 +* S^2 of state 1 0.5601584348250005E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.768520 GB ] [ VIRT MEM : 17.063290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2693.856287 s ] [ CPU TIME: 323684.429872 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.882488 GB ] [ VIRT MEM : 17.173759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2695.437700 s ] [ CPU TIME: 323831.910530 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -209.4904864478360 + +.. >>>>> [ RES MEM : 5.549931 GB ] [ VIRT MEM : 17.876717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2697.269909 s ] [ CPU TIME: 324058.035782 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.551033 GB ] [ VIRT MEM : 17.876717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2697.346914 s ] [ CPU TIME: 324062.234966 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 +* Number of tasks 5909689 +* Number of fragmented tasks 17669 +* Number of threads for PT2 128 +* Memory (Gb) 37.25519716188312 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.575843 0.220E-02 0.517863 0.135E-01 0.014587 0.404E-03 302.7876 + 4 -209.574963 0.174E-02 0.515044 0.940E-02 0.014375 0.354E-03 380.3685 + 5 -209.572768 0.269E-02 0.500309 0.173E-01 0.014041 0.445E-03 450.1929 + 6 -209.571905 0.236E-02 0.496135 0.147E-01 0.013865 0.404E-03 522.8301 + 7 -209.571618 0.199E-02 0.494587 0.124E-01 0.013811 0.341E-03 583.9749 + 8 -209.570986 0.183E-02 0.490945 0.112E-01 0.013695 0.317E-03 648.6936 + 9 -209.570638 0.165E-02 0.489208 0.100E-01 0.013624 0.289E-03 716.4527 + 10 -209.570452 0.148E-02 0.488777 0.895E-02 0.013575 0.262E-03 731.7239 + 11 -209.570472 0.134E-02 0.487909 0.812E-02 0.013604 0.238E-03 743.3743 + 12 -209.570192 0.125E-02 0.486445 0.754E-02 0.013552 0.223E-03 788.8353 + 13 -209.570697 0.127E-02 0.489613 0.767E-02 0.013636 0.224E-03 812.9507 + 14 -209.570780 0.117E-02 0.489741 0.709E-02 0.013658 0.208E-03 872.5364 + 15 -209.570648 0.110E-02 0.488878 0.662E-02 0.013637 0.195E-03 910.9080 + 17 -209.570769 0.971E-03 0.489583 0.586E-02 0.013654 0.173E-03 929.8492 + 18 -209.570708 0.917E-03 0.489205 0.553E-02 0.013643 0.163E-03 960.8286 + 19 -209.570472 0.894E-03 0.488109 0.532E-02 0.013595 0.161E-03 1019.7439 + 20 -209.570757 0.896E-03 0.489477 0.523E-02 0.013651 0.163E-03 1068.4140 + 21 -209.570754 0.851E-03 0.489570 0.498E-02 0.013648 0.155E-03 1077.3236 + 22 -209.570848 0.817E-03 0.489945 0.476E-02 0.013669 0.149E-03 1107.2198 + 23 -209.570762 0.788E-03 0.489419 0.459E-02 0.013654 0.144E-03 1127.5469 + 24 -209.570936 0.774E-03 0.490495 0.453E-02 0.013682 0.141E-03 1162.2129 + 25 -209.571351 0.853E-03 0.492992 0.502E-02 0.013754 0.153E-03 1185.5012 + 26 -209.571556 0.845E-03 0.493943 0.492E-02 0.013796 0.153E-03 1188.1197 + 27 -209.571465 0.818E-03 0.493521 0.475E-02 0.013778 0.148E-03 1238.4339 + 28 -209.571343 0.801E-03 0.492958 0.463E-02 0.013753 0.146E-03 1286.7673 + 29 -209.571521 0.793E-03 0.493933 0.457E-02 0.013784 0.144E-03 1341.1110 + 30 -209.571412 0.774E-03 0.493284 0.446E-02 0.013766 0.141E-03 1376.3080 + 31 -209.571265 0.763E-03 0.492311 0.443E-02 0.013744 0.138E-03 1390.4576 + 32 -209.571194 0.742E-03 0.491679 0.433E-02 0.013737 0.133E-03 1440.1467 + 33 -209.571155 0.722E-03 0.491518 0.423E-02 0.013729 0.129E-03 1455.8152 + 34 -209.571097 0.703E-03 0.490945 0.414E-02 0.013725 0.126E-03 1508.4876 + 35 -209.571152 0.685E-03 0.491245 0.403E-02 0.013735 0.122E-03 1528.7104 + 36 -209.571189 0.666E-03 0.491311 0.392E-02 0.013746 0.119E-03 1546.5988 + 37 -209.571180 0.647E-03 0.491123 0.381E-02 0.013748 0.116E-03 1560.5718 + 38 -209.571019 0.650E-03 0.490103 0.385E-02 0.013721 0.116E-03 1569.0126 + 39 -209.571239 0.671E-03 0.491238 0.392E-02 0.013764 0.120E-03 1591.2612 + 40 -209.571491 0.701E-03 0.492470 0.402E-02 0.013813 0.127E-03 1611.0226 + 41 -209.571529 0.684E-03 0.492493 0.391E-02 0.013826 0.125E-03 1653.1196 + 42 -209.571568 0.668E-03 0.492660 0.382E-02 0.013834 0.122E-03 1692.4775 + 43 -209.571607 0.654E-03 0.492839 0.373E-02 0.013843 0.119E-03 1728.9100 + 44 -209.571808 0.670E-03 0.493808 0.378E-02 0.013883 0.123E-03 1739.2465 + 45 -209.571781 0.655E-03 0.493717 0.371E-02 0.013876 0.120E-03 1761.2937 + 46 -209.571858 0.645E-03 0.494235 0.366E-02 0.013889 0.118E-03 1767.1502 + 47 -209.572060 0.663E-03 0.495578 0.383E-02 0.013920 0.120E-03 1807.7644 + 48 -209.572054 0.648E-03 0.495533 0.373E-02 0.013919 0.117E-03 1819.9161 + 49 -209.572031 0.635E-03 0.495397 0.365E-02 0.013916 0.115E-03 1834.9242 + 50 -209.572151 0.633E-03 0.496181 0.367E-02 0.013935 0.114E-03 1861.7691 + 51 -209.572194 0.622E-03 0.496401 0.360E-02 0.013944 0.112E-03 1880.2344 + 52 -209.572163 0.608E-03 0.496077 0.351E-02 0.013941 0.110E-03 1899.8938 + 53 -209.572327 0.618E-03 0.497167 0.361E-02 0.013966 0.111E-03 1907.7533 + 54 -209.572414 0.613E-03 0.497837 0.361E-02 0.013977 0.109E-03 1925.1697 + 55 -209.572531 0.613E-03 0.498395 0.359E-02 0.014002 0.110E-03 1939.6457 + 56 -209.572498 0.603E-03 0.498227 0.352E-02 0.013994 0.108E-03 1944.3672 + 57 -209.572527 0.591E-03 0.498328 0.344E-02 0.014000 0.107E-03 1945.8612 + 58 -209.572534 0.581E-03 0.498329 0.338E-02 0.014003 0.105E-03 1972.6756 + 59 -209.572510 0.571E-03 0.498084 0.333E-02 0.014002 0.103E-03 1975.7391 + 60 -209.572513 0.562E-03 0.498130 0.328E-02 0.014001 0.101E-03 1983.4711 + 61 -209.572434 0.558E-03 0.497718 0.325E-02 0.013986 0.101E-03 2004.2984 + 62 -209.572467 0.550E-03 0.497909 0.320E-02 0.013991 0.992E-04 2013.8685 + 63 -209.572450 0.540E-03 0.497875 0.314E-02 0.013986 0.976E-04 2034.6982 + 64 -209.572497 0.534E-03 0.498082 0.310E-02 0.013997 0.966E-04 2038.0063 + 65 -209.572417 0.532E-03 0.497592 0.309E-02 0.013983 0.960E-04 2047.5863 + 66 -209.572570 0.546E-03 0.498410 0.315E-02 0.014012 0.988E-04 2051.6241 + 67 -209.572602 0.538E-03 0.498433 0.310E-02 0.014022 0.978E-04 2063.4853 + 68 -209.572618 0.531E-03 0.498514 0.306E-02 0.014025 0.964E-04 2076.0359 + 69 -209.572532 0.530E-03 0.497934 0.307E-02 0.014011 0.959E-04 2092.3368 + 70 -209.572530 0.521E-03 0.497973 0.303E-02 0.014010 0.940E-04 2094.2302 + 71 -209.572485 0.516E-03 0.497697 0.300E-02 0.014003 0.930E-04 2113.3646 + 72 -209.572523 0.510E-03 0.497938 0.296E-02 0.014009 0.919E-04 2124.4008 + 73 -209.572549 0.503E-03 0.498030 0.292E-02 0.014014 0.908E-04 2128.2774 + 74 -209.572531 0.497E-03 0.497881 0.289E-02 0.014012 0.893E-04 2156.5789 + 75 -209.572549 0.490E-03 0.497987 0.286E-02 0.014015 0.881E-04 2163.6033 + 76 -209.572524 0.484E-03 0.497839 0.282E-02 0.014011 0.871E-04 2168.0096 + 77 -209.572518 0.478E-03 0.497786 0.279E-02 0.014011 0.859E-04 2184.9915 + 78 -209.572572 0.475E-03 0.498151 0.277E-02 0.014019 0.852E-04 2198.7974 + 79 -209.572570 0.469E-03 0.498139 0.274E-02 0.014018 0.841E-04 2203.1379 + 80 -209.572475 0.473E-03 0.497469 0.279E-02 0.014005 0.841E-04 2223.5950 + 82 -209.572444 0.465E-03 0.497245 0.274E-02 0.013999 0.826E-04 2243.8168 + 83 -209.572390 0.462E-03 0.496849 0.274E-02 0.013991 0.820E-04 2247.6434 + 84 -209.572332 0.460E-03 0.496496 0.273E-02 0.013982 0.816E-04 2261.7944 + 85 -209.572336 0.455E-03 0.496546 0.270E-02 0.013982 0.806E-04 2267.8066 + 86 -209.572437 0.461E-03 0.497221 0.275E-02 0.013998 0.812E-04 2284.9565 + 87 -209.572486 0.459E-03 0.497520 0.274E-02 0.014005 0.806E-04 2302.9639 + 88 -209.572411 0.460E-03 0.497081 0.274E-02 0.013992 0.808E-04 2307.7010 + 89 -209.572324 0.463E-03 0.496511 0.277E-02 0.013978 0.811E-04 2319.0709 + 90 -209.572380 0.461E-03 0.496885 0.277E-02 0.013986 0.806E-04 2326.3608 + 91 -209.572350 0.457E-03 0.496709 0.274E-02 0.013981 0.799E-04 2349.3415 + 92 -209.572343 0.452E-03 0.496662 0.271E-02 0.013980 0.790E-04 2352.2617 + 93 -209.572304 0.447E-03 0.496483 0.268E-02 0.013972 0.782E-04 2368.6336 + 95 -209.572265 0.443E-03 0.496193 0.266E-02 0.013966 0.773E-04 2385.3716 + 96 -209.572320 0.442E-03 0.496524 0.265E-02 0.013975 0.770E-04 2390.4374 + 97 -209.572331 0.437E-03 0.496519 0.262E-02 0.013979 0.763E-04 2406.5811 + 98 -209.572328 0.433E-03 0.496631 0.260E-02 0.013975 0.757E-04 2408.6584 + 100 -209.572309 0.426E-03 0.496482 0.256E-02 0.013972 0.744E-04 2429.1324 + 101 -209.572323 0.424E-03 0.496658 0.256E-02 0.013972 0.740E-04 2433.0638 + 103 -209.572335 0.416E-03 0.496786 0.251E-02 0.013973 0.725E-04 2446.0257 + 104 -209.572279 0.416E-03 0.496407 0.251E-02 0.013964 0.724E-04 2455.7706 + 105 -209.572256 0.412E-03 0.496236 0.249E-02 0.013961 0.717E-04 2462.6582 + 106 -209.572254 0.408E-03 0.496085 0.247E-02 0.013965 0.711E-04 2464.4101 + 107 -209.572272 0.405E-03 0.496212 0.245E-02 0.013968 0.705E-04 2472.4339 + 109 -209.572336 0.400E-03 0.496701 0.243E-02 0.013975 0.696E-04 2482.8250 + 110 -209.572354 0.397E-03 0.496872 0.242E-02 0.013977 0.690E-04 2484.5947 + 111 -209.572357 0.394E-03 0.496957 0.240E-02 0.013975 0.684E-04 2500.0199 + 112 -209.572328 0.392E-03 0.496851 0.239E-02 0.013969 0.681E-04 2504.0020 + 113 -209.572276 0.392E-03 0.496539 0.239E-02 0.013960 0.680E-04 2511.4810 + 114 -209.572298 0.390E-03 0.496645 0.237E-02 0.013964 0.676E-04 2516.7014 + 115 -209.572291 0.386E-03 0.496641 0.235E-02 0.013962 0.670E-04 2530.8501 + 116 -209.572354 0.388E-03 0.497013 0.236E-02 0.013973 0.673E-04 2533.0708 + 117 -209.572287 0.390E-03 0.496505 0.239E-02 0.013965 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0.013849 0.352E-04 3930.6929 + 403 -209.571696 0.203E-03 0.493364 0.123E-02 0.013852 0.352E-04 3937.6441 + 404 -209.571670 0.203E-03 0.493187 0.123E-02 0.013848 0.351E-04 3942.5220 + 406 -209.571658 0.202E-03 0.493109 0.123E-02 0.013846 0.350E-04 3953.2622 + 407 -209.571656 0.201E-03 0.493092 0.123E-02 0.013846 0.349E-04 3955.2310 + 409 -209.571665 0.201E-03 0.493178 0.122E-02 0.013847 0.347E-04 3957.3931 + 411 -209.571670 0.200E-03 0.493215 0.122E-02 0.013848 0.346E-04 3964.5535 + 412 -209.571673 0.199E-03 0.493227 0.121E-02 0.013848 0.345E-04 3969.8251 + 415 -209.571670 0.198E-03 0.493200 0.121E-02 0.013848 0.342E-04 3978.2753 + 416 -209.571679 0.198E-03 0.493260 0.120E-02 0.013849 0.342E-04 3983.2473 + 418 -209.571694 0.197E-03 0.493323 0.120E-02 0.013852 0.342E-04 3984.5862 + 420 -209.571730 0.198E-03 0.493553 0.121E-02 0.013858 0.343E-04 3991.4747 + 421 -209.571729 0.198E-03 0.493546 0.120E-02 0.013858 0.342E-04 3996.5891 + 423 -209.571713 0.197E-03 0.493451 0.120E-02 0.013855 0.341E-04 4005.8116 + 424 -209.571708 0.197E-03 0.493412 0.120E-02 0.013855 0.340E-04 4011.5652 + 427 -209.571736 0.197E-03 0.493586 0.120E-02 0.013859 0.341E-04 4018.1514 + 430 -209.571705 0.197E-03 0.493409 0.120E-02 0.013854 0.340E-04 4023.2747 + 432 -209.571699 0.194E-03 0.493399 0.118E-02 0.013852 0.336E-04 4039.8040 + 438 -209.571657 0.193E-03 0.493129 0.118E-02 0.013845 0.333E-04 4044.6430 + 439 -209.571653 0.193E-03 0.493091 0.117E-02 0.013845 0.333E-04 4050.6689 + 441 -209.571650 0.192E-03 0.493066 0.117E-02 0.013845 0.331E-04 4061.8656 + 442 -209.571645 0.192E-03 0.493031 0.117E-02 0.013844 0.331E-04 4065.7888 + 443 -209.571639 0.191E-03 0.493003 0.117E-02 0.013843 0.330E-04 4067.8084 + 446 -209.571657 0.191E-03 0.493121 0.116E-02 0.013846 0.330E-04 4071.8135 + 450 -209.571658 0.189E-03 0.493136 0.115E-02 0.013845 0.327E-04 4076.7181 + 452 -209.571668 0.189E-03 0.493194 0.115E-02 0.013847 0.327E-04 4089.2387 + 454 -209.571685 0.189E-03 0.493314 0.115E-02 0.013850 0.326E-04 4093.6174 + 455 -209.571678 0.188E-03 0.493275 0.115E-02 0.013848 0.326E-04 4098.2608 + 457 -209.571691 0.187E-03 0.493391 0.114E-02 0.013850 0.323E-04 4104.2105 + 462 -209.571675 0.185E-03 0.493263 0.113E-02 0.013848 0.321E-04 4114.7505 + 463 -209.571690 0.186E-03 0.493365 0.113E-02 0.013850 0.321E-04 4116.7673 + 467 -209.571668 0.185E-03 0.493246 0.112E-02 0.013846 0.319E-04 4123.4067 + 469 -209.571651 0.184E-03 0.493143 0.112E-02 0.013843 0.318E-04 4127.4759 + 473 -209.571643 0.184E-03 0.493096 0.112E-02 0.013842 0.318E-04 4131.1543 + 475 -209.571648 0.183E-03 0.493123 0.112E-02 0.013843 0.317E-04 4136.3789 + 476 -209.571659 0.183E-03 0.493210 0.112E-02 0.013844 0.316E-04 4143.6614 + 477 -209.571652 0.183E-03 0.493154 0.112E-02 0.013843 0.316E-04 4147.8618 + 481 -209.571666 0.182E-03 0.493275 0.112E-02 0.013844 0.314E-04 4153.8270 + 482 -209.571673 0.182E-03 0.493308 0.111E-02 0.013846 0.314E-04 4157.1753 + 484 -209.571663 0.181E-03 0.493253 0.111E-02 0.013844 0.313E-04 4158.6526 + 485 -209.571660 0.181E-03 0.493230 0.111E-02 0.013844 0.312E-04 4171.2675 + 487 -209.571638 0.181E-03 0.493079 0.111E-02 0.013841 0.312E-04 4178.7309 + 489 -209.571634 0.180E-03 0.493081 0.111E-02 0.013839 0.310E-04 4184.0302 + 490 -209.571636 0.180E-03 0.493098 0.110E-02 0.013840 0.310E-04 4185.3187 + 492 -209.571636 0.179E-03 0.493098 0.110E-02 0.013839 0.309E-04 4186.8358 + 493 -209.571631 0.179E-03 0.493071 0.110E-02 0.013838 0.308E-04 4198.7164 + 494 -209.571635 0.179E-03 0.493116 0.110E-02 0.013839 0.308E-04 4201.8387 + 495 -209.571644 0.179E-03 0.493171 0.110E-02 0.013840 0.307E-04 4204.9637 + 496 -209.571645 0.178E-03 0.493172 0.109E-02 0.013840 0.307E-04 4206.7847 + 497 -209.571644 0.178E-03 0.493183 0.109E-02 0.013840 0.306E-04 4211.5897 + 503 -209.571657 0.177E-03 0.493231 0.108E-02 0.013843 0.305E-04 4213.1911 + 505 -209.571641 0.177E-03 0.493128 0.108E-02 0.013840 0.305E-04 4223.2598 + 506 -209.571658 0.177E-03 0.493235 0.109E-02 0.013843 0.306E-04 4225.4234 + 507 -209.571665 0.177E-03 0.493286 0.108E-02 0.013844 0.305E-04 4229.3341 + 510 -209.571691 0.177E-03 0.493456 0.108E-02 0.013848 0.304E-04 4234.2643 + 512 -209.571691 0.176E-03 0.493447 0.108E-02 0.013848 0.303E-04 4236.4818 + 513 -209.571688 0.176E-03 0.493434 0.108E-02 0.013848 0.303E-04 4237.9710 + 518 -209.571689 0.174E-03 0.493437 0.107E-02 0.013848 0.300E-04 4241.7636 + 519 -209.571690 0.174E-03 0.493500 0.107E-02 0.013846 0.300E-04 4251.5655 + 521 -209.571686 0.174E-03 0.493472 0.107E-02 0.013846 0.299E-04 4258.6884 + 524 -209.571695 0.173E-03 0.493549 0.106E-02 0.013847 0.298E-04 4260.0795 + 526 -209.571711 0.173E-03 0.493645 0.106E-02 0.013849 0.298E-04 4263.9931 + 531 -209.571700 0.173E-03 0.493599 0.106E-02 0.013847 0.297E-04 4276.9844 + 532 -209.571688 0.173E-03 0.493525 0.106E-02 0.013845 0.297E-04 4279.0790 + 534 -209.571692 0.172E-03 0.493556 0.106E-02 0.013846 0.296E-04 4286.0776 + 535 -209.571692 0.172E-03 0.493556 0.106E-02 0.013845 0.296E-04 4288.0039 + 536 -209.571688 0.172E-03 0.493538 0.105E-02 0.013845 0.295E-04 4292.9755 + 541 -209.571676 0.171E-03 0.493469 0.105E-02 0.013842 0.294E-04 4303.8331 + 542 -209.571687 0.171E-03 0.493530 0.105E-02 0.013844 0.294E-04 4305.9479 + 544 -209.571689 0.171E-03 0.493538 0.105E-02 0.013845 0.294E-04 4314.2146 + 545 -209.571695 0.171E-03 0.493574 0.105E-02 0.013846 0.294E-04 4317.7270 + 547 -209.571686 0.170E-03 0.493524 0.104E-02 0.013844 0.293E-04 4319.4339 + 551 -209.571671 0.170E-03 0.493447 0.104E-02 0.013841 0.291E-04 4331.4081 + 552 -209.571684 0.170E-03 0.493529 0.104E-02 0.013843 0.291E-04 4332.8975 + 553 -209.571685 0.169E-03 0.493532 0.104E-02 0.013844 0.291E-04 4336.1556 + 554 -209.571684 0.169E-03 0.493522 0.104E-02 0.013843 0.290E-04 4340.7239 + 556 -209.571682 0.169E-03 0.493516 0.103E-02 0.013843 0.290E-04 4344.6860 + 557 -209.571672 0.169E-03 0.493456 0.103E-02 0.013841 0.290E-04 4346.3889 + 559 -209.571660 0.168E-03 0.493396 0.103E-02 0.013839 0.289E-04 4357.4857 + 560 -209.571659 0.168E-03 0.493394 0.103E-02 0.013839 0.289E-04 4360.4388 + 562 -209.571670 0.168E-03 0.493449 0.103E-02 0.013841 0.289E-04 4362.9446 + 563 -209.571681 0.168E-03 0.493504 0.103E-02 0.013843 0.289E-04 4368.8731 + 564 -209.571677 0.168E-03 0.493484 0.103E-02 0.013842 0.289E-04 4371.2067 + 565 -209.571670 0.168E-03 0.493447 0.103E-02 0.013841 0.289E-04 4373.1940 + 567 -209.571674 0.167E-03 0.493465 0.102E-02 0.013842 0.288E-04 4375.4024 + 568 -209.571696 0.168E-03 0.493594 0.103E-02 0.013845 0.290E-04 4387.6468 + 569 -209.571718 0.170E-03 0.493729 0.104E-02 0.013849 0.292E-04 4390.2165 + 570 -209.571715 0.169E-03 0.493697 0.104E-02 0.013849 0.291E-04 4393.8549 + 571 -209.571712 0.169E-03 0.493700 0.103E-02 0.013848 0.291E-04 4395.3972 + 573 -209.571706 0.169E-03 0.493668 0.103E-02 0.013847 0.290E-04 4400.2880 + 577 -209.571720 0.168E-03 0.493751 0.103E-02 0.013849 0.289E-04 4413.0850 + 578 -209.571717 0.168E-03 0.493724 0.102E-02 0.013849 0.288E-04 4414.7652 + 579 -209.571715 0.167E-03 0.493717 0.102E-02 0.013849 0.288E-04 4418.4997 + 582 -209.571727 0.167E-03 0.493789 0.102E-02 0.013851 0.287E-04 4420.4753 + 583 -209.571728 0.166E-03 0.493793 0.102E-02 0.013851 0.286E-04 4422.0027 + 584 -209.571722 0.166E-03 0.493748 0.102E-02 0.013850 0.286E-04 4427.8698 + 587 -209.571726 0.166E-03 0.493766 0.101E-02 0.013851 0.285E-04 4430.4427 + 588 -209.571726 0.166E-03 0.493767 0.101E-02 0.013851 0.285E-04 4438.7525 + 589 -209.571722 0.165E-03 0.493749 0.101E-02 0.013850 0.284E-04 4439.9372 + 590 -209.571710 0.165E-03 0.493679 0.101E-02 0.013848 0.285E-04 4441.1310 + 591 -209.571702 0.164E-03 0.493588 0.100E-02 0.013847 0.283E-04 4444.4299 + 593 -209.571700 0.164E-03 0.493580 0.100E-02 0.013847 0.282E-04 4449.3663 + 594 -209.571699 0.164E-03 0.493570 0.100E-02 0.013847 0.282E-04 4452.1452 + 595 -209.571704 0.163E-03 0.493611 0.999E-03 0.013848 0.281E-04 4455.1011 + 601 -209.571677 0.162E-03 0.493456 0.993E-03 0.013843 0.280E-04 4468.3758 + 602 -209.571682 0.162E-03 0.493497 0.992E-03 0.013844 0.279E-04 4471.4154 + 603 -209.571680 0.162E-03 0.493488 0.990E-03 0.013843 0.279E-04 4481.1960 + 611 -209.571673 0.160E-03 0.493446 0.981E-03 0.013842 0.276E-04 4485.4359 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.384173858601197E-002 + ------- + +.. >>>>> [ RES MEM : 9.474766 GB ] [ VIRT MEM : 21.446800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7204.441393 s ] [ CPU TIME: 896697.198715 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.398449 GB ] [ VIRT MEM : 21.368668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7204.558365 s ] [ CPU TIME: 896697.547557 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8920710710403331 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.49048645 +# PT2 -0.08118624 0.00016049 +# rPT2 -0.08007782 0.00015830 +# +# E+PT2 -209.57167269 0.00016049 +# E+rPT2 -209.57056427 0.00015830 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 5.601584348250005E-003 + E = -209.490486447836 + Variance = 0.493445908397561 +/- 9.814788625815412E-004 + PT norm = 0.117650918339008 +/- 1.172848694430123E-004 + PT2 = -8.118623960825400E-002 +/- 1.604920486258620E-004 + rPT2 = -8.007782331144019E-002 +/- 1.583008891009928E-004 + E+PT2 = -209.571672687444 +/- 1.604920486258620E-004 + E+rPT2 = -209.570564271147 +/- 1.583008891009928E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.274047428969 + Vee = 230.200241310172 + Vecp = 0.000000000000000E+000 + T = 209.307743804309 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0884 -209.58497654 + -0.0963 -209.58562823 + -0.1045 -209.58497970 + -0.1133 -209.58538661 + -0.1254 -209.58577271 + -0.1458 -209.58590009 + -0.1794 -209.58524733 + =========== =================== + +* Number of unique alpha determinants 415574 +* Number of unique beta determinants 415451 + +.. >>>>> [ RES MEM : 7.111008 GB ] [ VIRT MEM : 19.862839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7260.244746 s ] [ CPU TIME: 902624.447900 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 16.86896407231688 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4904864478 0.005602 0.201E-02 + 1 -209.5004456516 0.005659 0.252E-03 + 2 -209.5006501716 0.005684 0.869E-05 + 3 -209.5006779020 0.005731 0.105E-05 + 4 -209.5006810911 0.005747 0.164E-06 + 5 -209.5006815777 0.005743 0.258E-07 + 6 -209.5006816552 0.005739 0.503E-08 + 7 -209.5006816701 0.005738 0.109E-08 + 8 -209.5006816733 0.005737 0.206E-09 + 9 -209.5006816739 0.005737 0.363E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.517490 GB ] [ VIRT MEM : 33.870659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7630.043868 s ] [ CPU TIME: 942902.919181 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.970558 GB ] [ VIRT MEM : 19.690952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7631.008180 s ] [ CPU TIME: 942911.914844 s ] <<<<< .. + +* Energy of state 1 -209.5006816738988 +* S^2 of state 1 0.5736636123383850E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.961815 GB ] [ VIRT MEM : 19.690952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7681.763926 s ] [ CPU TIME: 943474.458593 s ] <<<<< .. + +* Number of generators 10485750 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.748627 GB ] [ VIRT MEM : 18.836967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7685.407638 s ] [ CPU TIME: 943724.536861 s ] <<<<< .. + +* Number of selectors 10485750 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5006816738988 + +.. >>>>> [ RES MEM : 8.386765 GB ] [ VIRT MEM : 20.610424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7690.312620 s ] [ CPU TIME: 944233.712198 s ] <<<<< .. + +* Number of generators 10485750 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.386765 GB ] [ VIRT MEM : 20.610424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7690.525046 s ] [ CPU TIME: 944233.924511 s ] <<<<< .. + +* Number of selectors 10485750 +* pt2_n_tasks_max 638 +* Number of tasks 11278807 +* Number of fragmented tasks 18000 +* Number of threads for PT2 128 +* Memory (Gb) 37.83437053300440 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.575600 0.135E-02 0.465548 0.527E-02 0.012450 0.315E-03 618.3948 + 4 -209.577057 0.184E-02 0.474248 0.102E-01 0.012707 0.353E-03 770.9312 + 5 -209.575418 0.224E-02 0.465008 0.126E-01 0.012417 0.409E-03 917.2177 + 6 -209.574782 0.192E-02 0.460652 0.111E-01 0.012319 0.346E-03 1070.4137 + 7 -209.576012 0.206E-02 0.467606 0.118E-01 0.012540 0.370E-03 1181.6225 + 8 -209.575593 0.182E-02 0.464947 0.104E-01 0.012479 0.325E-03 1321.3020 + 9 -209.575064 0.169E-02 0.461879 0.970E-02 0.012387 0.301E-03 1465.5505 + 10 -209.574293 0.170E-02 0.457140 0.993E-02 0.012261 0.298E-03 1483.4188 + 11 -209.574228 0.154E-02 0.456443 0.898E-02 0.012257 0.269E-03 1501.4361 + 12 -209.573814 0.146E-02 0.453532 0.870E-02 0.012197 0.253E-03 1594.3007 + 13 -209.573504 0.138E-02 0.452035 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0.152E-03 0.450469 0.942E-03 0.011978 0.256E-04 9464.5947 + 790 -209.572889 0.152E-03 0.450503 0.940E-03 0.011981 0.256E-04 9473.5779 + 791 -209.572885 0.151E-03 0.450484 0.939E-03 0.011980 0.255E-04 9474.7368 + 793 -209.572871 0.151E-03 0.450396 0.939E-03 0.011978 0.255E-04 9478.0247 + 795 -209.572876 0.151E-03 0.450423 0.936E-03 0.011978 0.255E-04 9490.1797 + 796 -209.572872 0.151E-03 0.450410 0.935E-03 0.011978 0.255E-04 9493.2604 + 797 -209.572876 0.151E-03 0.450431 0.934E-03 0.011978 0.254E-04 9498.2791 + 798 -209.572879 0.151E-03 0.450448 0.933E-03 0.011979 0.254E-04 9504.2179 + 800 -209.572868 0.150E-03 0.450377 0.933E-03 0.011977 0.254E-04 9510.2561 + 801 -209.572882 0.151E-03 0.450457 0.935E-03 0.011980 0.255E-04 9521.0380 + 804 -209.572867 0.151E-03 0.450375 0.933E-03 0.011977 0.254E-04 9524.3145 + 805 -209.572862 0.151E-03 0.450347 0.933E-03 0.011976 0.254E-04 9538.2153 + 808 -209.572859 0.150E-03 0.450327 0.930E-03 0.011975 0.254E-04 9546.7977 + 810 -209.572865 0.150E-03 0.450374 0.929E-03 0.011976 0.253E-04 9551.1771 + 811 -209.572870 0.150E-03 0.450406 0.929E-03 0.011977 0.253E-04 9553.9276 + 817 -209.572872 0.149E-03 0.450353 0.923E-03 0.011979 0.252E-04 9555.5247 + 819 -209.572867 0.149E-03 0.450326 0.921E-03 0.011978 0.252E-04 9568.8608 + 821 -209.572859 0.149E-03 0.450276 0.920E-03 0.011977 0.251E-04 9571.0282 + 826 -209.572878 0.148E-03 0.450397 0.918E-03 0.011980 0.251E-04 9585.9533 + 829 -209.572860 0.148E-03 0.450291 0.917E-03 0.011976 0.250E-04 9592.4022 + 832 -209.572865 0.148E-03 0.450320 0.915E-03 0.011977 0.250E-04 9601.9798 + 833 -209.572879 0.148E-03 0.450395 0.917E-03 0.011980 0.251E-04 9614.2371 + 835 -209.572884 0.148E-03 0.450433 0.915E-03 0.011981 0.250E-04 9617.9155 + 840 -209.572881 0.147E-03 0.450401 0.910E-03 0.011981 0.249E-04 9630.9423 + 843 -209.572866 0.147E-03 0.450303 0.909E-03 0.011978 0.249E-04 9639.8242 + 846 -209.572870 0.147E-03 0.450329 0.906E-03 0.011979 0.248E-04 9649.0055 + 851 -209.572865 0.146E-03 0.450287 0.903E-03 0.011978 0.247E-04 9663.3392 + 852 -209.572864 0.146E-03 0.450286 0.901E-03 0.011978 0.247E-04 9665.6138 + 858 -209.572871 0.145E-03 0.450316 0.897E-03 0.011979 0.246E-04 9677.2398 + 862 -209.572862 0.145E-03 0.450282 0.894E-03 0.011977 0.245E-04 9685.6490 + 864 -209.572853 0.145E-03 0.450218 0.893E-03 0.011976 0.245E-04 9692.0655 + 866 -209.572853 0.144E-03 0.450213 0.891E-03 0.011976 0.244E-04 9696.0883 + 867 -209.572851 0.144E-03 0.450202 0.890E-03 0.011976 0.244E-04 9718.2267 + 880 -209.572832 0.143E-03 0.450088 0.884E-03 0.011972 0.242E-04 9720.3276 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.197241495269107E-002 + ------- + +.. >>>>> [ RES MEM : 10.727707 GB ] [ VIRT MEM : 23.276913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17454.495215 s ] [ CPU TIME: 2184514.591706 s ] <<<<< .. + +* Number of generators 10485750 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.670433 GB ] [ VIRT MEM : 23.218311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17454.741241 s ] [ CPU TIME: 2184514.837607 s ] <<<<< .. + +* Number of selectors 10485750 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9040883933799568 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.50068167 +# PT2 -0.07215086 0.00014290 +# rPT2 -0.07129726 0.00014121 +# +# E+PT2 -209.57283253 0.00014290 +# E+rPT2 -209.57197893 0.00014121 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.736636123383850E-003 + E = -209.500681673899 + Variance = 0.450095613038707 +/- 8.825974531244689E-004 + PT norm = 0.109418531121063 +/- 1.104790614553367E-004 + PT2 = -7.215085886883167E-002 +/- 1.429036545891103E-004 + rPT2 = -7.129725850502029E-002 +/- 1.412129940278965E-004 + E+PT2 = -209.572832532768 +/- 1.429036545891103E-004 + E+rPT2 = -209.571978932404 +/- 1.412129940278965E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.284931579508 + Vee = 230.178567877191 + Vecp = 0.000000000000000E+000 + T = 209.330106161766 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0801 -209.58346583 + -0.0884 -209.58413893 + -0.0963 -209.58477548 + -0.1045 -209.58462896 + -0.1133 -209.58498593 + -0.1254 -209.58536440 + -0.1458 -209.58558862 + =========== =================== + +* Number of unique alpha determinants 691435 +* Number of unique beta determinants 691573 + +.. >>>>> [ RES MEM : 12.319107 GB ] [ VIRT MEM : 26.257301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17646.478370 s ] [ CPU TIME: 2204747.418423 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.00516461580992 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5006816739 0.005737 0.198E-02 + 1 -209.5109365163 0.005564 0.251E-03 + 2 -209.5111453664 0.005578 0.889E-05 + 3 -209.5111735453 0.005617 0.111E-05 + 4 -209.5111770263 0.005629 0.189E-06 + 5 -209.5111775956 0.005624 0.311E-07 + 6 -209.5111776921 0.005620 0.661E-08 + 7 -209.5111777121 0.005619 0.167E-08 + 8 -209.5111777169 0.005618 0.376E-09 + 9 -209.5111777181 0.005618 0.854E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.273502 GB ] [ VIRT MEM : 54.442860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19100.894935 s ] [ CPU TIME: 2361886.532330 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.179695 GB ] [ VIRT MEM : 26.083466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19102.573705 s ] [ CPU TIME: 2361888.574356 s ] <<<<< .. + +* Energy of state 1 -209.5111777180655 +* S^2 of state 1 0.5617537059906436E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.171570 GB ] [ VIRT MEM : 26.083466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19199.692301 s ] [ CPU TIME: 2362865.128464 s ] <<<<< .. + +* Number of generators 20971492 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.606533 GB ] [ VIRT MEM : 24.277767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19207.057033 s ] [ CPU TIME: 2363290.319700 s ] <<<<< .. + +* Number of selectors 20971492 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5111777180655 + +.. >>>>> [ RES MEM : 14.784527 GB ] [ VIRT MEM : 27.621353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19218.709702 s ] [ CPU TIME: 2364458.975790 s ] <<<<< .. + +* Number of generators 20971492 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.784527 GB ] [ VIRT MEM : 27.621353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19219.201232 s ] [ CPU TIME: 2364459.467232 s ] <<<<< .. + +* Number of selectors 20971492 +* pt2_n_tasks_max 638 +* Number of tasks 21775401 +* Number of fragmented tasks 18350 +* Number of threads for PT2 128 +* Memory (Gb) 38.97772928640246 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.576467 0.576E-02 0.416392 0.362E-01 0.010572 0.940E-03 1216.4091 + 4 -209.576424 0.386E-02 0.416955 0.243E-01 0.010552 0.630E-03 1519.0515 + 5 -209.575793 0.300E-02 0.413580 0.187E-01 0.010440 0.492E-03 1801.3617 + 6 -209.574743 0.265E-02 0.406569 0.168E-01 0.010278 0.431E-03 2084.5593 + 7 -209.575597 0.239E-02 0.411662 0.150E-01 0.010427 0.393E-03 2322.1895 + 8 -209.575000 0.215E-02 0.408059 0.134E-01 0.010323 0.355E-03 2600.1097 + 9 -209.574495 0.196E-02 0.404891 0.123E-01 0.010242 0.323E-03 2855.7634 + 10 -209.573901 0.185E-02 0.401242 0.116E-01 0.010145 0.305E-03 2919.0215 + 11 -209.574893 0.195E-02 0.408094 0.126E-01 0.010293 0.314E-03 2974.4137 + 12 -209.574753 0.179E-02 0.407582 0.115E-01 0.010263 0.287E-03 3168.9283 + 13 -209.574218 0.173E-02 0.404155 0.111E-01 0.010179 0.278E-03 3258.6222 + 14 -209.574246 0.160E-02 0.404284 0.102E-01 0.010182 0.257E-03 3474.3033 + 15 -209.574151 0.149E-02 0.403855 0.951E-02 0.010163 0.239E-03 3660.8754 + 17 -209.574079 0.132E-02 0.403126 0.848E-02 0.010158 0.213E-03 3727.7708 + 18 -209.574160 0.125E-02 0.403842 0.802E-02 0.010165 0.201E-03 3901.6680 + 19 -209.574072 0.118E-02 0.403549 0.758E-02 0.010145 0.191E-03 4126.9621 + 20 -209.574239 0.114E-02 0.404617 0.730E-02 0.010170 0.183E-03 4351.8303 + 21 -209.574210 0.108E-02 0.404860 0.694E-02 0.010155 0.174E-03 4368.6803 + 22 -209.573965 0.106E-02 0.403100 0.685E-02 0.010120 0.170E-03 4484.3962 + 23 -209.573863 0.102E-02 0.402545 0.656E-02 0.010101 0.163E-03 4550.0682 + 24 -209.574001 0.983E-03 0.403258 0.633E-02 0.010129 0.158E-03 4643.1208 + 25 -209.573760 0.974E-03 0.401878 0.623E-02 0.010087 0.158E-03 4689.9799 + 26 -209.573970 0.959E-03 0.403098 0.611E-02 0.010125 0.156E-03 4730.3777 + 27 -209.574052 0.926E-03 0.404016 0.594E-02 0.010130 0.150E-03 4938.6597 + 28 -209.574051 0.892E-03 0.404106 0.572E-02 0.010127 0.145E-03 5124.6232 + 29 -209.573938 0.868E-03 0.403275 0.558E-02 0.010111 0.141E-03 5309.0142 + 30 -209.573956 0.836E-03 0.403201 0.537E-02 0.010118 0.136E-03 5482.6688 + 31 -209.573822 0.820E-03 0.402434 0.525E-02 0.010094 0.134E-03 5513.2655 + 32 -209.573762 0.796E-03 0.402029 0.510E-02 0.010085 0.130E-03 5695.8731 + 33 -209.573662 0.778E-03 0.401402 0.498E-02 0.010069 0.127E-03 5758.7601 + 34 -209.573634 0.755E-03 0.401365 0.483E-02 0.010061 0.123E-03 5952.5202 + 35 -209.573832 0.756E-03 0.402394 0.478E-02 0.010099 0.125E-03 6013.6138 + 36 -209.574245 0.844E-03 0.404823 0.525E-02 0.010170 0.141E-03 6097.9748 + 37 -209.574399 0.836E-03 0.405652 0.517E-02 0.010200 0.140E-03 6149.0319 + 38 -209.574687 0.863E-03 0.407503 0.537E-02 0.010246 0.144E-03 6181.7075 + 39 -209.574599 0.846E-03 0.406976 0.526E-02 0.010231 0.141E-03 6226.6916 + 40 -209.574504 0.830E-03 0.406353 0.516E-02 0.010216 0.139E-03 6284.9832 + 41 -209.574472 0.810E-03 0.406133 0.504E-02 0.010211 0.135E-03 6437.1361 + 42 -209.574358 0.799E-03 0.405401 0.497E-02 0.010193 0.133E-03 6583.4286 + 43 -209.574490 0.791E-03 0.406181 0.492E-02 0.010214 0.132E-03 6741.6971 + 44 -209.574442 0.772E-03 0.405947 0.480E-02 0.010205 0.129E-03 6770.0535 + 45 -209.574477 0.756E-03 0.406057 0.469E-02 0.010213 0.126E-03 6855.9943 + 46 -209.574362 0.748E-03 0.405312 0.465E-02 0.010194 0.125E-03 6866.4649 + 47 -209.574359 0.733E-03 0.405345 0.455E-02 0.010194 0.122E-03 7022.7469 + 48 -209.574562 0.746E-03 0.406544 0.462E-02 0.010228 0.124E-03 7059.6925 + 49 -209.574902 0.806E-03 0.408849 0.508E-02 0.010279 0.132E-03 7121.8523 + 50 -209.575026 0.798E-03 0.409669 0.503E-02 0.010297 0.131E-03 7201.1240 + 51 -209.574978 0.784E-03 0.409351 0.494E-02 0.010290 0.128E-03 7258.4722 + 52 -209.574970 0.769E-03 0.409262 0.485E-02 0.010290 0.126E-03 7323.6411 + 53 -209.574959 0.754E-03 0.408977 0.476E-02 0.010293 0.124E-03 7358.2181 + 54 -209.574953 0.740E-03 0.409027 0.467E-02 0.010290 0.121E-03 7412.7028 + 55 -209.574779 0.747E-03 0.407898 0.473E-02 0.010263 0.122E-03 7458.1986 + 56 -209.574835 0.736E-03 0.408312 0.466E-02 0.010271 0.120E-03 7498.7354 + 57 -209.574809 0.725E-03 0.408128 0.459E-02 0.010268 0.118E-03 7507.0694 + 58 -209.574960 0.728E-03 0.409135 0.462E-02 0.010291 0.119E-03 7603.1243 + 59 -209.574886 0.719E-03 0.408624 0.457E-02 0.010281 0.117E-03 7620.9613 + 60 -209.574845 0.708E-03 0.408349 0.450E-02 0.010274 0.115E-03 7662.8975 + 61 -209.574700 0.711E-03 0.407365 0.453E-02 0.010252 0.115E-03 7706.3297 + 62 -209.574794 0.706E-03 0.407850 0.449E-02 0.010271 0.115E-03 7743.2716 + 63 -209.574786 0.695E-03 0.407853 0.441E-02 0.010268 0.113E-03 7835.0938 + 64 -209.574786 0.684E-03 0.407759 0.435E-02 0.010270 0.112E-03 7840.1106 + 65 -209.574690 0.680E-03 0.407200 0.431E-02 0.010254 0.111E-03 7884.2446 + 67 -209.574688 0.663E-03 0.407076 0.422E-02 0.010255 0.108E-03 7920.7040 + 68 -209.574616 0.657E-03 0.406608 0.418E-02 0.010243 0.107E-03 7966.8514 + 69 -209.574564 0.650E-03 0.406326 0.413E-02 0.010234 0.106E-03 8026.9497 + 70 -209.574497 0.644E-03 0.405889 0.410E-02 0.010223 0.105E-03 8030.1062 + 71 -209.574465 0.636E-03 0.405767 0.404E-02 0.010216 0.104E-03 8094.5267 + 72 -209.574417 0.629E-03 0.405543 0.399E-02 0.010206 0.103E-03 8113.3005 + 73 -209.574420 0.620E-03 0.405553 0.393E-02 0.010207 0.101E-03 8169.9586 + 74 -209.574422 0.610E-03 0.405549 0.388E-02 0.010207 0.996E-04 8256.3559 + 75 -209.574407 0.602E-03 0.405466 0.383E-02 0.010204 0.984E-04 8271.2705 + 76 -209.574452 0.596E-03 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-209.574707 0.145E-03 0.407926 0.922E-03 0.010239 0.240E-04 19094.4388 + 981 -209.574712 0.145E-03 0.407958 0.921E-03 0.010240 0.240E-04 19099.1368 + 982 -209.574710 0.145E-03 0.407945 0.920E-03 0.010240 0.240E-04 19101.9927 + 984 -209.574708 0.145E-03 0.407938 0.919E-03 0.010239 0.239E-04 19124.6978 + 986 -209.574704 0.145E-03 0.407912 0.917E-03 0.010238 0.239E-04 19141.2623 + 987 -209.574719 0.145E-03 0.408006 0.921E-03 0.010241 0.240E-04 19145.3115 + 989 -209.574720 0.145E-03 0.408024 0.919E-03 0.010241 0.239E-04 19155.0476 + 996 -209.574719 0.145E-03 0.408032 0.918E-03 0.010240 0.239E-04 19187.2145 + 1000 -209.574713 0.144E-03 0.407985 0.916E-03 0.010240 0.238E-04 19201.2228 + 1003 -209.574725 0.144E-03 0.408034 0.916E-03 0.010242 0.239E-04 19210.4111 + 1004 -209.574724 0.144E-03 0.408030 0.915E-03 0.010242 0.238E-04 19216.6137 + 1005 -209.574721 0.144E-03 0.408011 0.914E-03 0.010242 0.238E-04 19239.3815 + 1018 -209.574710 0.143E-03 0.407913 0.907E-03 0.010240 0.236E-04 19266.0809 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0.231E-04 19473.3181 + 1067 -209.574655 0.139E-03 0.407573 0.883E-03 0.010231 0.230E-04 19495.7945 + 1072 -209.574664 0.139E-03 0.407625 0.880E-03 0.010233 0.230E-04 19523.8013 + 1073 -209.574667 0.139E-03 0.407643 0.880E-03 0.010233 0.229E-04 19530.0523 + 1074 -209.574666 0.139E-03 0.407635 0.879E-03 0.010233 0.229E-04 19531.7911 + 1075 -209.574664 0.139E-03 0.407621 0.878E-03 0.010233 0.229E-04 19542.9893 + 1078 -209.574670 0.138E-03 0.407654 0.877E-03 0.010234 0.229E-04 19558.6105 + 1080 -209.574677 0.138E-03 0.407692 0.876E-03 0.010235 0.229E-04 19585.8202 + 1088 -209.574689 0.138E-03 0.407755 0.874E-03 0.010238 0.228E-04 19602.1019 + 1089 -209.574687 0.138E-03 0.407748 0.874E-03 0.010237 0.228E-04 19617.2328 + 1092 -209.574699 0.138E-03 0.407822 0.873E-03 0.010239 0.228E-04 19627.2273 + 1096 -209.574698 0.137E-03 0.407820 0.870E-03 0.010239 0.227E-04 19647.4603 + 1101 -209.574717 0.138E-03 0.407942 0.872E-03 0.010242 0.228E-04 19665.0263 + 1103 -209.574716 0.138E-03 0.407937 0.872E-03 0.010242 0.228E-04 19672.7275 + 1106 -209.574714 0.137E-03 0.407926 0.870E-03 0.010241 0.227E-04 19687.1449 + 1108 -209.574710 0.137E-03 0.407909 0.869E-03 0.010240 0.227E-04 19693.7341 + 1109 -209.574709 0.137E-03 0.407900 0.868E-03 0.010240 0.227E-04 19708.6980 + 1112 -209.574711 0.137E-03 0.407917 0.866E-03 0.010241 0.226E-04 19714.9704 + 1117 -209.574704 0.137E-03 0.407881 0.866E-03 0.010239 0.226E-04 19734.5097 + 1119 -209.574709 0.137E-03 0.407908 0.865E-03 0.010240 0.226E-04 19751.4280 + 1121 -209.574715 0.137E-03 0.407944 0.864E-03 0.010241 0.226E-04 19758.9327 + 1123 -209.574708 0.136E-03 0.407883 0.862E-03 0.010240 0.226E-04 19772.9789 + 1125 -209.574707 0.136E-03 0.407867 0.860E-03 0.010240 0.225E-04 19778.5730 + 1127 -209.574703 0.136E-03 0.407846 0.859E-03 0.010240 0.225E-04 19795.5427 + 1128 -209.574701 0.136E-03 0.407833 0.858E-03 0.010239 0.225E-04 19799.7905 + 1133 -209.574699 0.135E-03 0.407837 0.855E-03 0.010239 0.224E-04 19822.8239 + 1138 -209.574691 0.135E-03 0.407768 0.854E-03 0.010238 0.224E-04 19835.9505 + 1141 -209.574692 0.135E-03 0.407781 0.852E-03 0.010238 0.223E-04 19845.2512 + 1144 -209.574691 0.135E-03 0.407767 0.851E-03 0.010238 0.223E-04 19858.4839 + 1146 -209.574688 0.135E-03 0.407746 0.850E-03 0.010237 0.223E-04 19864.1780 + 1147 -209.574687 0.134E-03 0.407747 0.849E-03 0.010237 0.223E-04 19873.5058 + 1149 -209.574696 0.134E-03 0.407803 0.849E-03 0.010239 0.223E-04 19881.8032 + 1150 -209.574691 0.134E-03 0.407771 0.849E-03 0.010238 0.223E-04 19886.6678 + 1154 -209.574690 0.134E-03 0.407766 0.849E-03 0.010238 0.223E-04 19914.0022 + 1158 -209.574679 0.134E-03 0.407696 0.847E-03 0.010236 0.222E-04 19918.5132 + 1159 -209.574676 0.134E-03 0.407678 0.846E-03 0.010235 0.222E-04 19919.6389 + 1161 -209.574675 0.134E-03 0.407670 0.845E-03 0.010235 0.222E-04 19930.1088 + 1163 -209.574665 0.134E-03 0.407614 0.845E-03 0.010233 0.222E-04 19959.5290 + 1167 -209.574668 0.133E-03 0.407629 0.842E-03 0.010234 0.221E-04 19967.6261 + 1169 -209.574669 0.133E-03 0.407636 0.841E-03 0.010234 0.221E-04 19970.5382 + 1174 -209.574678 0.133E-03 0.407679 0.841E-03 0.010236 0.220E-04 19993.1926 + 1175 -209.574673 0.133E-03 0.407653 0.840E-03 0.010235 0.220E-04 19998.6802 + 1176 -209.574675 0.133E-03 0.407670 0.840E-03 0.010235 0.220E-04 20005.8395 + 1178 -209.574678 0.133E-03 0.407683 0.839E-03 0.010236 0.220E-04 20017.0994 + 1185 -209.574697 0.132E-03 0.407790 0.836E-03 0.010239 0.219E-04 20035.7418 + 1188 -209.574687 0.132E-03 0.407725 0.835E-03 0.010238 0.219E-04 20054.2204 + 1189 -209.574687 0.132E-03 0.407717 0.835E-03 0.010238 0.219E-04 20056.5807 + 1192 -209.574689 0.132E-03 0.407723 0.833E-03 0.010238 0.218E-04 20080.6565 + 1193 -209.574693 0.132E-03 0.407747 0.833E-03 0.010239 0.218E-04 20088.3462 + 1194 -209.574701 0.132E-03 0.407791 0.833E-03 0.010240 0.218E-04 20092.3107 + 1196 -209.574698 0.132E-03 0.407770 0.833E-03 0.010240 0.218E-04 20103.4702 + 1200 -209.574697 0.132E-03 0.407768 0.832E-03 0.010240 0.218E-04 20122.3269 + 1203 -209.574701 0.131E-03 0.407805 0.831E-03 0.010240 0.217E-04 20130.5163 + 1205 -209.574709 0.131E-03 0.407861 0.830E-03 0.010241 0.217E-04 20142.7150 + 1209 -209.574703 0.131E-03 0.407823 0.828E-03 0.010240 0.217E-04 20164.8286 + 1211 -209.574707 0.131E-03 0.407848 0.827E-03 0.010241 0.216E-04 20169.8414 + 1215 -209.574702 0.130E-03 0.407825 0.825E-03 0.010240 0.216E-04 20178.4977 + 1217 -209.574701 0.130E-03 0.407820 0.824E-03 0.010240 0.215E-04 20191.9315 + 1224 -209.574690 0.130E-03 0.407744 0.821E-03 0.010238 0.215E-04 20208.2347 + 1226 -209.574698 0.130E-03 0.407786 0.821E-03 0.010240 0.215E-04 20217.1535 + 1228 -209.574696 0.130E-03 0.407767 0.819E-03 0.010239 0.214E-04 20230.0366 + 1233 -209.574688 0.129E-03 0.407716 0.817E-03 0.010238 0.214E-04 20251.6638 + 1235 -209.574689 0.129E-03 0.407724 0.815E-03 0.010238 0.213E-04 20258.2347 + 1238 -209.574688 0.129E-03 0.407721 0.815E-03 0.010238 0.213E-04 20264.5952 + 1239 -209.574697 0.129E-03 0.407773 0.816E-03 0.010240 0.213E-04 20279.3513 + 1243 -209.574697 0.129E-03 0.407777 0.813E-03 0.010239 0.213E-04 20294.4897 + 1245 -209.574702 0.128E-03 0.407808 0.812E-03 0.010240 0.212E-04 20303.2691 + 1250 -209.574705 0.128E-03 0.407830 0.811E-03 0.010241 0.212E-04 20315.7008 + 1255 -209.574710 0.128E-03 0.407861 0.808E-03 0.010241 0.211E-04 20341.1504 + 1256 -209.574706 0.128E-03 0.407838 0.808E-03 0.010241 0.211E-04 20344.5188 + 1259 -209.574698 0.128E-03 0.407775 0.807E-03 0.010240 0.211E-04 20348.4349 + 1262 -209.574695 0.127E-03 0.407762 0.805E-03 0.010239 0.210E-04 20365.3952 + 1267 -209.574700 0.127E-03 0.407806 0.803E-03 0.010240 0.210E-04 20383.0320 + 1268 -209.574699 0.127E-03 0.407797 0.802E-03 0.010240 0.209E-04 20423.8369 + 1277 -209.574691 0.126E-03 0.407744 0.798E-03 0.010238 0.208E-04 20427.3488 + 1284 -209.574694 0.126E-03 0.407771 0.795E-03 0.010239 0.208E-04 20428.4233 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.023933462867630E-002 + ------- + +.. >>>>> [ RES MEM : 18.648445 GB ] [ VIRT MEM : 32.384464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39723.210384 s ] [ CPU TIME: 4966731.166228 s ] <<<<< .. + +* Number of generators 20971492 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.648445 GB ] [ VIRT MEM : 32.384464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39723.688558 s ] [ CPU TIME: 4966731.644310 s ] <<<<< .. + +* Number of selectors 20971492 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9156530900826813 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.51117772 +# PT2 -0.06351923 0.00012551 +# rPT2 -0.06287543 0.00012423 +# +# E+PT2 -209.57469695 0.00012551 +# E+rPT2 -209.57405315 0.00012423 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 5.617537059906436E-003 + E = -209.511177718066 + Variance = 0.407786625118038 +/- 7.941953800845422E-004 + PT norm = 0.101189597433117 +/- 1.024951701736070E-004 + PT2 = -6.351923280847339E-002 +/- 1.255051742355333E-004 + rPT2 = -6.287543023834104E-002 +/- 1.242331098517996E-004 + E+PT2 = -209.574696950874 +/- 1.255051742355333E-004 + E+rPT2 = -209.574053148304 +/- 1.242331098517996E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.296690960175 + Vee = 230.156784965056 + Vecp = 0.000000000000000E+000 + T = 209.353152410401 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0713 -209.58953877 + -0.0801 -209.58666195 + -0.0884 -209.58592768 + -0.0963 -209.58582999 + -0.1045 -209.58548684 + -0.1133 -209.58555424 + -0.1254 -209.58570582 + =========== =================== + +* Number of unique alpha determinants 1167570 +* Number of unique beta determinants 1167705 + +.. >>>>> [ RES MEM : 23.158646 GB ] [ VIRT MEM : 39.068016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40444.186623 s ] [ CPU TIME: 5040944.024839 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 64.87935007363558 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5111777181 0.005618 0.190E-02 + 1 -209.5215224562 0.005247 0.126E-03 + 2 -209.5216883436 0.005207 0.803E-05 + 3 -209.5217111756 0.005228 0.115E-05 + 4 -209.5217147168 0.005235 0.205E-06 + 5 -209.5217153462 0.005230 0.343E-07 + 6 -209.5217154565 0.005227 0.709E-08 + 7 -209.5217154782 0.005226 0.153E-08 + 8 -209.5217154829 0.005226 0.294E-09 + 9 -209.5217154838 0.005226 0.615E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.050735 GB ] [ VIRT MEM : 95.443031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45886.650437 s ] [ CPU TIME: 5613674.359578 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.863178 GB ] [ VIRT MEM : 38.724262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45889.949022 s ] [ CPU TIME: 5613677.657402 s ] <<<<< .. + +* Energy of state 1 -209.5217154838378 +* S^2 of state 1 0.5225976904229723E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.855133 GB ] [ VIRT MEM : 38.724262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46097.652194 s ] [ CPU TIME: 5615595.655111 s ] <<<<< .. + +* Number of generators 41942990 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.744251 GB ] [ VIRT MEM : 35.351597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46111.664920 s ] [ CPU TIME: 5616136.995366 s ] <<<<< .. + +* Number of selectors 41942990 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5217154838378 + +.. >>>>> [ RES MEM : 28.089478 GB ] [ VIRT MEM : 42.062542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46142.989237 s ] [ CPU TIME: 5619381.660827 s ] <<<<< .. + +* Number of generators 41942990 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.089478 GB ] [ VIRT MEM : 42.062542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46143.935319 s ] [ CPU TIME: 5619382.606824 s ] <<<<< .. + +* Number of selectors 41942990 +* pt2_n_tasks_max 638 +* Number of tasks 42761113 +* Number of fragmented tasks 18789 +* Number of threads for PT2 128 +* Memory (Gb) 41.26444727666676 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.580083 0.143E-02 0.384187 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b/output/pyrrole.nofci2.out @@ -0,0 +1,2374 @@ +Master : irene5800 +Slaves : irene5803,irene5801,irene5813,irene5802,irene5816,irene5805,irene5820,irene5810,irene5804,irene5817,irene5818,irene5815,irene5806,irene5821,irene5819,irene5811,irene5822,irene5814,irene5809 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrrole + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:51:03 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrrole + + +Task server running : tcp://10.131.13.1:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000428 s ] [ CPU TIME: 0.030474 s ] <<<<< .. + +* mo_num 95 + MO map initialized: 10399080 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016304 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045488 s ] [ CPU TIME: 0.281040 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082072 s ] [ CPU TIME: 4.927667 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087130 s ] [ CPU TIME: 5.568786 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089657 s ] [ CPU TIME: 5.892344 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103051 s ] [ CPU TIME: 7.588652 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103912 s ] [ CPU TIME: 7.695426 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104834 s ] [ CPU TIME: 7.816118 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110391 s ] [ CPU TIME: 8.483963 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131414 s ] [ CPU TIME: 11.137636 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197775 s ] [ CPU TIME: 19.516635 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199196 s ] [ CPU TIME: 19.697038 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017078 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203346 s ] [ CPU TIME: 20.218040 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.271816 s ] [ CPU TIME: 24.936819 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.275410 s ] [ CPU TIME: 25.397503 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.308558 s ] [ CPU TIME: 29.608018 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019821 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.386749 s ] [ CPU TIME: 39.538761 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.399813 s ] [ CPU TIME: 41.198183 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.121457 0.331670 +C 6.000000 0.000000 -1.121457 0.331670 +C 6.000000 0.000000 0.712108 -0.981660 +C 6.000000 0.000000 -0.712108 -0.981660 +N 7.000000 0.000000 0.000000 1.116217 +H 1.000000 0.000000 0.000000 2.118071 +H 1.000000 0.000000 2.104265 0.766408 +H 1.000000 0.000000 -2.104265 0.766408 +H 1.000000 0.000000 1.358539 -1.840675 +H 1.000000 0.000000 -1.358539 -1.840675 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0019 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 79.9365100860596 MB + Number of AO integrals : 6728921 + cpu time : 261.184105000000 s + wall time : 2.47949504852295 s ( x 105.337619107402 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121815 GB ] [ VIRT MEM : 8.907021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.629749 s ] [ CPU TIME: 267.120765 s ] <<<<< .. + + Read mo_coef + Buffers : 29.57607 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.761860 GB ] [ VIRT MEM : 11.090530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.933707 s ] [ CPU TIME: 286.048928 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.761860 GB ] [ VIRT MEM : 11.090530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.934500 s ] [ CPU TIME: 286.153218 s ] <<<<< .. + + 4.000000 % in 2.28952312469482 s 73.0033340454102 MB + Molecular integrals provided: + Size of MO map 103.897098541260 MB + Number of MO integrals: 5481688 + cpu time : 302.834017000000 s + wall time : 3.38186097145081 s ( x 89.5465601798779 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.977569 s ] [ CPU TIME: 573.272676 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.999426 s ] [ CPU TIME: 576.048895 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.025553 s ] [ CPU TIME: 579.368022 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.564285 GB ] [ VIRT MEM : 9.466534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.026381 s ] [ CPU TIME: 579.473954 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.075592 GB ] [ VIRT MEM : 12.216541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.728472 s ] [ CPU TIME: 2123.416528 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.073483 s ] [ CPU TIME: 2540.030963 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.094402 s ] [ CPU TIME: 2540.031251 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.700306 GB ] [ VIRT MEM : 12.904049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.095246 s ] [ CPU TIME: 2540.031499 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1167570 +* Number of unique beta determinants 1167705 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176.729385 s ] [ CPU TIME: 3902.035752 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176.731249 s ] [ CPU TIME: 3902.276427 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.675148 GB ] [ VIRT MEM : 24.688480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176.928494 s ] [ CPU TIME: 3913.589970 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.683678 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.031613 s ] [ CPU TIME: 3926.550197 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.683830 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.065828 s ] [ CPU TIME: 3930.921702 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.683830 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.066668 s ] [ CPU TIME: 3931.028505 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 10.686108 GB ] [ VIRT MEM : 24.748611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.094683 s ] [ CPU TIME: 3934.615270 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.434085 s ] [ CPU TIME: 36438.094630 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.434388 s ] [ CPU TIME: 36438.161028 s ] <<<<< .. + +* Nuclear repulsion energy 161.2755758666519 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 12.516598 GB ] [ VIRT MEM : 26.161968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.435388 s ] [ CPU TIME: 36438.288224 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 14.860447 GB ] [ VIRT MEM : 28.740112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 505.815319 s ] [ CPU TIME: 36510.985907 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.860542 GB ] [ VIRT MEM : 28.740112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 505.944306 s ] [ CPU TIME: 36521.287972 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.453783 s ] [ CPU TIME: 36719.876684 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.455594 s ] [ CPU TIME: 36719.877019 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.456238 s ] [ CPU TIME: 36719.877278 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.456950 s ] [ CPU TIME: 36719.877538 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.457581 s ] [ CPU TIME: 36719.877800 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.459513 s ] [ CPU TIME: 36719.878100 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.461224 s ] [ CPU TIME: 36719.878404 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.094246 GB ] [ VIRT MEM : 30.115116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.462088 s ] [ CPU TIME: 36719.878894 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.939602 GB ] [ VIRT MEM : 29.734192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.491085 s ] [ CPU TIME: 36721.522654 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.139870 GB ] [ VIRT MEM : 31.003704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 508.842250 s ] [ CPU TIME: 36745.232539 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.155905 s ] [ CPU TIME: 36785.350808 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.159200 s ] [ CPU TIME: 36785.775035 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.163222 s ] [ CPU TIME: 36786.285891 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.204425 s ] [ CPU TIME: 36791.519297 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.440647 GB ] [ VIRT MEM : 31.347458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.204684 s ] [ CPU TIME: 36791.553824 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 64.87935007363558 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5217154838 0.005226 0.689E-10 + 1 -209.5217154840 0.005226 0.203E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.574650 GB ] [ VIRT MEM : 88.268448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1141.445319 s ] [ CPU TIME: 99250.885568 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.387093 GB ] [ VIRT MEM : 31.549679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1142.679369 s ] [ CPU TIME: 99252.114198 s ] <<<<< .. + +* Energy of state 1 -209.5217154839931 +* S^2 of state 1 0.5225943437484452E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 15.816402 GB ] [ VIRT MEM : 29.830921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1373.796006 s ] [ CPU TIME: 101013.975661 s ] <<<<< .. + +* Number of generators 41942991 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.535221 GB ] [ VIRT MEM : 31.721558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1375.221321 s ] [ CPU TIME: 101015.389299 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.854275 GB ] [ VIRT MEM : 32.065311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1375.535359 s ] [ CPU TIME: 101055.554789 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.854275 GB ] [ VIRT MEM : 32.065311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1375.536418 s ] [ CPU TIME: 101055.693080 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.784302 GB ] [ VIRT MEM : 27.637344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1387.399404 s ] [ CPU TIME: 101562.539654 s ] <<<<< .. + +* Number of selectors 41942991 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.414337 GB ] [ VIRT MEM : 33.449871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1389.885494 s ] [ CPU TIME: 101589.205500 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5217154839931 + +.. >>>>> [ RES MEM : 25.331585 GB ] [ VIRT MEM : 37.672379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1407.418973 s ] [ CPU TIME: 103522.003120 s ] <<<<< .. + +* Number of generators 41942991 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.331585 GB ] [ VIRT MEM : 37.672379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1408.266099 s ] [ CPU TIME: 103522.849980 s ] <<<<< .. + +* Number of selectors 41942991 +* pt2_n_tasks_max 638 +* Number of tasks 42761114 +* Number of fragmented tasks 18789 +* Number of threads for PT2 128 +* Memory (Gb) 41.26444731120020 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 90 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 47.683884 GB ] [ VIRT MEM : 71.576347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1512.710767 s ] [ CPU TIME: 105092.253330 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 71.828751 GB ] [ VIRT MEM : 97.058174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.048386 s ] [ CPU TIME: 108291.593958 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 71.834862 GB ] [ VIRT MEM : 97.058174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.049518 s ] [ CPU TIME: 108291.743122 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 71.839119 GB ] [ VIRT MEM : 97.093334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.050511 s ] [ CPU TIME: 108291.862671 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 71.850151 GB ] [ VIRT MEM : 97.163654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.051921 s ] [ CPU TIME: 108292.039387 s ] <<<<< .. + + 3 -209.574859 0.122E-02 0.354847 0.730E-02 0.008282 0.238E-03 1129.1361 + 4 -209.574324 0.101E-02 0.351464 0.615E-02 0.008196 0.185E-03 1416.0339 + 5 -209.573712 0.100E-02 0.346976 0.666E-02 0.008106 0.170E-03 1696.2187 + 6 -209.573511 0.835E-03 0.344416 0.600E-02 0.008095 0.138E-03 1968.2593 + 7 -209.573084 0.826E-03 0.341258 0.599E-02 0.008031 0.133E-03 2185.6758 + 8 -209.573403 0.784E-03 0.343183 0.553E-02 0.008081 0.126E-03 2440.6214 + 9 -209.572725 0.981E-03 0.338851 0.660E-02 0.007967 0.160E-03 2710.8194 + 10 -209.572974 0.911E-03 0.340451 0.611E-02 0.008002 0.147E-03 2733.6539 + 11 -209.573091 0.829E-03 0.341243 0.556E-02 0.008019 0.134E-03 2841.8289 + 12 -209.573565 0.898E-03 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0.008524 0.192E-04 20549.2834 + 1556 -209.576202 0.120E-03 0.360756 0.778E-03 0.008523 0.192E-04 20562.4066 + 1558 -209.576205 0.120E-03 0.360779 0.777E-03 0.008523 0.192E-04 20570.3418 + 1566 -209.576193 0.119E-03 0.360702 0.774E-03 0.008521 0.191E-04 20580.0021 + 1571 -209.576183 0.119E-03 0.360641 0.773E-03 0.008520 0.191E-04 20588.4571 + 1572 -209.576181 0.119E-03 0.360629 0.772E-03 0.008520 0.191E-04 20604.2876 + 1576 -209.576179 0.119E-03 0.360610 0.771E-03 0.008519 0.190E-04 20608.9525 + 1581 -209.576181 0.118E-03 0.360626 0.770E-03 0.008519 0.190E-04 20621.7755 + 1584 -209.576179 0.118E-03 0.360612 0.769E-03 0.008519 0.190E-04 20624.0960 + 1594 -209.576193 0.118E-03 0.360705 0.767E-03 0.008521 0.189E-04 20650.2162 + 1611 -209.576189 0.117E-03 0.360682 0.764E-03 0.008521 0.189E-04 20686.7202 + 1615 -209.576186 0.117E-03 0.360666 0.763E-03 0.008520 0.188E-04 20712.5597 + 1620 -209.576192 0.117E-03 0.360703 0.761E-03 0.008521 0.188E-04 20724.9831 + 1623 -209.576187 0.117E-03 0.360677 0.760E-03 0.008520 0.187E-04 20740.9592 + 1626 -209.576185 0.117E-03 0.360662 0.758E-03 0.008520 0.187E-04 20743.5291 + 1627 -209.576183 0.117E-03 0.360651 0.758E-03 0.008520 0.187E-04 20745.4206 + 1630 -209.576191 0.116E-03 0.360694 0.757E-03 0.008521 0.187E-04 20754.0725 + 1632 -209.576186 0.116E-03 0.360656 0.757E-03 0.008520 0.187E-04 20760.6493 + 1633 -209.576185 0.116E-03 0.360648 0.756E-03 0.008520 0.187E-04 20766.8043 + 1636 -209.576184 0.116E-03 0.360647 0.755E-03 0.008520 0.187E-04 20769.2215 + 1643 -209.576188 0.116E-03 0.360669 0.752E-03 0.008521 0.186E-04 20788.8013 + 1652 -209.576179 0.115E-03 0.360608 0.750E-03 0.008519 0.185E-04 20818.0197 + 1668 -209.576164 0.115E-03 0.360504 0.745E-03 0.008517 0.184E-04 20848.6627 + 1677 -209.576170 0.115E-03 0.360538 0.745E-03 0.008518 0.184E-04 20883.1137 + 1680 -209.576168 0.115E-03 0.360518 0.745E-03 0.008518 0.184E-04 20885.6640 + 1685 -209.576167 0.114E-03 0.360514 0.744E-03 0.008518 0.184E-04 20889.5290 + 1690 -209.576171 0.114E-03 0.360538 0.742E-03 0.008518 0.183E-04 20907.3265 + 1692 -209.576175 0.114E-03 0.360561 0.742E-03 0.008519 0.184E-04 20928.9081 + 1698 -209.576179 0.114E-03 0.360602 0.742E-03 0.008519 0.183E-04 20932.1437 + 1705 -209.576177 0.114E-03 0.360587 0.740E-03 0.008519 0.183E-04 20954.1710 + 1715 -209.576178 0.113E-03 0.360604 0.738E-03 0.008519 0.182E-04 20974.2142 + 1718 -209.576184 0.114E-03 0.360641 0.738E-03 0.008520 0.182E-04 20981.7046 + 1727 -209.576191 0.113E-03 0.360695 0.735E-03 0.008521 0.182E-04 21013.3160 + 1735 -209.576192 0.113E-03 0.360713 0.733E-03 0.008521 0.181E-04 21029.7247 + 1741 -209.576182 0.113E-03 0.360643 0.732E-03 0.008519 0.181E-04 21057.6434 + 1750 -209.576172 0.112E-03 0.360578 0.730E-03 0.008518 0.180E-04 21069.1461 + 1751 -209.576171 0.112E-03 0.360574 0.730E-03 0.008518 0.180E-04 21071.1406 + 1759 -209.576185 0.112E-03 0.360653 0.729E-03 0.008520 0.180E-04 21084.0670 + 1760 -209.576185 0.112E-03 0.360651 0.729E-03 0.008520 0.180E-04 21089.2954 + 1762 -209.576188 0.112E-03 0.360665 0.728E-03 0.008521 0.180E-04 21096.4748 + 1769 -209.576175 0.112E-03 0.360584 0.726E-03 0.008519 0.180E-04 21117.5506 + 1774 -209.576190 0.112E-03 0.360683 0.730E-03 0.008521 0.181E-04 21137.0779 + 1779 -209.576193 0.112E-03 0.360700 0.729E-03 0.008522 0.180E-04 21145.5217 + 1792 -209.576205 0.112E-03 0.360791 0.726E-03 0.008523 0.179E-04 21183.3235 + 1797 -209.576213 0.112E-03 0.360840 0.726E-03 0.008524 0.179E-04 21191.7733 + 1806 -209.576207 0.111E-03 0.360798 0.723E-03 0.008524 0.179E-04 21222.0755 + 1813 -209.576218 0.111E-03 0.360881 0.723E-03 0.008525 0.178E-04 21229.5676 + 1814 -209.576215 0.111E-03 0.360863 0.722E-03 0.008525 0.178E-04 21235.7845 + 1822 -209.576185 0.111E-03 0.360676 0.720E-03 0.008520 0.178E-04 21247.6724 + 1823 -209.576183 0.111E-03 0.360661 0.719E-03 0.008519 0.178E-04 21252.5458 + 1825 -209.576184 0.111E-03 0.360670 0.719E-03 0.008520 0.178E-04 21255.9450 + 1826 -209.576184 0.111E-03 0.360671 0.718E-03 0.008520 0.178E-04 21259.3190 + 1835 -209.576180 0.110E-03 0.360652 0.717E-03 0.008519 0.177E-04 21279.9486 + 1846 -209.576185 0.110E-03 0.360683 0.714E-03 0.008519 0.176E-04 21300.8932 + 1848 -209.576188 0.110E-03 0.360704 0.713E-03 0.008520 0.176E-04 21313.0695 + 1864 -209.576183 0.109E-03 0.360665 0.711E-03 0.008519 0.176E-04 21343.1210 + 1867 -209.576186 0.109E-03 0.360691 0.710E-03 0.008520 0.175E-04 21352.3811 + 1875 -209.576184 0.109E-03 0.360671 0.709E-03 0.008519 0.175E-04 21368.3784 + 1876 -209.576181 0.109E-03 0.360656 0.709E-03 0.008519 0.175E-04 21374.6144 + 1879 -209.576181 0.109E-03 0.360655 0.708E-03 0.008519 0.175E-04 21383.8821 + 1881 -209.576185 0.109E-03 0.360678 0.708E-03 0.008519 0.175E-04 21391.8828 + 1882 -209.576182 0.109E-03 0.360663 0.708E-03 0.008519 0.175E-04 21474.3230 + 1942 -209.576196 0.107E-03 0.360757 0.697E-03 0.008521 0.172E-04 21479.2519 + 1944 -209.576197 0.107E-03 0.360765 0.696E-03 0.008521 0.172E-04 21480.9980 + 1945 -209.576205 0.107E-03 0.360815 0.698E-03 0.008522 0.173E-04 21482.3650 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.522290072830712E-003 + ------- + +.. >>>>> [ RES MEM : 29.504978 GB ] [ VIRT MEM : 43.501637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23078.572928 s ] [ CPU TIME: 2845721.970854 s ] <<<<< .. + +* Number of generators 41942991 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 29.504978 GB ] [ VIRT MEM : 43.501637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23079.497473 s ] [ CPU TIME: 2845722.895136 s ] <<<<< .. + +* Number of selectors 41942991 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9276855233639392 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.52171548 +# PT2 -0.05448869 0.00010723 +# rPT2 -0.05402825 0.00010632 +# +# E+PT2 -209.57620417 0.00010723 +# E+rPT2 -209.57574373 0.00010632 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 5.225943437484452E-003 + E = -209.521715483993 + Variance = 0.360817435984348 +/- 6.962299170736036E-004 + PT norm = 9.231625031829831E-002 +/- 9.327025829101709E-005 + PT2 = -5.448868961232414E-002 +/- 1.072255749608201E-004 + rPT2 = -5.402824523431130E-002 +/- 1.063194894314897E-004 + E+PT2 = -209.576204173605 +/- 1.072255749608201E-004 + E+rPT2 = -209.575743729227 +/- 1.063194894314897E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 31.071209 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23095.778116 s ] [ CPU TIME: 2847464.474842 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 = 161.275575866652 + Ven = -810.306281457767 + Vee = 230.133462968965 + Vecp = 0.000000000000000E+000 + T = 209.375527138157 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 31.071255 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23148.838209 s ] [ CPU TIME: 2854255.527064 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23148.863283 s ] [ CPU TIME: 2854258.710047 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23148.883080 s ] [ CPU TIME: 2854261.217771 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 31.071259 GB ] [ VIRT MEM : 43.505371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23148.977750 s ] [ CPU TIME: 2854273.225467 s ] <<<<< .. + +* Number of unique alpha determinants 1999221 +* Number of unique beta determinants 1998190 + +.. >>>>> [ RES MEM : 43.583855 GB ] [ VIRT MEM : 61.052277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24591.546948 s ] [ CPU TIME: 2993452.448925 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 127.9939227029681 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5217154840 0.005226 0.176E-02 + 1 -209.5317063484 0.004601 0.161E-03 + 2 -209.5318854260 0.004574 0.821E-05 + 3 -209.5319104092 0.004591 0.125E-05 + 4 -209.5319144299 0.004594 0.238E-06 + 5 -209.5319151864 0.004588 0.427E-07 + 6 -209.5319153275 0.004584 0.903E-08 + 7 -209.5319153569 0.004583 0.210E-08 + 8 -209.5319153636 0.004584 0.467E-09 + 9 -209.5319153651 0.004584 0.104E-09 + 10 -209.5319153655 0.004583 0.227E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 131.152534 GB ] [ VIRT MEM : 173.774708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38085.636011 s ] [ CPU TIME: 4340202.840603 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.027477 GB ] [ VIRT MEM : 60.337189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38092.699512 s ] [ CPU TIME: 4340209.876182 s ] <<<<< .. + +* Energy of state 1 -209.5319153654866 +* S^2 of state 1 0.4583492844602210E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 43.019016 GB ] [ VIRT MEM : 60.337189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38506.810376 s ] [ CPU TIME: 4343555.484183 s ] <<<<< .. + +* Number of generators 83885986 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.006027 GB ] [ VIRT MEM : 54.745258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38536.528114 s ] [ CPU TIME: 4344553.381756 s ] <<<<< .. + +* Number of selectors 83885986 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5319153654866 + +.. >>>>> [ RES MEM : 53.677708 GB ] [ VIRT MEM : 68.214016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38582.935923 s ] [ CPU TIME: 4348789.066933 s ] <<<<< .. + +* Number of generators 83885986 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 53.677708 GB ] [ VIRT MEM : 68.214016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38584.783947 s ] [ CPU TIME: 4348790.914462 s ] <<<<< .. + +* Number of selectors 83885986 +* pt2_n_tasks_max 638 +* Number of tasks 84734502 +* Number of fragmented tasks 19519 +* Number of threads for PT2 128 +* Memory (Gb) 45.83788325719536 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.579957 0.385E-02 0.330618 0.280E-01 0.007239 0.535E-03 2417.8345 + 4 -209.579897 0.258E-02 0.330268 0.188E-01 0.007227 0.359E-03 3008.0634 + 5 -209.579928 0.195E-02 0.330456 0.142E-01 0.007230 0.272E-03 3540.9078 + 6 -209.579490 0.164E-02 0.327450 0.119E-01 0.007167 0.229E-03 4111.3796 + 7 -209.579536 0.137E-02 0.326939 0.997E-02 0.007188 0.193E-03 4587.8553 + 8 -209.580152 0.135E-02 0.330559 0.939E-02 0.007293 0.198E-03 5155.6662 + 9 -209.579658 0.129E-02 0.327411 0.886E-02 0.007214 0.192E-03 5726.6751 + 10 -209.579998 0.120E-02 0.328915 0.805E-02 0.007280 0.184E-03 5787.8262 + 11 -209.579782 0.110E-02 0.327967 0.732E-02 0.007237 0.172E-03 5867.4583 + 12 -209.579911 0.101E-02 0.329139 0.678E-02 0.007249 0.157E-03 6294.2516 + 13 -209.580147 0.962E-03 0.330013 0.629E-02 0.007299 0.153E-03 6473.6702 + 14 -209.580586 0.995E-03 0.332415 0.630E-02 0.007375 0.161E-03 6867.3882 + 15 -209.579936 0.114E-02 0.328196 0.727E-02 0.007274 0.182E-03 7223.8975 + 16 -209.579419 0.119E-02 0.324723 0.766E-02 0.007196 0.188E-03 7268.4626 + 17 -209.579472 0.111E-02 0.325310 0.721E-02 0.007201 0.176E-03 7371.9700 + 18 -209.580075 0.121E-02 0.328957 0.773E-02 0.007302 0.195E-03 7645.9498 + 19 -209.580080 0.115E-02 0.328702 0.731E-02 0.007311 0.185E-03 8088.6630 + 20 -209.579925 0.110E-02 0.327976 0.697E-02 0.007283 0.177E-03 8501.0604 + 21 -209.579694 0.107E-02 0.326251 0.685E-02 0.007251 0.172E-03 8560.6172 + 22 -209.579566 0.103E-02 0.325766 0.654E-02 0.007224 0.166E-03 8761.8217 + 23 -209.579358 0.100E-02 0.324059 0.648E-02 0.007198 0.161E-03 8949.0518 + 24 -209.579293 0.964E-03 0.323388 0.624E-02 0.007193 0.154E-03 9185.4969 + 25 -209.579216 0.927E-03 0.323149 0.599E-02 0.007176 0.148E-03 9253.0355 + 26 -209.579196 0.890E-03 0.322823 0.576E-02 0.007179 0.143E-03 9357.8787 + 27 -209.579141 0.858E-03 0.322539 0.555E-02 0.007169 0.137E-03 9721.6450 + 28 -209.578962 0.846E-03 0.321442 0.546E-02 0.007141 0.135E-03 10124.9208 + 29 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0.314544 0.738E-03 0.006964 0.172E-04 45744.9707 + 2101 -209.577859 0.110E-03 0.314528 0.736E-03 0.006963 0.172E-04 45785.0096 + 2108 -209.577864 0.110E-03 0.314566 0.736E-03 0.006964 0.172E-04 45788.6059 + 2115 -209.577863 0.110E-03 0.314558 0.734E-03 0.006964 0.171E-04 45820.6862 + 2117 -209.577866 0.110E-03 0.314575 0.734E-03 0.006964 0.171E-04 45827.5577 + 2124 -209.577871 0.110E-03 0.314621 0.733E-03 0.006965 0.171E-04 45863.3022 + 2132 -209.577865 0.110E-03 0.314583 0.732E-03 0.006964 0.171E-04 45888.1736 + 2136 -209.577869 0.109E-03 0.314607 0.731E-03 0.006964 0.170E-04 45907.2814 + 2142 -209.577860 0.109E-03 0.314549 0.730E-03 0.006963 0.170E-04 45935.6107 + 2151 -209.577865 0.109E-03 0.314571 0.729E-03 0.006964 0.170E-04 45972.3865 + 2157 -209.577881 0.109E-03 0.314679 0.728E-03 0.006966 0.170E-04 45997.9587 + 2160 -209.577876 0.109E-03 0.314640 0.728E-03 0.006966 0.170E-04 46032.2328 + 2170 -209.577899 0.109E-03 0.314794 0.726E-03 0.006969 0.169E-04 46038.1591 + 2175 -209.577905 0.109E-03 0.314828 0.725E-03 0.006970 0.169E-04 46062.7084 + 2177 -209.577905 0.108E-03 0.314819 0.724E-03 0.006971 0.169E-04 46069.1991 + 2182 -209.577908 0.108E-03 0.314846 0.723E-03 0.006971 0.169E-04 46109.9669 + 2187 -209.577904 0.108E-03 0.314810 0.723E-03 0.006970 0.169E-04 46136.3321 + 2195 -209.577896 0.108E-03 0.314757 0.722E-03 0.006969 0.168E-04 46144.5565 + 2198 -209.577894 0.108E-03 0.314746 0.721E-03 0.006969 0.168E-04 46159.1376 + 2208 -209.577900 0.108E-03 0.314775 0.719E-03 0.006970 0.168E-04 46194.8844 + 2215 -209.577893 0.107E-03 0.314727 0.718E-03 0.006969 0.168E-04 46212.7368 + 2221 -209.577903 0.107E-03 0.314797 0.717E-03 0.006970 0.167E-04 46250.8668 + 2230 -209.577908 0.107E-03 0.314838 0.716E-03 0.006971 0.167E-04 46261.6955 + 2240 -209.577903 0.107E-03 0.314807 0.713E-03 0.006970 0.166E-04 46295.0158 + 2247 -209.577896 0.107E-03 0.314760 0.712E-03 0.006969 0.166E-04 46353.7897 + 2254 -209.577890 0.106E-03 0.314723 0.710E-03 0.006968 0.166E-04 46359.5029 + 2258 -209.577890 0.106E-03 0.314727 0.710E-03 0.006968 0.166E-04 46364.3186 + 2264 -209.577887 0.106E-03 0.314707 0.708E-03 0.006968 0.165E-04 46393.1072 + 2266 -209.577887 0.106E-03 0.314711 0.708E-03 0.006968 0.165E-04 46394.6933 + 2275 -209.577893 0.106E-03 0.314748 0.706E-03 0.006969 0.165E-04 46434.8768 + 2277 -209.577893 0.106E-03 0.314747 0.706E-03 0.006968 0.165E-04 46452.1842 + 2285 -209.577895 0.106E-03 0.314763 0.706E-03 0.006969 0.165E-04 46505.1622 + 2302 -209.577888 0.105E-03 0.314717 0.704E-03 0.006968 0.164E-04 46525.3919 + 2307 -209.577891 0.105E-03 0.314739 0.703E-03 0.006968 0.164E-04 46536.6860 + 2312 -209.577889 0.105E-03 0.314724 0.702E-03 0.006968 0.164E-04 46569.0762 + 2315 -209.577891 0.105E-03 0.314731 0.701E-03 0.006968 0.163E-04 46577.8974 + 2318 -209.577897 0.105E-03 0.314767 0.701E-03 0.006969 0.163E-04 46590.2546 + 2327 -209.577897 0.105E-03 0.314760 0.699E-03 0.006969 0.163E-04 46638.4065 + 2338 -209.577913 0.105E-03 0.314865 0.698E-03 0.006972 0.163E-04 46668.3397 + 2346 -209.577910 0.104E-03 0.314841 0.697E-03 0.006972 0.163E-04 46686.8458 + 2350 -209.577910 0.104E-03 0.314838 0.697E-03 0.006972 0.163E-04 46691.0728 + 2359 -209.577905 0.104E-03 0.314808 0.694E-03 0.006971 0.162E-04 46720.2992 + 2367 -209.577906 0.104E-03 0.314821 0.692E-03 0.006971 0.162E-04 46752.1401 + 2369 -209.577904 0.104E-03 0.314806 0.692E-03 0.006971 0.162E-04 46761.5417 + 2372 -209.577903 0.103E-03 0.314812 0.689E-03 0.006970 0.161E-04 46778.7199 + 2374 -209.577904 0.103E-03 0.314820 0.689E-03 0.006971 0.161E-04 46780.1196 + 2379 -209.577902 0.103E-03 0.314803 0.688E-03 0.006970 0.161E-04 46799.6965 + 2387 -209.577895 0.103E-03 0.314753 0.687E-03 0.006969 0.160E-04 46864.2421 + 2403 -209.577894 0.102E-03 0.314746 0.684E-03 0.006969 0.160E-04 46902.4589 diff --git a/output/pyrrole.scf.out b/output/pyrrole.scf.out new file mode 100644 index 0000000..bb3c91b --- /dev/null +++ b/output/pyrrole.scf.out @@ -0,0 +1,352 @@ +Date: 11/05/2021 17:27:40 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : pyrrole + + +Task server running : tcp://10.131.0.18:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001106 s ] [ CPU TIME: 0.033282 s ] <<<<< .. + +* mo_num 95 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118734 s ] [ CPU TIME: 9.109313 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016502 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119669 s ] [ CPU TIME: 9.230958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.294511 s ] [ CPU TIME: 24.278601 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.295338 s ] [ CPU TIME: 24.382671 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.296103 s ] [ CPU TIME: 24.481719 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017143 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.300590 s ] [ CPU TIME: 24.987580 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304163 s ] [ CPU TIME: 25.418374 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017208 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.308366 s ] [ CPU TIME: 25.899413 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017361 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.312466 s ] [ CPU TIME: 26.413101 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017361 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337611 s ] [ CPU TIME: 29.607987 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.470427 s ] [ CPU TIME: 46.476806 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.473816 s ] [ CPU TIME: 46.907882 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.477319 s ] [ CPU TIME: 47.352512 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.121457 0.331670 +C 6.000000 0.000000 -1.121457 0.331670 +C 6.000000 0.000000 0.712108 -0.981660 +C 6.000000 0.000000 -0.712108 -0.981660 +N 7.000000 0.000000 0.000000 1.116217 +H 1.000000 0.000000 0.000000 2.118071 +H 1.000000 0.000000 2.104265 0.766408 +H 1.000000 0.000000 -2.104265 0.766408 +H 1.000000 0.000000 1.358539 -1.840675 +H 1.000000 0.000000 -1.358539 -1.840675 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0019 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.600582 s ] [ CPU TIME: 62.985296 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.601302 s ] [ CPU TIME: 63.080577 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.603925 s ] [ CPU TIME: 63.416511 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020134 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.611319 s ] [ CPU TIME: 64.355851 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.616083 s ] [ CPU TIME: 64.963459 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.624596 s ] [ CPU TIME: 66.045701 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020359 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.625521 s ] [ CPU TIME: 66.163640 s ] <<<<< .. + + AO map initialized : 12753775 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020584 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.626717 s ] [ CPU TIME: 66.316605 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020584 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.627628 s ] [ CPU TIME: 66.432508 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022652 GB ] [ VIRT MEM : 8.998444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.689548 s ] [ CPU TIME: 70.598623 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 79.9365100860596 MB + Number of AO integrals : 6728921 + cpu time : 227.678875000000 s + wall time : 2.35609197616577 s ( x 96.6341201036291 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.997584 s ] [ CPU TIME: 295.822328 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.997859 s ] [ CPU TIME: 295.861504 s ] <<<<< .. + +* Nuclear repulsion energy 161.2755758666519 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.019448 s ] [ CPU TIME: 298.602761 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.020157 s ] [ CPU TIME: 298.692960 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161552 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.020826 s ] [ CPU TIME: 298.780226 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161880 GB ] [ VIRT MEM : 9.207817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.054526 s ] [ CPU TIME: 303.060837 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.167793 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.090446 s ] [ CPU TIME: 307.647189 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.168711 s ] [ CPU TIME: 317.661904 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.169373 s ] [ CPU TIME: 317.746496 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.187073 s ] [ CPU TIME: 319.994205 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.169979 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.188033 s ] [ CPU TIME: 320.116491 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.172188 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.218031 s ] [ CPU TIME: 323.920003 s ] <<<<< .. + + Energy of the guess = -208.828614693048 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -208.8286146931 -0.0000000001 0.0000006980 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.172569 GB ] [ VIRT MEM : 9.218208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.533013 s ] [ CPU TIME: 364.137822 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.179123 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.848011 s ] [ CPU TIME: 384.919713 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.6048826127 + 2 -11.2514550427 + 3 -11.2514157257 + 4 -11.2084708535 + 5 -11.2074745542 + 6 -1.2891815036 + 7 -1.0375713729 + 8 -0.9742487595 + 9 -0.7888801429 + 10 -0.7637336080 + 11 -0.7323376627 + 12 -0.5872422188 + 13 -0.5785455643 + 14 -0.5627510180 + 15 -0.5424897316 + 16 -0.5215240613 + 17 -0.3405027533 + 18 -0.2929027634 + 19 0.1790317456 + 20 0.1932587855 + 21 0.2304529437 + 22 0.2308231072 + 23 0.2471411983 + 24 0.2495049726 + 25 0.2564955335 + 26 0.3989847802 + 27 0.4002231907 + 28 0.4573393406 + 29 0.4770705197 + 30 0.5730942037 + 31 0.6228030325 + 32 0.6966112104 + 33 0.6973162849 + 34 0.7309012873 + 35 0.7391421711 + 36 0.7499869102 + 37 0.7630732441 + 38 0.7792167247 + 39 0.7809902423 + 40 0.8624223865 + 41 0.8783968202 + 42 0.8892674008 + 43 0.9786230158 + 44 0.9804297914 + 45 1.0048283734 + 46 1.0636286231 + 47 1.0773378544 + 48 1.0897712155 + 49 1.1314976896 + 50 1.1463035939 + 51 1.2420809910 + 52 1.2508688891 + 53 1.2791345964 + 54 1.2993116322 + 55 1.3350299992 + 56 1.3575060979 + 57 1.3740722184 + 58 1.4672121024 + 59 1.5540114380 + 60 1.5701415510 + 61 1.6999712164 + 62 1.7639262633 + 63 1.7688108605 + 64 1.7692377417 + 65 1.7982561663 + 66 1.8627793177 + 67 1.9001806333 + 68 1.9723811778 + 69 1.9936530547 + 70 2.0116954717 + 71 2.0257494851 + 72 2.0575671493 + 73 2.0805935170 + 74 2.1041280548 + 75 2.1122207336 + 76 2.1563951651 + 77 2.1976395255 + 78 2.2268707679 + 79 2.3026158921 + 80 2.3295702419 + 81 2.4895306472 + 82 2.5080504290 + 83 2.5099576799 + 84 2.6496458439 + 85 2.7129610635 + 86 2.7347292479 + 87 2.7569397541 + 88 2.8063880664 + 89 2.9538833605 + 90 2.9822361537 + 91 3.0012306417 + 92 3.0715875061 + 93 3.1733296028 + 94 3.7138508551 + 95 3.7934272745 +======== ================ + + +.. >>>>> [ RES MEM : 0.183937 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.857306 s ] [ CPU TIME: 386.051103 s ] <<<<< .. + +* SCF energy -208.8286146931005 + +.. >>>>> [ RES MEM : 0.187412 GB ] [ VIRT MEM : 9.218334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.462563 s ] [ CPU TIME: 448.450872 s ] <<<<< .. + +Wall time: 0:00:09 + diff --git a/output/tetrazine.fc.out b/output/tetrazine.fc.out new file mode 100644 index 0000000..515e94d --- /dev/null +++ b/output/tetrazine.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) +Virtual +Deleted diff --git a/output/tetrazine.fci.out b/output/tetrazine.fci.out new file mode 100644 index 0000000..6fca868 --- /dev/null +++ b/output/tetrazine.fci.out @@ -0,0 +1,4634 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform tetrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 21/05/2021 18:01:08 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.16.36:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000273 s ] [ CPU TIME: 0.022136 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038843 s ] [ CPU TIME: 0.279855 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116997 s ] [ CPU TIME: 10.206736 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121213 s ] [ CPU TIME: 10.742760 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.145397 s ] [ CPU TIME: 13.814475 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.260294 s ] [ CPU TIME: 28.399746 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.261264 s ] [ CPU TIME: 28.523200 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.262652 s ] [ CPU TIME: 28.699847 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.267765 s ] [ CPU TIME: 29.302330 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.274161 s ] [ CPU TIME: 30.096108 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.282197 s ] [ CPU TIME: 31.045314 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.283466 s ] [ CPU TIME: 31.206685 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017105 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.310562 s ] [ CPU TIME: 34.640646 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018826 GB ] [ VIRT MEM : 8.734489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.377809 s ] [ CPU TIME: 38.821225 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.746254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.380683 s ] [ CPU TIME: 38.865239 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.405034 s ] [ CPU TIME: 41.658947 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.412934 s ] [ CPU TIME: 42.665322 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.420946 s ] [ CPU TIME: 43.683397 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 294.982581000000 s + wall time : 2.60825586318970 s ( x 113.095722380265 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122379 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.764879 s ] [ CPU TIME: 308.839602 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.726582 GB ] [ VIRT MEM : 11.352951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.842204 s ] [ CPU TIME: 315.021669 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.743954 GB ] [ VIRT MEM : 11.352951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.843257 s ] [ CPU TIME: 315.160273 s ] <<<<< .. + + 13.00000 % in 2.40249609947205 s 96.2523040771484 MB + Molecular integrals provided: + Size of MO map 96.2988052368164 MB + Number of MO integrals: 5177867 + cpu time : 283.111584000000 s + wall time : 2.98859214782715 s ( x 94.7307528080859 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.543701 GB ] [ VIRT MEM : 9.433254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.745060 s ] [ CPU TIME: 592.255735 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.543701 GB ] [ VIRT MEM : 9.433254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.748625 s ] [ CPU TIME: 592.709215 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.543701 GB ] [ VIRT MEM : 9.433254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.757385 s ] [ CPU TIME: 593.822298 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.543701 GB ] [ VIRT MEM : 9.433254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.758292 s ] [ CPU TIME: 593.937761 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.546589 GB ] [ VIRT MEM : 9.436241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.764578 s ] [ CPU TIME: 594.739132 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547585 GB ] [ VIRT MEM : 9.436241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.793109 s ] [ CPU TIME: 598.364094 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547585 GB ] [ VIRT MEM : 9.436241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.793955 s ] [ CPU TIME: 598.471863 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.270542 GB ] [ VIRT MEM : 11.558014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.947867 s ] [ CPU TIME: 618.163254 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.270542 GB ] [ VIRT MEM : 11.558014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.948682 s ] [ CPU TIME: 618.272841 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.270542 GB ] [ VIRT MEM : 11.558014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.950293 s ] [ CPU TIME: 618.477865 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.277840 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.972114 s ] [ CPU TIME: 621.250523 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.277840 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.002157 s ] [ CPU TIME: 625.095507 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.277840 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.005842 s ] [ CPU TIME: 625.562153 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279449 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.038951 s ] [ CPU TIME: 629.801848 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279621 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.049659 s ] [ CPU TIME: 631.161342 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.279621 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.049956 s ] [ CPU TIME: 631.198853 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279621 GB ] [ VIRT MEM : 11.618122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.050954 s ] [ CPU TIME: 631.326139 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285221 GB ] [ VIRT MEM : 11.625019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.097106 s ] [ CPU TIME: 637.190890 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.625153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.353486 s ] [ CPU TIME: 668.733739 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.368154 s ] [ CPU TIME: 670.597533 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.369111 s ] [ CPU TIME: 670.719304 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.369942 s ] [ CPU TIME: 670.825208 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.370699 s ] [ CPU TIME: 670.922466 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.371513 s ] [ CPU TIME: 671.026000 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.372233 s ] [ CPU TIME: 671.117570 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.373098 s ] [ CPU TIME: 671.227781 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.373847 s ] [ CPU TIME: 671.320815 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285442 GB ] [ VIRT MEM : 11.628139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.374602 s ] [ CPU TIME: 671.418496 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.328011 GB ] [ VIRT MEM : 11.710251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.389319 s ] [ CPU TIME: 673.163347 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.328106 GB ] [ VIRT MEM : 11.710251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.389760 s ] [ CPU TIME: 673.221385 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.328171 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.814467 s ] [ CPU TIME: 727.158130 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.328171 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.823200 s ] [ CPU TIME: 728.267533 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.328171 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.824010 s ] [ CPU TIME: 728.371433 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.328171 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.860370 s ] [ CPU TIME: 732.988868 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.328831 GB ] [ VIRT MEM : 11.710442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.860996 s ] [ CPU TIME: 733.069267 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.329052 GB ] [ VIRT MEM : 11.710537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.862204 s ] [ CPU TIME: 733.222855 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6157430739187 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.331997 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.013516 s ] [ CPU TIME: 750.621515 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332169 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.144398 s ] [ CPU TIME: 758.428852 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332169 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.145173 s ] [ CPU TIME: 758.429107 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332169 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.160267 s ] [ CPU TIME: 758.429348 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332169 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.160991 s ] [ CPU TIME: 758.429568 s ] <<<<< .. + + Overlap of perturbed states: + 0.573182753149857 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.1835620884103978E-11 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.61574307 +# PT2 -1.12048027 0.00000000 +# rPT2 -0.71223783 0.00000000 +# +# E+PT2 -295.73622334 0.00000000 +# E+rPT2 -295.32798090 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.615743073919 + Variance = 3.04072974153851 +/- 0.000000000000000E+000 + PT norm = 0.757088339066094 +/- 0.000000000000000E+000 + PT2 = -1.12048026910054 +/- 0.000000000000000E+000 + rPT2 = -0.712237829239539 +/- 0.000000000000000E+000 + E+PT2 = -295.736223343019 +/- 0.000000000000000E+000 + E+rPT2 = -295.327980903158 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332451 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.568790 s ] [ CPU TIME: 758.959447 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1114.83472414813 + Vee = 313.177856394096 + Vecp = 0.000000000000000E+000 + T = 294.183450297095 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341587 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.761472 s ] [ CPU TIME: 783.319563 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341591 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.785059 s ] [ CPU TIME: 786.308529 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341591 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.791459 s ] [ CPU TIME: 787.116308 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341591 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.859355 s ] [ CPU TIME: 795.713399 s ] <<<<< .. + +* Saved determinants 5 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.342384 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.010430 s ] [ CPU TIME: 814.905207 s ] <<<<< .. + +* Energy of state 1 -294.6469904870538 +* S^2 of state 1 0.1379587919597223E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.342564 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.426110 s ] [ CPU TIME: 863.614318 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.342564 GB ] [ VIRT MEM : 11.711040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.426693 s ] [ CPU TIME: 863.691520 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6469904870538 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.460198916017011 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4218684225788113E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.64699049 +# PT2 -1.03592871 0.00000000 +# rPT2 -0.70944356 0.00000000 +# +# E+PT2 -295.68291920 0.00000000 +# E+rPT2 -295.35643404 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.379587919597223E-002 + E = -294.646990487054 + Variance = 2.98478906501108 +/- 0.000000000000000E+000 + PT norm = 0.678379625296199 +/- 0.000000000000000E+000 + PT2 = -1.03592871342421 +/- 0.000000000000000E+000 + rPT2 = -0.709443557354446 +/- 0.000000000000000E+000 + E+PT2 = -295.682919200478 +/- 0.000000000000000E+000 + E+rPT2 = -295.356434044408 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1114.82140482437 + Vee = 313.105160173270 + Vecp = 0.000000000000000E+000 + T = 294.211579781027 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7122 -302.58046183 + =========== =================== + +* Saved determinants 10 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.350735 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.844389 s ] [ CPU TIME: 899.385923 s ] <<<<< .. + +* Energy of state 1 -294.6675720930936 +* S^2 of state 1 0.2281702543107951E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.350746 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.269189 s ] [ CPU TIME: 953.341037 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 1.350746 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.269597 s ] [ CPU TIME: 953.394496 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6675720930936 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.405781077744305 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6883073611663720E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.66757209 +# PT2 -0.98568217 0.00000000 +# rPT2 -0.70116335 0.00000000 +# +# E+PT2 -295.65325427 0.00000000 +# E+rPT2 -295.36873544 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 2.281702543107951E-002 + E = -294.667572093094 + Variance = 2.94271541155423 +/- 0.000000000000000E+000 + PT norm = 0.637009480105520 +/- 0.000000000000000E+000 + PT2 = -0.985682172148539 +/- 0.000000000000000E+000 + rPT2 = -0.701163351643735 +/- 0.000000000000000E+000 + E+PT2 = -295.653254265242 +/- 0.000000000000000E+000 + E+rPT2 = -295.368735444737 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1114.79455299300 + Vee = 313.039512593653 + Vecp = 0.000000000000000E+000 + T = 294.229793923238 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7094 -296.41041139 + -0.7122 -297.60067980 + =========== =================== + +* Saved determinants 20 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.351990 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.538929 s ] [ CPU TIME: 1056.840854 s ] <<<<< .. + +* Energy of state 1 -294.6852734400466 +* S^2 of state 1 0.9788923829701947E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.352005 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.954604 s ] [ CPU TIME: 1109.626337 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + +.. >>>>> [ RES MEM : 1.352005 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.955022 s ] [ CPU TIME: 1109.680806 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6852734400466 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.373036669813659 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9166238291238274E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.68527344 +# PT2 -0.94604721 0.00000000 +# rPT2 -0.68901817 0.00000000 +# +# E+PT2 -295.63132065 0.00000000 +# E+rPT2 -295.37429161 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 9.788923829701947E-003 + E = -294.685273440047 + Variance = 2.90172012892578 +/- 0.000000000000000E+000 + PT norm = 0.610767279586635 +/- 0.000000000000000E+000 + PT2 = -0.946047209840752 +/- 0.000000000000000E+000 + rPT2 = -0.689018167278187 +/- 0.000000000000000E+000 + E+PT2 = -295.631320649887 +/- 0.000000000000000E+000 + E+rPT2 = -295.374291607325 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1114.76773375255 + Vee = 312.977806415509 + Vecp = 0.000000000000000E+000 + T = 294.246979513973 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7012 -295.68950271 + -0.7094 -295.95675244 + -0.7122 -296.51163535 + =========== =================== + +* Saved determinants 40 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.356316 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.675585 s ] [ CPU TIME: 1183.149420 s ] <<<<< .. + +* Energy of state 1 -294.6993431545715 +* S^2 of state 1 0.1408295807929825E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.356388 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.842311 s ] [ CPU TIME: 1204.304569 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + +.. >>>>> [ RES MEM : 1.356388 GB ] [ VIRT MEM : 11.713310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.842741 s ] [ CPU TIME: 1204.362208 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6993431545715 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.353642355165037 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1094570845682617 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.69934315 +# PT2 -0.92070735 0.00000000 +# rPT2 -0.68017031 0.00000000 +# +# E+PT2 -295.62005050 0.00000000 +# E+rPT2 -295.37951347 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.408295807929825E-002 + E = -294.699343154571 + Variance = 2.87262414990503 +/- 0.000000000000000E+000 + PT norm = 0.594678362785327 +/- 0.000000000000000E+000 + PT2 = -0.920707345427056 +/- 0.000000000000000E+000 + rPT2 = -0.680170313756770 +/- 0.000000000000000E+000 + E+PT2 = -295.620050499999 +/- 0.000000000000000E+000 + E+rPT2 = -295.379513468328 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1114.86256100591 + Vee = 313.016928090779 + Vecp = 0.000000000000000E+000 + T = 294.288615377540 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6890 -295.78093906 + -0.7012 -295.72617367 + -0.7094 -295.88240413 + -0.7122 -296.25454968 + =========== =================== + +* Saved determinants 80 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.360100 GB ] [ VIRT MEM : 11.871555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.758372 s ] [ CPU TIME: 1295.707560 s ] <<<<< .. + +* Energy of state 1 -294.7161487645425 +* S^2 of state 1 0.2084431062141181E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.360313 GB ] [ VIRT MEM : 11.871555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.891340 s ] [ CPU TIME: 1312.541329 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 36 +* Number of unique alpha determinants 36 + +.. >>>>> [ RES MEM : 1.360313 GB ] [ VIRT MEM : 11.871555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.891798 s ] [ CPU TIME: 1312.602477 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7161487645425 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.332836461298996 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1306773128801303 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.71614876 +# PT2 -0.89025826 0.00000000 +# rPT2 -0.66794260 0.00000000 +# +# E+PT2 -295.60640702 0.00000000 +# E+rPT2 -295.38409137 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.084431062141181E-002 + E = -294.716148764542 + Variance = 2.83278037597501 +/- 0.000000000000000E+000 + PT norm = 0.576919804911390 +/- 0.000000000000000E+000 + PT2 = -0.890258257943130 +/- 0.000000000000000E+000 + rPT2 = -0.667942604958057 +/- 0.000000000000000E+000 + E+PT2 = -295.606407022486 +/- 0.000000000000000E+000 + E+rPT2 = -295.384091369501 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1114.86641005944 + Vee = 312.995139446139 + Vecp = 0.000000000000000E+000 + T = 294.297447465737 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6802 -295.63416072 + -0.6890 -295.69125863 + -0.7012 -295.69887175 + -0.7094 -295.80479996 + -0.7122 -296.06292083 + =========== =================== + +* Saved determinants 160 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.364811 GB ] [ VIRT MEM : 12.049442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.775546 s ] [ CPU TIME: 1409.515023 s ] <<<<< .. + +* Energy of state 1 -294.7391722748416 +* S^2 of state 1 0.2528389126903011E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.364868 GB ] [ VIRT MEM : 12.049442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.249936 s ] [ CPU TIME: 1465.686310 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 71 +* Number of unique alpha determinants 71 + +.. >>>>> [ RES MEM : 1.364868 GB ] [ VIRT MEM : 12.049442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.250488 s ] [ CPU TIME: 1465.760249 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7391722748416 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.307089999596929 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1594091731720788 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.73917227 +# PT2 -0.85073587 0.00000000 +# rPT2 -0.65086251 0.00000000 +# +# E+PT2 -295.58990815 0.00000000 +# E+rPT2 -295.39003478 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.528389126903011E-002 + E = -294.739172274842 + Variance = 2.77892632088556 +/- 0.000000000000000E+000 + PT norm = 0.554157017096174 +/- 0.000000000000000E+000 + PT2 = -0.850735873748698 +/- 0.000000000000000E+000 + rPT2 = -0.650862506798340 +/- 0.000000000000000E+000 + E+PT2 = -295.589908148590 +/- 0.000000000000000E+000 + E+rPT2 = -295.390034781640 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1114.86988018748 + Vee = 312.960215203451 + Vecp = 0.000000000000000E+000 + T = 294.312818326170 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6679 -295.61651733 + -0.6802 -295.62328487 + -0.6890 -295.65239568 + -0.7012 -295.66802715 + -0.7094 -295.73923697 + -0.7122 -295.91424535 + =========== =================== + +* Saved determinants 320 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.373543 GB ] [ VIRT MEM : 12.262970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.327281 s ] [ CPU TIME: 1585.361162 s ] <<<<< .. + +* Energy of state 1 -294.7696902095405 +* S^2 of state 1 0.2710131705226781E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.373569 GB ] [ VIRT MEM : 12.262970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.749827 s ] [ CPU TIME: 1638.851153 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 129 +* Number of unique alpha determinants 129 + +.. >>>>> [ RES MEM : 1.373569 GB ] [ VIRT MEM : 12.262970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.750448 s ] [ CPU TIME: 1638.934436 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7696902095405 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.277009116143958 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1967776722313009 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.76969021 +# PT2 -0.80246401 0.00000000 +# rPT2 -0.62839333 0.00000000 +# +# E+PT2 -295.57215422 0.00000000 +# E+rPT2 -295.39808354 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.710131705226781E-002 + E = -294.769690209540 + Variance = 2.70812182256191 +/- 0.000000000000000E+000 + PT norm = 0.526316555073045 +/- 0.000000000000000E+000 + PT2 = -0.802464010306866 +/- 0.000000000000000E+000 + rPT2 = -0.628393329508858 +/- 0.000000000000000E+000 + E+PT2 = -295.572154219847 +/- 0.000000000000000E+000 + E+rPT2 = -295.398083539049 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.10868061006 + Vee = 313.057318303684 + Vecp = 0.000000000000000E+000 + T = 294.423997713813 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6509 -295.62318237 + -0.6679 -295.62051742 + -0.6802 -295.62260890 + -0.6890 -295.63781314 + -0.7012 -295.64965811 + -0.7094 -295.69587726 + -0.7122 -295.81223024 + =========== =================== + +* Saved determinants 640 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.390087 GB ] [ VIRT MEM : 12.805553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.885542 s ] [ CPU TIME: 1879.059642 s ] <<<<< .. + +* Energy of state 1 -294.8112515520830 +* S^2 of state 1 0.3495481753839758E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.390091 GB ] [ VIRT MEM : 12.805553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.018774 s ] [ CPU TIME: 1953.375458 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 208 +* Number of unique alpha determinants 208 + +.. >>>>> [ RES MEM : 1.390373 GB ] [ VIRT MEM : 12.805553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.019951 s ] [ CPU TIME: 1953.525623 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8112515520830 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.243433262521678 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2466241500509888 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.81125155 +# PT2 -0.74261577 0.00000000 +# rPT2 -0.59723010 0.00000000 +# +# E+PT2 -295.55386732 0.00000000 +# E+rPT2 -295.40848165 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.495481753839758E-002 + E = -294.811251552083 + Variance = 2.61160635312957 +/- 0.000000000000000E+000 + PT norm = 0.493389564666378 +/- 0.000000000000000E+000 + PT2 = -0.742615772278573 +/- 0.000000000000000E+000 + rPT2 = -0.597230100449903 +/- 0.000000000000000E+000 + E+PT2 = -295.553867324362 +/- 0.000000000000000E+000 + E+rPT2 = -295.408481652533 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.09969966802 + Vee = 312.989544156696 + Vecp = 0.000000000000000E+000 + T = 294.441229576222 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6284 -295.60775710 + -0.6509 -295.61360540 + -0.6679 -295.61501970 + -0.6802 -295.61718098 + -0.6890 -295.62623345 + -0.7012 -295.63471622 + -0.7094 -295.66428036 + =========== =================== + +* Number of unique alpha determinants 338 +* Number of unique beta determinants 338 +* Saved determinants 1280 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.335190 s ] [ CPU TIME: 2244.826736 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.336203 s ] [ CPU TIME: 2244.958811 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.337090 s ] [ CPU TIME: 2245.072101 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.339988 s ] [ CPU TIME: 2245.440625 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.370775 s ] [ CPU TIME: 2249.350671 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.396824 GB ] [ VIRT MEM : 12.836830 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.371047 s ] [ CPU TIME: 2249.385559 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3710608929395676E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -294.8112515521 0.034955 0.238E-01 + 1 -294.8626068954 0.045705 0.379E-03 + 2 -294.8630242577 0.047159 0.102E-04 + 3 -294.8630379564 0.047221 0.263E-06 + 4 -294.8630383855 0.047206 0.972E-08 + 5 -294.8630384008 0.047199 0.315E-09 + 6 -294.8630384013 0.047198 0.678E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.398537 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.407990 s ] [ CPU TIME: 2254.090268 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.398537 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.408264 s ] [ CPU TIME: 2254.126656 s ] <<<<< .. + +* Energy of state 1 -294.8630384012858 +* S^2 of state 1 0.4719815242296952E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.398544 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.688929 s ] [ CPU TIME: 2289.351631 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 67 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.398544 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.694026 s ] [ CPU TIME: 2290.002087 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8630384012858 + +.. >>>>> [ RES MEM : 1.398792 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.697168 s ] [ CPU TIME: 2290.404831 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 67 + +.. >>>>> [ RES MEM : 1.398792 GB ] [ VIRT MEM : 12.837887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.701693 s ] [ CPU TIME: 2290.981952 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3304864317178726E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.536675 0.896E-03 2.487773 0.545E-02 0.208363 0.147E-03 1.4804 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.208471464283838 + ------- + +.. >>>>> [ RES MEM : 1.417900 GB ] [ VIRT MEM : 12.850464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.534185 s ] [ CPU TIME: 2519.369056 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 67 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.417900 GB ] [ VIRT MEM : 12.850464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.539174 s ] [ CPU TIME: 2520.013411 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3072102828635436 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.86303840 +# PT2 -0.67393497 0.00031469 +# rPT2 -0.55767554 0.00026040 +# +# E+PT2 -295.53697338 0.00031469 +# E+rPT2 -295.42071394 0.00026040 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.719815242296952E-002 + E = -294.863038401286 + Variance = 2.48815475853282 +/- 1.775225959759868E-003 + PT norm = 0.456586754389391 +/- 7.913349161813141E-005 + PT2 = -0.673934974473811 +/- 3.146892643322237E-004 + rPT2 = -0.557675538390306 +/- 2.604027266119306E-004 + E+PT2 = -295.536973375760 +/- 3.146892643322237E-004 + E+rPT2 = -295.420713939676 +/- 2.604027266119306E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.23812613059 + Vee = 312.991716965345 + Vecp = 0.000000000000000E+000 + T = 294.525696380943 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5972 -295.59317565 + -0.6284 -295.59903589 + -0.6509 -295.60417657 + -0.6679 -295.60681397 + -0.6802 -295.60924212 + -0.6890 -295.61535970 + -0.7012 -295.62158466 + =========== =================== + +* Number of unique alpha determinants 583 +* Number of unique beta determinants 582 +* Saved determinants 2560 + +.. >>>>> [ RES MEM : 1.422115 GB ] [ VIRT MEM : 12.850464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.962346 s ] [ CPU TIME: 2647.569343 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6789505481719971E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -294.8630384013 0.047198 0.266E-01 + 1 -294.9257857686 0.051487 0.696E-03 + 2 -294.9263520520 0.050172 0.260E-04 + 3 -294.9263828758 0.050418 0.569E-06 + 4 -294.9263838689 0.050406 0.163E-07 + 5 -294.9263838971 0.050406 0.436E-09 + 6 -294.9263838978 0.050407 0.113E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.424667 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.990158 s ] [ CPU TIME: 2651.121696 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.424667 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.990482 s ] [ CPU TIME: 2651.166421 s ] <<<<< .. + +* Energy of state 1 -294.9263838978427 +* S^2 of state 1 0.5040660211968236E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.424816 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.459245 s ] [ CPU TIME: 2692.708194 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.424816 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.462462 s ] [ CPU TIME: 2693.119708 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.9263838978427 + +.. >>>>> [ RES MEM : 1.424828 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.465963 s ] [ CPU TIME: 2693.568512 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 89 + +.. >>>>> [ RES MEM : 1.424828 GB ] [ VIRT MEM : 12.851688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.468248 s ] [ CPU TIME: 2693.860570 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5760293155908584E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.521087 0.555E-03 2.328893 0.308E-02 0.171715 0.134E-03 2.2909 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.171699107139818 + ------- + +.. >>>>> [ RES MEM : 1.480541 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.133455 s ] [ CPU TIME: 3026.493493 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.480541 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.135852 s ] [ CPU TIME: 3026.799693 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3797137614305571 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.92638390 +# PT2 -0.59458019 0.00026442 +# rPT2 -0.50745126 0.00022567 +# +# E+PT2 -295.52096409 0.00026442 +# E+rPT2 -295.43383516 0.00022567 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 5.040660211968236E-002 + E = -294.926383897843 + Variance = 2.32814682711085 +/- 1.407336652824130E-003 + PT norm = 0.414365909722094 +/- 8.439466832120360E-005 + PT2 = -0.594580193010554 +/- 2.644185163360391E-004 + rPT2 = -0.507451264055289 +/- 2.256710060840613E-004 + E+PT2 = -295.520964090853 +/- 2.644185163360391E-004 + E+rPT2 = -295.433835161898 +/- 2.256710060840613E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.22957630717 + Vee = 312.888100398511 + Vecp = 0.000000000000000E+000 + T = 294.557417627796 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5577 -295.56640812 + -0.5972 -295.57697630 + -0.6284 -295.58434641 + -0.6509 -295.59000582 + -0.6679 -295.59363679 + -0.6802 -295.59657702 + -0.6890 -295.60137242 + =========== =================== + +* Number of unique alpha determinants 1057 +* Number of unique beta determinants 1058 +* Saved determinants 5120 + +.. >>>>> [ RES MEM : 1.481709 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.596291 s ] [ CPU TIME: 3130.714162 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1286856457591057E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -294.9263838978 0.050407 0.276E-01 + 1 -295.0004388310 0.050796 0.490E-03 + 2 -295.0009917906 0.050543 0.114E-04 + 3 -295.0010083950 0.050483 0.360E-06 + 4 -295.0010089428 0.050461 0.942E-08 + 5 -295.0010089590 0.050456 0.208E-09 + 6 -295.0010089594 0.050455 0.577E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.486088 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.658639 s ] [ CPU TIME: 3138.675307 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.486088 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.658928 s ] [ CPU TIME: 3138.712882 s ] <<<<< .. + +* Energy of state 1 -295.0010089593675 +* S^2 of state 1 0.5045522618018217E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.486176 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.945088 s ] [ CPU TIME: 3173.400386 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.486176 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.947719 s ] [ CPU TIME: 3173.737692 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0010089593675 + +.. >>>>> [ RES MEM : 1.486301 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.950524 s ] [ CPU TIME: 3174.097217 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.486301 GB ] [ VIRT MEM : 12.914261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.951702 s ] [ CPU TIME: 3174.248279 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1067105248570442 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.510887 0.318E-03 2.136230 0.383E-02 0.136465 0.676E-04 3.9576 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.136165228943470 + ------- + +.. >>>>> [ RES MEM : 1.591030 GB ] [ VIRT MEM : 13.019978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.353865 s ] [ CPU TIME: 3733.446737 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.591030 GB ] [ VIRT MEM : 13.019978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.355000 s ] [ CPU TIME: 3733.595970 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4626321768030944 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.00100896 +# PT2 -0.50843785 0.00013665 +# rPT2 -0.44750344 0.00012027 +# +# E+PT2 -295.50944681 0.00013665 +# E+rPT2 -295.44851240 0.00012027 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 5.045522618018217E-002 + E = -295.001008959367 + Variance = 2.12891152789386 +/- 8.650910252646343E-004 + PT norm = 0.369005730231212 +/- 4.436512332469660E-005 + PT2 = -0.508437847478610 +/- 1.366463093119311E-004 + rPT2 = -0.447503439223722 +/- 1.202697511162172E-004 + E+PT2 = -295.509446806846 +/- 1.366463093119311E-004 + E+rPT2 = -295.448512398591 +/- 1.202697511162172E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.22238763859 + Vee = 312.773767927519 + Vecp = 0.000000000000000E+000 + T = 294.589936368685 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5075 -295.55807624 + -0.5577 -295.56145485 + -0.5972 -295.56794201 + -0.6284 -295.57374922 + -0.6509 -295.57858211 + -0.6679 -295.58207271 + -0.6802 -295.58491486 + =========== =================== + +* Number of unique alpha determinants 1850 +* Number of unique beta determinants 1850 +* Saved determinants 10240 + +.. >>>>> [ RES MEM : 1.592049 GB ] [ VIRT MEM : 13.019978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.831588 s ] [ CPU TIME: 3790.562960 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2419735118746758E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.0010089594 0.050455 0.280E-01 + 1 -295.0851545676 0.047871 0.657E-03 + 2 -295.0858750986 0.046574 0.188E-04 + 3 -295.0859043221 0.046540 0.595E-06 + 4 -295.0859053932 0.046488 0.247E-07 + 5 -295.0859054363 0.046483 0.869E-09 + 6 -295.0859054379 0.046484 0.262E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.600010 GB ] [ VIRT MEM : 13.029766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.985928 s ] [ CPU TIME: 3810.229422 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.597584 GB ] [ VIRT MEM : 13.024872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.986550 s ] [ CPU TIME: 3810.313208 s ] <<<<< .. + +* Energy of state 1 -295.0859054378927 +* S^2 of state 1 0.4648357262408148E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.597614 GB ] [ VIRT MEM : 13.024872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.133068 s ] [ CPU TIME: 3825.442663 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.597614 GB ] [ VIRT MEM : 13.024872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.137097 s ] [ CPU TIME: 3825.959339 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -295.0859054378927 + +.. >>>>> [ RES MEM : 1.594021 GB ] [ VIRT MEM : 13.019978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.142448 s ] [ CPU TIME: 3826.644468 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.590302 GB ] [ VIRT MEM : 13.016068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.144088 s ] [ CPU TIME: 3826.854976 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10643 +* Number of fragmented tasks 403 +* Number of threads for PT2 128 +* Memory (Gb) 0.2049913734197616 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.504057 0.222E-02 1.885106 0.690E-02 0.103088 0.704E-03 3.9668 + 21 -295.505198 0.358E-03 1.893229 0.173E-02 0.103236 0.917E-04 5.2383 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.103231154554716 + ------- + +.. >>>>> [ RES MEM : 1.829655 GB ] [ VIRT MEM : 13.250942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.721720 s ] [ CPU TIME: 4537.144009 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.829655 GB ] [ VIRT MEM : 13.250942 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.723552 s ] [ CPU TIME: 4537.381559 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5529960398251791 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.08590544 +# PT2 -0.41927960 0.00032306 +# rPT2 -0.38004691 0.00029283 +# +# E+PT2 -295.50518503 0.00032306 +# E+rPT2 -295.46595235 0.00029283 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.648357262408148E-002 + E = -295.085905437893 + Variance = 1.89330234587023 +/- 1.653141512221231E-003 + PT norm = 0.321296054371535 +/- 1.203397009976393E-004 + PT2 = -0.419279596178435 +/- 3.230576763378146E-004 + rPT2 = -0.380046914418098 +/- 2.928286379550317E-004 + E+PT2 = -295.505185034071 +/- 3.230576763378146E-004 + E+rPT2 = -295.465952352311 +/- 2.928286379550317E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.17209309143 + Vee = 312.625774120020 + Vecp = 0.000000000000000E+000 + T = 294.602739150500 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4475 -295.56420824 + -0.5075 -295.56167251 + -0.5577 -295.56227763 + -0.5972 -295.56561554 + -0.6284 -295.56933401 + -0.6509 -295.57277114 + -0.6679 -295.57547616 + =========== =================== + +* Number of unique alpha determinants 3159 +* Number of unique beta determinants 3159 +* Saved determinants 20480 + +.. >>>>> [ RES MEM : 1.830418 GB ] [ VIRT MEM : 13.247032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.682392 s ] [ CPU TIME: 4647.219211 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4541146755218506E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.0859054379 0.046484 0.255E-01 + 1 -295.1739013490 0.039134 0.336E-03 + 2 -295.1744601079 0.038642 0.116E-04 + 3 -295.1744791136 0.038592 0.418E-06 + 4 -295.1744798723 0.038568 0.150E-07 + 5 -295.1744799015 0.038564 0.510E-09 + 6 -295.1744799025 0.038565 0.181E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.846146 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.838968 s ] [ CPU TIME: 4667.251213 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.838840 GB ] [ VIRT MEM : 13.257778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.840381 s ] [ CPU TIME: 4667.436134 s ] <<<<< .. + +* Energy of state 1 -295.1744799025464 +* S^2 of state 1 0.3856467971285587E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.829720 GB ] [ VIRT MEM : 13.248951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.472523 s ] [ CPU TIME: 4740.631895 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.830269 GB ] [ VIRT MEM : 13.248951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.479665 s ] [ CPU TIME: 4741.546857 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -295.1744799025464 + +.. >>>>> [ RES MEM : 1.834869 GB ] [ VIRT MEM : 13.255150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.487044 s ] [ CPU TIME: 4742.491902 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.831352 GB ] [ VIRT MEM : 13.251415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.488797 s ] [ CPU TIME: 4742.717081 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21608 +* Number of fragmented tasks 564 +* Number of threads for PT2 128 +* Memory (Gb) 0.4014867529273033 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.504558 0.205E-02 1.614059 0.124E-01 0.074630 0.366E-03 5.3568 + 20 -295.504959 0.408E-03 1.614639 0.375E-02 0.074771 0.446E-04 6.5801 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.476089784625960E-002 + ------- + +.. >>>>> [ RES MEM : 2.246334 GB ] [ VIRT MEM : 13.659885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.774476 s ] [ CPU TIME: 5670.631134 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.246334 GB ] [ VIRT MEM : 13.659885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.775904 s ] [ CPU TIME: 5670.815345 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6450189555313171 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.17447990 +# PT2 -0.33048507 0.00034930 +# rPT2 -0.30749636 0.00032500 +# +# E+PT2 -295.50496497 0.00034930 +# E+rPT2 -295.48197627 0.00032500 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.856467971285587E-002 + E = -295.174479902546 + Variance = 1.61507402643904 +/- 3.226056015278060E-003 + PT norm = 0.273424391461807 +/- 7.212813699623724E-005 + PT2 = -0.330485067377259 +/- 3.492983507115897E-004 + rPT2 = -0.307496363181361 +/- 3.250009852531456E-004 + E+PT2 = -295.504964969924 +/- 3.492983507115897E-004 + E+rPT2 = -295.481976265728 +/- 3.250009852531456E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.20467046404 + Vee = 312.499257926039 + Vecp = 0.000000000000000E+000 + T = 294.673258252438 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3800 -295.54989160 + -0.4475 -295.55582533 + -0.5075 -295.55707758 + -0.5577 -295.55842768 + -0.5972 -295.56101641 + -0.6284 -295.56386963 + -0.6509 -295.56656256 + =========== =================== + +* Number of unique alpha determinants 5818 +* Number of unique beta determinants 5818 +* Saved determinants 40960 + +.. >>>>> [ RES MEM : 2.246456 GB ] [ VIRT MEM : 13.660767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.914365 s ] [ CPU TIME: 5793.719964 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8805490657687187E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.1744799025 0.038565 0.215E-01 + 1 -295.2580767812 0.026132 0.400E-03 + 2 -295.2586827337 0.025440 0.109E-04 + 3 -295.2587031819 0.025319 0.484E-06 + 4 -295.2587041062 0.025294 0.197E-07 + 5 -295.2587041474 0.025292 0.701E-09 + 6 -295.2587041489 0.025292 0.273E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.276993 GB ] [ VIRT MEM : 13.714489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.329741 s ] [ CPU TIME: 5846.873398 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.262341 GB ] [ VIRT MEM : 13.682255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.332117 s ] [ CPU TIME: 5847.182058 s ] <<<<< .. + +* Energy of state 1 -295.2587041489104 +* S^2 of state 1 0.2529156168169299E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.240520 GB ] [ VIRT MEM : 13.660767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.264977 s ] [ CPU TIME: 5924.517048 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.240520 GB ] [ VIRT MEM : 13.660767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.274087 s ] [ CPU TIME: 5925.685044 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -295.2587041489104 + +.. >>>>> [ RES MEM : 2.243195 GB ] [ VIRT MEM : 13.664501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.282700 s ] [ CPU TIME: 5926.787168 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.239460 GB ] [ VIRT MEM : 13.660767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.284422 s ] [ CPU TIME: 5927.010453 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 54332 +* Number of fragmented tasks 11143 +* Number of threads for PT2 128 +* Memory (Gb) 0.7944775119423866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.511261 0.233E-02 1.340046 0.138E-01 0.052366 0.491E-03 6.6105 + 18 -295.510888 0.749E-03 1.341275 0.474E-02 0.052221 0.131E-03 8.7475 + 24 -295.510723 0.630E-03 1.340450 0.428E-02 0.052178 0.107E-03 9.9315 + 27 -295.510680 0.584E-03 1.339659 0.396E-02 0.052191 0.101E-03 10.9691 + 30 -295.510618 0.537E-03 1.339255 0.371E-02 0.052184 0.892E-04 12.2856 + 33 -295.510793 0.517E-03 1.340772 0.364E-02 0.052204 0.843E-04 13.3793 + 38 -295.510843 0.472E-03 1.341461 0.339E-02 0.052200 0.754E-04 14.4989 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.219398302483121E-002 + ------- + +.. >>>>> [ RES MEM : 2.776325 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.638658 s ] [ CPU TIME: 7879.565394 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.776325 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.640765 s ] [ CPU TIME: 7879.837821 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7284861873731685 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.25870415 +# PT2 -0.25214543 0.00044414 +# rPT2 -0.23963778 0.00042211 +# +# E+PT2 -295.51084958 0.00044414 +# E+rPT2 -295.49834193 0.00042211 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.529156168169299E-002 + E = -295.258704148910 + Variance = 1.34177665711438 +/- 3.187910530709278E-003 + PT norm = 0.228460025004006 +/- 1.573492861004197E-004 + PT2 = -0.252145430421506 +/- 4.441379487276300E-004 + rPT2 = -0.239637780190153 +/- 4.221065277819105E-004 + E+PT2 = -295.510849579332 +/- 4.441379487276300E-004 + E+rPT2 = -295.498341929101 +/- 4.221065277819105E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.31793359379 + Vee = 312.434207611829 + Vecp = 0.000000000000000E+000 + T = 294.767347450031 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3075 -295.55613611 + -0.3800 -295.55334932 + -0.4475 -295.55537523 + -0.5075 -295.55619773 + -0.5577 -295.55717261 + -0.5972 -295.55897852 + -0.6284 -295.56104734 + =========== =================== + +* Number of unique alpha determinants 11470 +* Number of unique beta determinants 11470 +* Saved determinants 81920 + +.. >>>>> [ RES MEM : 2.777142 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.125974 s ] [ CPU TIME: 7992.358123 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1750949285924435 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.2587041489 0.025292 0.155E-01 + 1 -295.3241338973 0.011241 0.434E-03 + 2 -295.3246835752 0.010766 0.101E-04 + 3 -295.3247049207 0.010676 0.423E-06 + 4 -295.3247058416 0.010659 0.171E-07 + 5 -295.3247058810 0.010657 0.672E-09 + 6 -295.3247058826 0.010657 0.241E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.853638 GB ] [ VIRT MEM : 14.283993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.340743 s ] [ CPU TIME: 8147.551155 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.824345 GB ] [ VIRT MEM : 14.219532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.345352 s ] [ CPU TIME: 8148.143409 s ] <<<<< .. + +* Energy of state 1 -295.3247058826074 +* S^2 of state 1 0.1065722535502003E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.783249 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.241962 s ] [ CPU TIME: 8238.410106 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.784660 GB ] [ VIRT MEM : 14.176559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.261672 s ] [ CPU TIME: 8240.933335 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -295.3247058826074 + +.. >>>>> [ RES MEM : 2.797997 GB ] [ VIRT MEM : 14.186348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.288884 s ] [ CPU TIME: 8244.413247 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.797997 GB ] [ VIRT MEM : 14.186348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.290362 s ] [ CPU TIME: 8244.606504 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 119720 +* Number of fragmented tasks 16206 +* Number of threads for PT2 128 +* Memory (Gb) 1.580459029972553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.516215 0.120E-02 1.104109 0.811E-02 0.036465 0.476E-03 7.5136 + 5 -295.516815 0.105E-02 1.110874 0.717E-02 0.036461 0.270E-03 8.6884 + 6 -295.516984 0.861E-03 1.108114 0.646E-02 0.036624 0.277E-03 10.2503 + 7 -295.517756 0.108E-02 1.112943 0.740E-02 0.036766 0.275E-03 12.4255 + 9 -295.517316 0.681E-03 1.110684 0.541E-02 0.036682 0.168E-03 14.6986 + 11 -295.517183 0.731E-03 1.109503 0.484E-02 0.036667 0.171E-03 16.5316 + 12 -295.517267 0.671E-03 1.110500 0.452E-02 0.036669 0.156E-03 17.8237 + 13 -295.517305 0.618E-03 1.112545 0.465E-02 0.036630 0.148E-03 19.1957 + 14 -295.517563 0.588E-03 1.113748 0.459E-02 0.036694 0.144E-03 20.2256 + 15 -295.517791 0.594E-03 1.114852 0.441E-02 0.036738 0.141E-03 21.3766 + 17 -295.517688 0.557E-03 1.113551 0.403E-02 0.036745 0.132E-03 22.3936 + 18 -295.517894 0.565E-03 1.114230 0.386E-02 0.036787 0.132E-03 24.1768 + 19 -295.517764 0.531E-03 1.113686 0.364E-02 0.036753 0.120E-03 25.3880 + 21 -295.517737 0.578E-03 1.112193 0.437E-02 0.036783 0.115E-03 26.7724 + 23 -295.517525 0.532E-03 1.111392 0.405E-02 0.036725 0.105E-03 28.4841 + 24 -295.517637 0.522E-03 1.112075 0.394E-02 0.036745 0.102E-03 29.8264 + 26 -295.517684 0.486E-03 1.112608 0.366E-02 0.036744 0.963E-04 30.9770 + 27 -295.517810 0.485E-03 1.113346 0.360E-02 0.036765 0.950E-04 32.3603 + 28 -295.517867 0.476E-03 1.112610 0.345E-02 0.036812 0.953E-04 33.5930 + 29 -295.517883 0.459E-03 1.113084 0.337E-02 0.036806 0.921E-04 34.8251 + 30 -295.517992 0.457E-03 1.113244 0.325E-02 0.036837 0.945E-04 35.9355 + 32 -295.518030 0.431E-03 1.114392 0.318E-02 0.036819 0.893E-04 38.0441 + 34 -295.518035 0.432E-03 1.114691 0.304E-02 0.036814 0.903E-04 40.0695 + 36 -295.518067 0.422E-03 1.115350 0.307E-02 0.036813 0.859E-04 41.8152 + 38 -295.518035 0.375E-03 1.115160 0.275E-02 0.036805 0.797E-04 42.8160 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.680506243672028E-002 + ------- + +.. >>>>> [ RES MEM : 3.987770 GB ] [ VIRT MEM : 15.381630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.165361 s ] [ CPU TIME: 13836.567936 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.987770 GB ] [ VIRT MEM : 15.381630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.167576 s ] [ CPU TIME: 13836.854323 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7917573230238266 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.32470588 +# PT2 -0.19332954 0.00037469 +# rPT2 -0.18646662 0.00036139 +# +# E+PT2 -295.51803542 0.00037469 +# E+rPT2 -295.51117250 0.00036139 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.065722535502003E-002 + E = -295.324705882607 + Variance = 1.11516030877922 +/- 2.748903456044614E-003 + PT norm = 0.191846455366578 +/- 2.077250763326600E-004 + PT2 = -0.193329537258603 +/- 3.746944733304609E-004 + rPT2 = -0.186466621607958 +/- 3.613933678620805E-004 + E+PT2 = -295.518035419866 +/- 3.746944733304609E-004 + E+rPT2 = -295.511172504215 +/- 3.613933678620805E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.37662633334 + Vee = 312.378823313724 + Vecp = 0.000000000000000E+000 + T = 294.815422753992 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2396 -295.55616821 + -0.3075 -295.55615223 + -0.3800 -295.55454211 + -0.4475 -295.55550014 + -0.5075 -295.55601319 + -0.5577 -295.55669701 + -0.5972 -295.55799644 + =========== =================== + +* Number of unique alpha determinants 24273 +* Number of unique beta determinants 24275 +* Saved determinants 163840 + +.. >>>>> [ RES MEM : 3.973362 GB ] [ VIRT MEM : 15.373730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.651445 s ] [ CPU TIME: 14079.502354 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3570536226034164 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3247058826 0.010657 0.793E-02 + 1 -295.3591049316 0.002947 0.152E-03 + 2 -295.3594067796 0.002842 0.793E-05 + 3 -295.3594230545 0.002862 0.481E-06 + 4 -295.3594240687 0.002869 0.301E-07 + 5 -295.3594241350 0.002869 0.151E-08 + 6 -295.3594241384 0.002869 0.711E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.011219 GB ] [ VIRT MEM : 15.490055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.461795 s ] [ CPU TIME: 14695.305745 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.874554 GB ] [ VIRT MEM : 15.275200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.475823 s ] [ CPU TIME: 14697.114559 s ] <<<<< .. + +* Energy of state 1 -295.3594241383722 +* S^2 of state 1 0.2868992211353441E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.869278 GB ] [ VIRT MEM : 15.275200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.564799 s ] [ CPU TIME: 14792.813198 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.870525 GB ] [ VIRT MEM : 15.275200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.601033 s ] [ CPU TIME: 14797.449915 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -295.3594241383722 + +.. >>>>> [ RES MEM : 3.892536 GB ] [ VIRT MEM : 15.296692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.645579 s ] [ CPU TIME: 14803.150898 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.892548 GB ] [ VIRT MEM : 15.296692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.648210 s ] [ CPU TIME: 14803.486602 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 235606 +* Number of fragmented tasks 19736 +* Number of threads for PT2 128 +* Memory (Gb) 3.152422066032886 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.521877 0.121E-02 0.985262 0.978E-02 0.029197 0.227E-03 13.2058 + 4 -295.521571 0.940E-03 0.982268 0.731E-02 0.029156 0.183E-03 16.8080 + 5 -295.521578 0.711E-03 0.983475 0.568E-02 0.029125 0.143E-03 20.2374 + 6 -295.521957 0.698E-03 0.985004 0.485E-02 0.029214 0.148E-03 23.7699 + 7 -295.522336 0.706E-03 0.987366 0.475E-02 0.029283 0.143E-03 27.1026 + 8 -295.522079 0.530E-03 0.988156 0.412E-02 0.029161 0.130E-03 30.5827 + 9 -295.522158 0.472E-03 0.988275 0.361E-02 0.029175 0.115E-03 33.9413 + 10 -295.522277 0.438E-03 0.989768 0.357E-02 0.029183 0.103E-03 35.2078 + 11 -295.522704 0.590E-03 0.994171 0.555E-02 0.029225 0.103E-03 37.1397 + 12 -295.522597 0.570E-03 0.994370 0.522E-02 0.029181 0.108E-03 40.2800 + 13 -295.522604 0.523E-03 0.993440 0.489E-02 0.029211 0.104E-03 42.8328 + 14 -295.522614 0.484E-03 0.993569 0.452E-02 0.029204 0.961E-04 46.7326 + 15 -295.522536 0.457E-03 0.993102 0.423E-02 0.029195 0.898E-04 49.1651 + 17 -295.522614 0.424E-03 0.993190 0.394E-02 0.029219 0.812E-04 51.0711 + 18 -295.522635 0.400E-03 0.993382 0.372E-02 0.029218 0.765E-04 54.1925 + 19 -295.522764 0.400E-03 0.994697 0.376E-02 0.029226 0.727E-04 57.3119 + 20 -295.522690 0.386E-03 0.993788 0.368E-02 0.029218 0.694E-04 60.6507 + 21 -295.522706 0.371E-03 0.994102 0.348E-02 0.029208 0.705E-04 62.2781 + 22 -295.522695 0.353E-03 0.993968 0.332E-02 0.029209 0.672E-04 64.0520 + 23 -295.522554 0.367E-03 0.993269 0.325E-02 0.029175 0.725E-04 66.2624 + 24 -295.522766 0.411E-03 0.994388 0.331E-02 0.029217 0.810E-04 68.0083 + 25 -295.522771 0.394E-03 0.994657 0.318E-02 0.029205 0.786E-04 69.6003 + 26 -295.522757 0.379E-03 0.994038 0.312E-02 0.029219 0.769E-04 71.0383 + 27 -295.522919 0.379E-03 0.995333 0.317E-02 0.029244 0.708E-04 74.1827 + 28 -295.523134 0.425E-03 0.997617 0.383E-02 0.029259 0.698E-04 77.5253 + 29 -295.523170 0.411E-03 0.997522 0.369E-02 0.029276 0.696E-04 80.3562 + 30 -295.523118 0.400E-03 0.997090 0.359E-02 0.029276 0.672E-04 83.7122 + 32 -295.523135 0.379E-03 0.996171 0.334E-02 0.029311 0.718E-04 87.9788 + 33 -295.523172 0.369E-03 0.996382 0.325E-02 0.029315 0.697E-04 89.5974 + 34 -295.523042 0.381E-03 0.995710 0.322E-02 0.029288 0.727E-04 92.5302 + 35 -295.522930 0.387E-03 0.994780 0.327E-02 0.029273 0.722E-04 94.2059 + 36 -295.523050 0.373E-03 0.995582 0.310E-02 0.029289 0.708E-04 95.7926 + 37 -295.523085 0.364E-03 0.995947 0.304E-02 0.029289 0.689E-04 96.9317 + 38 -295.523194 0.371E-03 0.996705 0.305E-02 0.029303 0.684E-04 98.2652 + 39 -295.523155 0.364E-03 0.996349 0.299E-02 0.029301 0.667E-04 102.2469 + 41 -295.523115 0.349E-03 0.996027 0.289E-02 0.029294 0.635E-04 104.8090 + 42 -295.523232 0.360E-03 0.996945 0.297E-02 0.029307 0.634E-04 107.6550 + 43 -295.523198 0.350E-03 0.996835 0.288E-02 0.029300 0.630E-04 110.8368 + 45 -295.523208 0.363E-03 0.996866 0.299E-02 0.029301 0.628E-04 112.7233 + 47 -295.523071 0.333E-03 0.996031 0.281E-02 0.029280 0.580E-04 116.2832 + 48 -295.523122 0.330E-03 0.996014 0.275E-02 0.029298 0.597E-04 117.7953 + 49 -295.523182 0.329E-03 0.996416 0.273E-02 0.029308 0.593E-04 119.5496 + 50 -295.523278 0.337E-03 0.997220 0.279E-02 0.029321 0.595E-04 121.4976 + 51 -295.523261 0.330E-03 0.997562 0.276E-02 0.029309 0.596E-04 122.8193 + 52 -295.523324 0.325E-03 0.998611 0.276E-02 0.029296 0.546E-04 124.2641 + 53 -295.523267 0.324E-03 0.998148 0.275E-02 0.029289 0.540E-04 125.3113 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.928860394584523E-002 + ------- + +.. >>>>> [ RES MEM : 5.099373 GB ] [ VIRT MEM : 16.526848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.074761 s ] [ CPU TIME: 30914.709044 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.099373 GB ] [ VIRT MEM : 16.526848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 251.083945 s ] [ CPU TIME: 30915.882056 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8236935475357131 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.35942414 +# PT2 -0.16384245 0.00032386 +# rPT2 -0.15918028 0.00031465 +# +# E+PT2 -295.52326659 0.00032386 +# E+rPT2 -295.51860442 0.00031465 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 2.868992211353441E-003 + E = -295.359424138372 + Variance = 0.998148256068098 +/- 2.751661992385935E-003 + PT norm = 0.171139136219175 +/- 1.578149107800139E-004 + PT2 = -0.163842449060994 +/- 3.238612605323044E-004 + rPT2 = -0.159180280858928 +/- 3.146457264665722E-004 + E+PT2 = -295.523266587433 +/- 3.238612605323044E-004 + E+rPT2 = -295.518604419231 +/- 3.146457264665722E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.40996832503 + Vee = 312.345875490237 + Vecp = 0.000000000000000E+000 + T = 294.846994313399 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1865 -295.56195997 + -0.2396 -295.55822425 + -0.3075 -295.55731331 + -0.3800 -295.55580099 + -0.4475 -295.55623376 + -0.5075 -295.55650026 + -0.5577 -295.55695936 + =========== =================== + +* Number of unique alpha determinants 44447 +* Number of unique beta determinants 44449 +* Saved determinants 327680 + +.. >>>>> [ RES MEM : 3.405151 GB ] [ VIRT MEM : 14.826042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255.370968 s ] [ CPU TIME: 31297.507316 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6924378052353859 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3594241384 0.002869 0.339E-02 + 1 -295.3733380430 0.002645 0.334E-03 + 2 -295.3738607239 0.002812 0.306E-04 + 3 -295.3739441057 0.002962 0.308E-05 + 4 -295.3739512161 0.002993 0.281E-06 + 5 -295.3739518546 0.003000 0.182E-07 + 6 -295.3739519030 0.003003 0.170E-08 + 7 -295.3739519068 0.003004 0.171E-09 + 8 -295.3739519072 0.003004 0.123E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.704224 GB ] [ VIRT MEM : 15.234718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.030492 s ] [ CPU TIME: 33045.857037 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.401455 GB ] [ VIRT MEM : 14.805019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 269.058245 s ] [ CPU TIME: 33049.409017 s ] <<<<< .. + +* Energy of state 1 -295.3739519071961 +* S^2 of state 1 0.3004041375121234E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.367336 GB ] [ VIRT MEM : 14.773655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.211118 s ] [ CPU TIME: 33151.840799 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.378838 GB ] [ VIRT MEM : 14.771679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.337503 s ] [ CPU TIME: 33168.014498 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -295.3739519071961 + +.. >>>>> [ RES MEM : 3.397682 GB ] [ VIRT MEM : 14.793667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.455521 s ] [ CPU TIME: 33183.119574 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.397854 GB ] [ VIRT MEM : 14.793667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.462872 s ] [ CPU TIME: 33184.057945 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 441132 +* Number of fragmented tasks 21489 +* Number of threads for PT2 128 +* Memory (Gb) 6.296348138153553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.526441 0.391E-02 0.950979 0.277E-01 0.026409 0.587E-03 34.0936 + 4 -295.526825 0.266E-02 0.955527 0.191E-01 0.026445 0.402E-03 42.7211 + 5 -295.527317 0.208E-02 0.957252 0.145E-01 0.026515 0.313E-03 50.9015 + 6 -295.526623 0.182E-02 0.952139 0.129E-01 0.026423 0.270E-03 59.4149 + 7 -295.526963 0.157E-02 0.954695 0.111E-01 0.026483 0.235E-03 66.8497 + 8 -295.526545 0.142E-02 0.952762 0.965E-02 0.026378 0.234E-03 74.8841 + 9 -295.526331 0.127E-02 0.952451 0.848E-02 0.026319 0.214E-03 83.6207 + 10 -295.526233 0.113E-02 0.952754 0.756E-02 0.026275 0.196E-03 86.6584 + 11 -295.525978 0.106E-02 0.950300 0.727E-02 0.026249 0.179E-03 89.1201 + 12 -295.525866 0.998E-03 0.950179 0.680E-02 0.026218 0.173E-03 96.7038 + 13 -295.525777 0.921E-03 0.949715 0.626E-02 0.026193 0.161E-03 101.3701 + 14 -295.526131 0.924E-03 0.954033 0.727E-02 0.026201 0.149E-03 108.5339 + 15 -295.526308 0.878E-03 0.954006 0.676E-02 0.026271 0.156E-03 114.5372 + 16 -295.526045 0.862E-03 0.952872 0.642E-02 0.026217 0.156E-03 115.5488 + 17 -295.526499 0.929E-03 0.955630 0.673E-02 0.026299 0.161E-03 118.7138 + 18 -295.526408 0.880E-03 0.954720 0.640E-02 0.026290 0.152E-03 124.7656 + 19 -295.526356 0.833E-03 0.953999 0.610E-02 0.026286 0.143E-03 132.1027 + 20 -295.526242 0.798E-03 0.952789 0.591E-02 0.026276 0.136E-03 139.5662 + 21 -295.526270 0.780E-03 0.953151 0.568E-02 0.026269 0.136E-03 141.3627 + 22 -295.526344 0.747E-03 0.953312 0.541E-02 0.026297 0.132E-03 146.9219 + 23 -295.526422 0.718E-03 0.953846 0.520E-02 0.026310 0.127E-03 150.7287 + 24 -295.526577 0.704E-03 0.954699 0.505E-02 0.026345 0.127E-03 154.9820 + 25 -295.526480 0.682E-03 0.953787 0.493E-02 0.026334 0.122E-03 157.6989 + 26 -295.526583 0.664E-03 0.954826 0.485E-02 0.026342 0.117E-03 159.8909 + 27 -295.526599 0.641E-03 0.954894 0.467E-02 0.026345 0.114E-03 167.2653 + 28 -295.526480 0.629E-03 0.953714 0.465E-02 0.026336 0.111E-03 174.5450 + 29 -295.526496 0.607E-03 0.954036 0.450E-02 0.026329 0.107E-03 180.9418 + 30 -295.526570 0.591E-03 0.954571 0.438E-02 0.026344 0.104E-03 187.8587 + 31 -295.526620 0.573E-03 0.955176 0.428E-02 0.026345 0.101E-03 190.6109 + 32 -295.526584 0.572E-03 0.955553 0.429E-02 0.026321 0.992E-04 197.5986 + 33 -295.526654 0.559E-03 0.956032 0.419E-02 0.026331 0.966E-04 201.1330 + 34 -295.526650 0.542E-03 0.955725 0.407E-02 0.026337 0.939E-04 208.5592 + 35 -295.526736 0.534E-03 0.956595 0.405E-02 0.026341 0.912E-04 212.2934 + 36 -295.526714 0.519E-03 0.956478 0.393E-02 0.026338 0.887E-04 215.7810 + 37 -295.526750 0.493E-03 0.957136 0.378E-02 0.026333 0.840E-04 218.3251 + 38 -295.526816 0.485E-03 0.957694 0.372E-02 0.026342 0.823E-04 220.4206 + 39 -295.527011 0.511E-03 0.959218 0.393E-02 0.026363 0.829E-04 223.3549 + 40 -295.527010 0.498E-03 0.959452 0.384E-02 0.026360 0.809E-04 225.8626 + 41 -295.527112 0.496E-03 0.959944 0.378E-02 0.026381 0.817E-04 232.0898 + 42 -295.527073 0.486E-03 0.959657 0.370E-02 0.026375 0.799E-04 239.3163 + 43 -295.527025 0.457E-03 0.959120 0.348E-02 0.026373 0.762E-04 244.4354 + 44 -295.526903 0.463E-03 0.958134 0.354E-02 0.026357 0.762E-04 246.1183 + 45 -295.527022 0.468E-03 0.958923 0.355E-02 0.026377 0.770E-04 248.7977 + 46 -295.527024 0.458E-03 0.959061 0.347E-02 0.026374 0.754E-04 249.8862 + 47 -295.526932 0.422E-03 0.958412 0.328E-02 0.026356 0.708E-04 256.2961 + 48 -295.526925 0.413E-03 0.958416 0.321E-02 0.026353 0.694E-04 258.3731 + 49 -295.527004 0.412E-03 0.959048 0.321E-02 0.026360 0.683E-04 262.3770 + 50 -295.526986 0.404E-03 0.959010 0.315E-02 0.026351 0.674E-04 266.0503 + 51 -295.526899 0.406E-03 0.958600 0.311E-02 0.026334 0.685E-04 269.4855 + 52 -295.526842 0.384E-03 0.958059 0.300E-02 0.026330 0.641E-04 272.2814 + 53 -295.526697 0.404E-03 0.956834 0.319E-02 0.026315 0.647E-04 273.7501 + 54 -295.526595 0.409E-03 0.955937 0.325E-02 0.026305 0.643E-04 277.6853 + 55 -295.526534 0.406E-03 0.955521 0.322E-02 0.026295 0.638E-04 279.8403 + 56 -295.526438 0.410E-03 0.954672 0.328E-02 0.026287 0.633E-04 281.3027 + 58 -295.526509 0.389E-03 0.955073 0.308E-02 0.026304 0.605E-04 286.8559 + 60 -295.526574 0.379E-03 0.955362 0.299E-02 0.026317 0.595E-04 289.0191 + 61 -295.526534 0.375E-03 0.954997 0.297E-02 0.026313 0.587E-04 291.2180 + 62 -295.526555 0.369E-03 0.955257 0.293E-02 0.026313 0.577E-04 293.7632 + 63 -295.526532 0.364E-03 0.955101 0.289E-02 0.026311 0.569E-04 298.1468 + 65 -295.526496 0.354E-03 0.954788 0.281E-02 0.026307 0.552E-04 300.4007 + 67 -295.526565 0.341E-03 0.955442 0.275E-02 0.026317 0.530E-04 302.6264 + 68 -295.526577 0.337E-03 0.955789 0.274E-02 0.026313 0.523E-04 304.7125 + 69 -295.526555 0.332E-03 0.955732 0.270E-02 0.026309 0.517E-04 307.8581 + 70 -295.526535 0.328E-03 0.955444 0.267E-02 0.026308 0.510E-04 309.0449 + 71 -295.526479 0.328E-03 0.955009 0.267E-02 0.026299 0.511E-04 312.7285 + 73 -295.526622 0.336E-03 0.956206 0.276E-02 0.026316 0.511E-04 315.1530 + 74 -295.526638 0.332E-03 0.956395 0.273E-02 0.026318 0.505E-04 320.0900 + 75 -295.526618 0.328E-03 0.956353 0.269E-02 0.026311 0.503E-04 321.4269 + 76 -295.526607 0.324E-03 0.956231 0.266E-02 0.026311 0.496E-04 323.7598 + 77 -295.526615 0.319E-03 0.956316 0.260E-02 0.026309 0.500E-04 329.8306 + 79 -295.526618 0.312E-03 0.956321 0.255E-02 0.026313 0.489E-04 331.2418 + 80 -295.526612 0.308E-03 0.956177 0.252E-02 0.026314 0.483E-04 336.2610 + 81 -295.526594 0.305E-03 0.955943 0.250E-02 0.026314 0.477E-04 338.1670 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.631449450456745E-002 + ------- + +.. >>>>> [ RES MEM : 6.270668 GB ] [ VIRT MEM : 17.703381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 613.119410 s ] [ CPU TIME: 76686.032071 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.270668 GB ] [ VIRT MEM : 17.703381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 613.126347 s ] [ CPU TIME: 76686.919375 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8360098370837048 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.37395191 +# PT2 -0.15264258 0.00030462 +# rPT2 -0.14872886 0.00029680 +# +# E+PT2 -295.52659449 0.00030462 +# E+rPT2 -295.52268077 0.00029680 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.004041375121234E-003 + E = -295.373951907196 + Variance = 0.955942819746664 +/- 2.503066496082963E-003 + PT norm = 0.162217429718780 +/- 1.470420774489108E-004 + PT2 = -0.152642584861531 +/- 3.046151436524403E-004 + rPT2 = -0.148728860090021 +/- 2.968048734413393E-004 + E+PT2 = -295.526594492058 +/- 3.046151436524403E-004 + E+rPT2 = -295.522680767286 +/- 2.968048734413393E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.42757182944 + Vee = 312.324142077942 + Vecp = 0.000000000000000E+000 + T = 294.871803461283 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1592 -295.58068921 + -0.1865 -295.56665688 + -0.2396 -295.56083278 + -0.3075 -295.55903829 + -0.3800 -295.55731975 + -0.4475 -295.55738522 + -0.5075 -295.55744363 + =========== =================== + +* Number of unique alpha determinants 73989 +* Number of unique beta determinants 74010 +* Saved determinants 655360 + +.. >>>>> [ RES MEM : 3.508110 GB ] [ VIRT MEM : 14.870483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 621.161508 s ] [ CPU TIME: 77303.184039 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.306585919111967 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3739519072 0.003004 0.236E-02 + 1 -295.3843026695 0.003536 0.288E-03 + 2 -295.3847262188 0.003756 0.325E-04 + 3 -295.3848392240 0.004009 0.466E-05 + 4 -295.3848513854 0.004069 0.624E-06 + 5 -295.3848528335 0.004093 0.594E-07 + 6 -295.3848530101 0.004108 0.858E-08 + 7 -295.3848530311 0.004113 0.992E-09 + 8 -295.3848530336 0.004115 0.853E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.215229 GB ] [ VIRT MEM : 15.829922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 648.898857 s ] [ CPU TIME: 80854.439592 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.609726 GB ] [ VIRT MEM : 14.970535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 648.974045 s ] [ CPU TIME: 80864.063476 s ] <<<<< .. + +* Energy of state 1 -295.3848530335832 +* S^2 of state 1 0.4114885676757572E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.593525 GB ] [ VIRT MEM : 14.966702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.052958 s ] [ CPU TIME: 80995.890067 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.482758 GB ] [ VIRT MEM : 14.833309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.353764 s ] [ CPU TIME: 81034.391479 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -295.3848530335832 + +.. >>>>> [ RES MEM : 3.561577 GB ] [ VIRT MEM : 14.920654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.514854 s ] [ CPU TIME: 81055.007811 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.561714 GB ] [ VIRT MEM : 14.920654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 653.541837 s ] [ CPU TIME: 81058.461406 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 872778 +* Number of fragmented tasks 23006 +* Number of threads for PT2 128 +* Memory (Gb) 12.58426660001278 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.528413 0.128E-02 0.918385 0.481E-02 0.024164 0.321E-03 86.3217 + 4 -295.529385 0.138E-02 0.921258 0.468E-02 0.024392 0.330E-03 107.6781 + 5 -295.529823 0.115E-02 0.930502 0.105E-01 0.024316 0.262E-03 128.3041 + 6 -295.529156 0.116E-02 0.927365 0.907E-02 0.024187 0.251E-03 149.6068 + 7 -295.529097 0.882E-03 0.926393 0.739E-02 0.024174 0.192E-03 168.3884 + 8 -295.528992 0.767E-03 0.924222 0.675E-02 0.024171 0.165E-03 189.0132 + 9 -295.528800 0.647E-03 0.922924 0.575E-02 0.024154 0.136E-03 210.0571 + 10 -295.528502 0.654E-03 0.921193 0.543E-02 0.024111 0.129E-03 217.8232 + 11 -295.528510 0.589E-03 0.921483 0.490E-02 0.024110 0.116E-03 224.7562 + 12 -295.528738 0.585E-03 0.922721 0.464E-02 0.024141 0.111E-03 242.6617 + 13 -295.528677 0.541E-03 0.922972 0.427E-02 0.024114 0.105E-03 255.5496 + 14 -295.528915 0.538E-03 0.923175 0.386E-02 0.024180 0.118E-03 273.5358 + 15 -295.528710 0.542E-03 0.920973 0.423E-02 0.024169 0.111E-03 288.9977 + 16 -295.528646 0.511E-03 0.921294 0.397E-02 0.024146 0.106E-03 290.1469 + 17 -295.528751 0.491E-03 0.922509 0.392E-02 0.024157 0.100E-03 298.3827 + 18 -295.528500 0.527E-03 0.921746 0.382E-02 0.024094 0.116E-03 312.9448 + 19 -295.528235 0.566E-03 0.920668 0.377E-02 0.024026 0.130E-03 331.1878 + 20 -295.528103 0.553E-03 0.919380 0.381E-02 0.024010 0.124E-03 350.2478 + 21 -295.528426 0.619E-03 0.921610 0.426E-02 0.024054 0.126E-03 353.7387 + 22 -295.528247 0.617E-03 0.920298 0.427E-02 0.024029 0.123E-03 365.3140 + 23 -295.528286 0.593E-03 0.921150 0.424E-02 0.024015 0.117E-03 372.4692 + 24 -295.528405 0.580E-03 0.921717 0.410E-02 0.024033 0.114E-03 387.3452 + 25 -295.528318 0.563E-03 0.921213 0.396E-02 0.024014 0.111E-03 393.5051 + 26 -295.528268 0.543E-03 0.920809 0.383E-02 0.024014 0.106E-03 398.9608 + 27 -295.528292 0.523E-03 0.921238 0.371E-02 0.024010 0.102E-03 415.1444 + 28 -295.528497 0.545E-03 0.922444 0.377E-02 0.024044 0.104E-03 432.3477 + 29 -295.528568 0.530E-03 0.922376 0.364E-02 0.024064 0.103E-03 448.2929 + 30 -295.528637 0.514E-03 0.922285 0.348E-02 0.024082 0.102E-03 464.7290 + 31 -295.528621 0.497E-03 0.922289 0.337E-02 0.024079 0.990E-04 470.5204 + 32 -295.528651 0.482E-03 0.922333 0.326E-02 0.024082 0.959E-04 486.2755 + 33 -295.528738 0.475E-03 0.922452 0.316E-02 0.024106 0.959E-04 496.1359 + 34 -295.528846 0.474E-03 0.923467 0.323E-02 0.024117 0.937E-04 511.2934 + 35 -295.528954 0.473E-03 0.923920 0.317E-02 0.024142 0.943E-04 518.8507 + 36 -295.529052 0.447E-03 0.924015 0.301E-02 0.024172 0.907E-04 527.2119 + 37 -295.529071 0.435E-03 0.924463 0.296E-02 0.024170 0.882E-04 532.8552 + 38 -295.529058 0.424E-03 0.923884 0.294E-02 0.024181 0.865E-04 539.1339 + 39 -295.529210 0.440E-03 0.924482 0.292E-02 0.024214 0.905E-04 544.9269 + 40 -295.529079 0.449E-03 0.923439 0.303E-02 0.024196 0.900E-04 549.6116 + 41 -295.529010 0.443E-03 0.922921 0.301E-02 0.024185 0.884E-04 563.5650 + 42 -295.528973 0.429E-03 0.922501 0.294E-02 0.024183 0.847E-04 576.8964 + 43 -295.529065 0.429E-03 0.923375 0.301E-02 0.024191 0.832E-04 591.7553 + 44 -295.528958 0.432E-03 0.922673 0.302E-02 0.024173 0.833E-04 595.2684 + 45 -295.528991 0.424E-03 0.922903 0.296E-02 0.024179 0.816E-04 601.3545 + 46 -295.529130 0.431E-03 0.923899 0.294E-02 0.024200 0.862E-04 604.4882 + 47 -295.529195 0.426E-03 0.924419 0.293E-02 0.024207 0.846E-04 619.3070 + 48 -295.529256 0.422E-03 0.924791 0.289E-02 0.024216 0.833E-04 625.5002 + 49 -295.529137 0.430E-03 0.924134 0.291E-02 0.024193 0.847E-04 630.3444 + 50 -295.529032 0.427E-03 0.923497 0.289E-02 0.024171 0.844E-04 642.9814 + 51 -295.529091 0.423E-03 0.924002 0.288E-02 0.024176 0.829E-04 648.2335 + 52 -295.529130 0.416E-03 0.924454 0.286E-02 0.024179 0.813E-04 654.0195 + 53 -295.529236 0.422E-03 0.925143 0.289E-02 0.024199 0.823E-04 657.9529 + 54 -295.529298 0.411E-03 0.925508 0.281E-02 0.024208 0.800E-04 667.6872 + 55 -295.529318 0.404E-03 0.926099 0.282E-02 0.024204 0.786E-04 673.2374 + 56 -295.529316 0.397E-03 0.926050 0.277E-02 0.024206 0.772E-04 677.1676 + 58 -295.529267 0.385E-03 0.925660 0.269E-02 0.024200 0.747E-04 687.9301 + 59 -295.529243 0.379E-03 0.925400 0.266E-02 0.024198 0.734E-04 689.6503 + 60 -295.529261 0.373E-03 0.925586 0.262E-02 0.024197 0.722E-04 695.8495 + 61 -295.529188 0.375E-03 0.924931 0.264E-02 0.024194 0.714E-04 701.4728 + 62 -295.529162 0.370E-03 0.924788 0.260E-02 0.024190 0.703E-04 705.8065 + 63 -295.529192 0.365E-03 0.924929 0.256E-02 0.024196 0.695E-04 716.1560 + 64 -295.529177 0.360E-03 0.924910 0.252E-02 0.024191 0.685E-04 717.1929 + 65 -295.529281 0.369E-03 0.925408 0.253E-02 0.024214 0.711E-04 725.1578 + 68 -295.529171 0.364E-03 0.924822 0.250E-02 0.024190 0.691E-04 731.7046 + 69 -295.529175 0.359E-03 0.924901 0.247E-02 0.024190 0.681E-04 737.9567 + 70 -295.529184 0.354E-03 0.924838 0.243E-02 0.024193 0.672E-04 740.1531 + 71 -295.529118 0.355E-03 0.924304 0.246E-02 0.024185 0.667E-04 750.7155 + 72 -295.529167 0.353E-03 0.924716 0.246E-02 0.024192 0.661E-04 751.7988 + 73 -295.529223 0.353E-03 0.924932 0.243E-02 0.024205 0.664E-04 754.9350 + 74 -295.529212 0.348E-03 0.924700 0.241E-02 0.024205 0.655E-04 765.6150 + 75 -295.529180 0.342E-03 0.924474 0.239E-02 0.024199 0.641E-04 768.5695 + 76 -295.529178 0.337E-03 0.924242 0.237E-02 0.024203 0.633E-04 772.7652 + 77 -295.529121 0.338E-03 0.923826 0.237E-02 0.024195 0.631E-04 782.4178 + 78 -295.529115 0.333E-03 0.924007 0.235E-02 0.024190 0.625E-04 789.2431 + 79 -295.529132 0.330E-03 0.924152 0.232E-02 0.024192 0.618E-04 790.2690 + 80 -295.529103 0.327E-03 0.923779 0.232E-02 0.024191 0.610E-04 800.9832 + 81 -295.529017 0.334E-03 0.923072 0.240E-02 0.024181 0.611E-04 804.3360 + 82 -295.528965 0.334E-03 0.922903 0.238E-02 0.024168 0.616E-04 809.3425 + 83 -295.528964 0.330E-03 0.923023 0.235E-02 0.024165 0.609E-04 811.2325 + 84 -295.528940 0.327E-03 0.922840 0.233E-02 0.024161 0.603E-04 818.0967 + 85 -295.528898 0.325E-03 0.922500 0.233E-02 0.024156 0.598E-04 821.6212 + 86 -295.528932 0.331E-03 0.922862 0.237E-02 0.024157 0.596E-04 829.2606 + 87 -295.528913 0.328E-03 0.922772 0.234E-02 0.024154 0.590E-04 836.7851 + 88 -295.528833 0.334E-03 0.922108 0.241E-02 0.024144 0.592E-04 837.8680 + 89 -295.528879 0.333E-03 0.922309 0.239E-02 0.024153 0.593E-04 842.6266 + 90 -295.528854 0.330E-03 0.922134 0.237E-02 0.024149 0.588E-04 844.2250 + 91 -295.528861 0.327E-03 0.922229 0.235E-02 0.024149 0.581E-04 854.7518 + 92 -295.528823 0.325E-03 0.921854 0.235E-02 0.024146 0.575E-04 858.7849 + 93 -295.528811 0.322E-03 0.921738 0.233E-02 0.024144 0.569E-04 863.6396 + 94 -295.528763 0.320E-03 0.921477 0.230E-02 0.024136 0.571E-04 865.6106 + 95 -295.528808 0.320E-03 0.921730 0.229E-02 0.024144 0.571E-04 868.0541 + 96 -295.528824 0.317E-03 0.921906 0.227E-02 0.024144 0.565E-04 876.5821 + 97 -295.528816 0.314E-03 0.922038 0.225E-02 0.024138 0.562E-04 882.1866 + 98 -295.528842 0.312E-03 0.922219 0.224E-02 0.024143 0.558E-04 885.9489 + 100 -295.528808 0.307E-03 0.921923 0.220E-02 0.024138 0.549E-04 890.4741 + 101 -295.528755 0.308E-03 0.921582 0.221E-02 0.024131 0.548E-04 893.9661 + 103 -295.528732 0.303E-03 0.921432 0.217E-02 0.024127 0.538E-04 903.0315 + 104 -295.528683 0.304E-03 0.921021 0.219E-02 0.024121 0.536E-04 911.4974 + 105 -295.528695 0.301E-03 0.921106 0.217E-02 0.024122 0.530E-04 918.0083 + 107 -295.528734 0.293E-03 0.921452 0.212E-02 0.024125 0.510E-04 922.4032 + 109 -295.528777 0.292E-03 0.921636 0.209E-02 0.024134 0.510E-04 926.1350 + 110 -295.528817 0.292E-03 0.921956 0.209E-02 0.024138 0.507E-04 930.7445 + 111 -295.528904 0.302E-03 0.922504 0.214E-02 0.024153 0.522E-04 936.7678 + 112 -295.528862 0.302E-03 0.922378 0.213E-02 0.024143 0.527E-04 939.7728 + 113 -295.528861 0.299E-03 0.922368 0.211E-02 0.024142 0.522E-04 946.1702 + 114 -295.528899 0.299E-03 0.922507 0.210E-02 0.024151 0.524E-04 953.8821 + 115 -295.528890 0.297E-03 0.922487 0.208E-02 0.024149 0.520E-04 956.4939 + 116 -295.528930 0.297E-03 0.922920 0.210E-02 0.024153 0.517E-04 957.6785 + 117 -295.528933 0.294E-03 0.922931 0.209E-02 0.024153 0.513E-04 959.8606 + 118 -295.528954 0.294E-03 0.923183 0.209E-02 0.024153 0.511E-04 963.7623 + 119 -295.528922 0.293E-03 0.922878 0.209E-02 0.024150 0.508E-04 966.0305 + 120 -295.528943 0.291E-03 0.922953 0.208E-02 0.024155 0.507E-04 973.8718 + 121 -295.528936 0.289E-03 0.922955 0.206E-02 0.024153 0.503E-04 975.4115 + 122 -295.528938 0.287E-03 0.922954 0.204E-02 0.024153 0.499E-04 980.3577 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.415331329720398E-002 + ------- + +.. >>>>> [ RES MEM : 3.433121 GB ] [ VIRT MEM : 14.870071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1639.572957 s ] [ CPU TIME: 206273.484078 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.411755 GB ] [ VIRT MEM : 14.847622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1639.645383 s ] [ CPU TIME: 206282.755821 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8453643262051697 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38485303 +# PT2 -0.14408514 0.00028666 +# rPT2 -0.14068708 0.00027990 +# +# E+PT2 -295.52893817 0.00028666 +# E+rPT2 -295.52554011 0.00027990 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.114885676757572E-003 + E = -295.384853033583 + Variance = 0.922953628037910 +/- 2.043372565129554E-003 + PT norm = 0.155413362672596 +/- 1.604491645109598E-004 + PT2 = -0.144085136993793 +/- 2.866602232137363E-004 + rPT2 = -0.140687077923830 +/- 2.798997176417365E-004 + E+PT2 = -295.528938170577 +/- 2.866602232137363E-004 + E+rPT2 = -295.525540111507 +/- 2.798997176417365E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.45722523655 + Vee = 312.313398078372 + Vecp = 0.000000000000000E+000 + T = 294.901299741578 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1487 -295.57556295 + -0.1592 -295.57846503 + -0.1865 -295.56894202 + -0.2396 -295.56265523 + -0.3075 -295.56039000 + -0.3800 -295.55854138 + -0.4475 -295.55837981 + =========== =================== + +* Number of unique alpha determinants 121608 +* Number of unique beta determinants 121622 +* Saved determinants 1310720 + +.. >>>>> [ RES MEM : 3.706387 GB ] [ VIRT MEM : 15.425510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1655.456131 s ] [ CPU TIME: 207580.246056 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.474466916173697 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3848530336 0.004115 0.214E-02 + 1 -295.3947776962 0.004682 0.146E-03 + 2 -295.3950457399 0.004885 0.191E-04 + 3 -295.3951133344 0.005166 0.477E-05 + 4 -295.3951248049 0.005280 0.673E-06 + 5 -295.3951265973 0.005315 0.101E-06 + 6 -295.3951268958 0.005333 0.171E-07 + 7 -295.3951269446 0.005346 0.267E-08 + 8 -295.3951269520 0.005351 0.372E-09 + 9 -295.3951269529 0.005352 0.469E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.293858 GB ] [ VIRT MEM : 17.468494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1728.888354 s ] [ CPU TIME: 216905.622150 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.024292 GB ] [ VIRT MEM : 15.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1729.021723 s ] [ CPU TIME: 216922.691529 s ] <<<<< .. + +* Energy of state 1 -295.3951269529455 +* S^2 of state 1 0.5352032440211707E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.008446 GB ] [ VIRT MEM : 15.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1736.035801 s ] [ CPU TIME: 217081.532835 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.712383 GB ] [ VIRT MEM : 15.412300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1736.626213 s ] [ CPU TIME: 217151.577429 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -295.3951269529455 + +.. >>>>> [ RES MEM : 3.914536 GB ] [ VIRT MEM : 15.639366 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1737.018151 s ] [ CPU TIME: 217201.741343 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.924103 GB ] [ VIRT MEM : 15.650112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1737.039548 s ] [ CPU TIME: 217204.479768 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1668754 +* Number of fragmented tasks 24357 +* Number of threads for PT2 128 +* Memory (Gb) 25.16010345466435 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.532917 0.137E-02 0.897906 0.619E-02 0.022639 0.358E-03 405.7003 + 4 -295.530163 0.315E-02 0.878779 0.214E-01 0.022201 0.537E-03 514.3007 + 5 -295.529782 0.243E-02 0.875918 0.165E-01 0.022151 0.413E-03 617.9315 + 6 -295.530260 0.202E-02 0.877981 0.134E-01 0.022232 0.344E-03 721.4483 + 7 -295.530308 0.172E-02 0.880879 0.118E-01 0.022181 0.296E-03 810.2768 + 8 -295.531393 0.186E-02 0.889583 0.136E-01 0.022306 0.286E-03 917.4748 + 9 -295.530965 0.170E-02 0.887044 0.123E-01 0.022238 0.262E-03 1012.8786 + 10 -295.530394 0.163E-02 0.882937 0.118E-01 0.022167 0.245E-03 1048.6731 + 11 -295.529709 0.163E-02 0.876902 0.123E-01 0.022090 0.235E-03 1098.1621 + 12 -295.529765 0.148E-02 0.878155 0.113E-01 0.022080 0.214E-03 1191.0133 + 13 -295.529995 0.138E-02 0.879282 0.104E-01 0.022127 0.202E-03 1252.0481 + 14 -295.529869 0.127E-02 0.877664 0.973E-02 0.022126 0.181E-03 1337.8360 + 15 -295.529915 0.118E-02 0.877340 0.905E-02 0.022143 0.170E-03 1403.2510 + 16 -295.529897 0.111E-02 0.877175 0.846E-02 0.022145 0.158E-03 1410.0326 + 17 -295.530123 0.106E-02 0.879614 0.832E-02 0.022162 0.150E-03 1445.9293 + 18 -295.530161 0.100E-02 0.881311 0.794E-02 0.022126 0.145E-03 1518.3655 + 19 -295.530143 0.948E-03 0.881910 0.753E-02 0.022119 0.137E-03 1611.0147 + 20 -295.530165 0.899E-03 0.883309 0.728E-02 0.022090 0.133E-03 1698.9340 + 21 -295.530040 0.864E-03 0.882471 0.697E-02 0.022070 0.128E-03 1713.8026 + 22 -295.530366 0.887E-03 0.884395 0.692E-02 0.022120 0.132E-03 1764.2637 + 23 -295.530248 0.852E-03 0.883550 0.665E-02 0.022099 0.127E-03 1801.0154 + 24 -295.530324 0.819E-03 0.883690 0.637E-02 0.022121 0.124E-03 1846.2769 + 25 -295.530370 0.787E-03 0.884159 0.612E-02 0.022119 0.119E-03 1889.4470 + 26 -295.530226 0.770E-03 0.883616 0.591E-02 0.022091 0.118E-03 1907.0583 + 27 -295.530225 0.740E-03 0.883119 0.570E-02 0.022102 0.114E-03 1991.2061 + 28 -295.530183 0.714E-03 0.882868 0.550E-02 0.022091 0.110E-03 2072.7395 + 29 -295.530363 0.713E-03 0.884364 0.539E-02 0.022118 0.114E-03 2154.2141 + 30 -295.530490 0.701E-03 0.885386 0.531E-02 0.022131 0.111E-03 2231.1265 + 31 -295.530364 0.689E-03 0.884263 0.526E-02 0.022115 0.108E-03 2258.0902 + 32 -295.530325 0.668E-03 0.884431 0.509E-02 0.022101 0.106E-03 2335.7308 + 33 -295.530531 0.696E-03 0.885660 0.524E-02 0.022139 0.109E-03 2370.7750 + 34 -295.530493 0.676E-03 0.885352 0.509E-02 0.022136 0.106E-03 2451.9255 + 35 -295.530461 0.657E-03 0.884830 0.497E-02 0.022141 0.103E-03 2485.5356 + 36 -295.530281 0.663E-03 0.883204 0.510E-02 0.022121 0.102E-03 2524.5885 + 37 -295.530353 0.649E-03 0.883904 0.501E-02 0.022126 0.989E-04 2549.8145 + 38 -295.530400 0.627E-03 0.884008 0.483E-02 0.022141 0.961E-04 2584.9742 + 39 -295.530344 0.614E-03 0.883805 0.471E-02 0.022126 0.947E-04 2612.9601 + 40 -295.530366 0.598E-03 0.883903 0.459E-02 0.022129 0.923E-04 2651.7845 + 41 -295.530440 0.588E-03 0.883955 0.448E-02 0.022151 0.927E-04 2726.4688 + 42 -295.530339 0.583E-03 0.883223 0.443E-02 0.022139 0.913E-04 2796.8038 + 43 -295.530232 0.579E-03 0.882412 0.440E-02 0.022126 0.901E-04 2871.1346 + 44 -295.530265 0.569E-03 0.882856 0.435E-02 0.022124 0.876E-04 2885.9355 + 45 -295.530281 0.557E-03 0.883285 0.427E-02 0.022120 0.856E-04 2922.0535 + 46 -295.530330 0.547E-03 0.883583 0.419E-02 0.022129 0.842E-04 2935.3752 + 47 -295.530234 0.540E-03 0.882572 0.414E-02 0.022120 0.829E-04 3007.8894 + 48 -295.530318 0.535E-03 0.883178 0.410E-02 0.022130 0.818E-04 3039.4938 + 49 -295.530155 0.549E-03 0.881800 0.424E-02 0.022112 0.823E-04 3065.2901 + 50 -295.530111 0.540E-03 0.881363 0.418E-02 0.022107 0.807E-04 3117.4388 + 51 -295.530318 0.568E-03 0.882571 0.427E-02 0.022145 0.877E-04 3159.8213 + 52 -295.530397 0.562E-03 0.882925 0.424E-02 0.022159 0.859E-04 3188.6423 + 53 -295.530446 0.554E-03 0.883447 0.419E-02 0.022162 0.843E-04 3200.2116 + 54 -295.530414 0.544E-03 0.883414 0.411E-02 0.022153 0.832E-04 3248.8268 + 55 -295.530411 0.534E-03 0.883702 0.405E-02 0.022145 0.821E-04 3281.0559 + 56 -295.530391 0.525E-03 0.883882 0.398E-02 0.022137 0.811E-04 3293.2843 + 57 -295.530395 0.516E-03 0.883786 0.391E-02 0.022142 0.798E-04 3301.9936 + 58 -295.530329 0.506E-03 0.883533 0.384E-02 0.022127 0.783E-04 3349.5352 + 59 -295.530299 0.499E-03 0.883253 0.379E-02 0.022125 0.770E-04 3353.2981 + 60 -295.530376 0.496E-03 0.883913 0.378E-02 0.022133 0.761E-04 3380.0594 + 61 -295.530328 0.490E-03 0.883508 0.374E-02 0.022127 0.751E-04 3408.0890 + 62 -295.530305 0.483E-03 0.883645 0.368E-02 0.022117 0.744E-04 3433.2739 + 63 -295.530401 0.485E-03 0.884372 0.370E-02 0.022132 0.747E-04 3486.0014 + 64 -295.530351 0.480E-03 0.883857 0.368E-02 0.022128 0.736E-04 3494.7625 + 65 -295.530314 0.474E-03 0.883689 0.362E-02 0.022119 0.730E-04 3507.5468 + 66 -295.530321 0.455E-03 0.883630 0.345E-02 0.022121 0.712E-04 3513.2021 + 67 -295.530294 0.449E-03 0.883619 0.340E-02 0.022115 0.705E-04 3528.1029 + 68 -295.530268 0.443E-03 0.883491 0.335E-02 0.022111 0.696E-04 3545.3277 + 69 -295.530325 0.440E-03 0.883988 0.334E-02 0.022116 0.688E-04 3580.2407 + 70 -295.530401 0.441E-03 0.884475 0.333E-02 0.022129 0.690E-04 3590.6348 + 71 -295.530340 0.439E-03 0.883764 0.336E-02 0.022126 0.681E-04 3638.3292 + 72 -295.530325 0.433E-03 0.884018 0.332E-02 0.022117 0.676E-04 3642.7202 + 73 -295.530348 0.428E-03 0.884336 0.329E-02 0.022119 0.667E-04 3657.6649 + 74 -295.530453 0.420E-03 0.884737 0.323E-02 0.022143 0.656E-04 3717.6177 + 75 -295.530534 0.422E-03 0.885169 0.321E-02 0.022158 0.663E-04 3728.3161 + 76 -295.530528 0.416E-03 0.885091 0.317E-02 0.022156 0.654E-04 3742.8090 + 77 -295.530560 0.412E-03 0.885470 0.315E-02 0.022157 0.646E-04 3787.5668 + 78 -295.530572 0.407E-03 0.885708 0.312E-02 0.022155 0.638E-04 3813.0589 + 79 -295.530612 0.404E-03 0.886013 0.310E-02 0.022159 0.631E-04 3821.1722 + 80 -295.530580 0.400E-03 0.885876 0.306E-02 0.022154 0.625E-04 3866.2956 + 81 -295.530631 0.398E-03 0.886571 0.310E-02 0.022155 0.618E-04 3886.6351 + 82 -295.530693 0.398E-03 0.887043 0.310E-02 0.022164 0.617E-04 3928.4409 + 83 -295.530660 0.397E-03 0.886752 0.307E-02 0.022162 0.617E-04 3937.6000 + 84 -295.530641 0.392E-03 0.886461 0.305E-02 0.022164 0.610E-04 3962.9247 + 85 -295.530622 0.388E-03 0.886301 0.301E-02 0.022161 0.603E-04 3979.6209 + 86 -295.530644 0.384E-03 0.886742 0.301E-02 0.022159 0.596E-04 4004.4944 + 87 -295.530648 0.380E-03 0.886828 0.298E-02 0.022158 0.589E-04 4037.5099 + 88 -295.530672 0.376E-03 0.887091 0.296E-02 0.022161 0.583E-04 4043.2192 + 89 -295.530635 0.374E-03 0.886913 0.293E-02 0.022153 0.581E-04 4061.1060 + 90 -295.530579 0.374E-03 0.886515 0.292E-02 0.022146 0.579E-04 4072.2872 + 91 -295.530513 0.376E-03 0.886060 0.293E-02 0.022137 0.580E-04 4123.4987 + 92 -295.530564 0.375E-03 0.886287 0.290E-02 0.022147 0.583E-04 4149.3422 + 93 -295.530601 0.369E-03 0.886642 0.287E-02 0.022147 0.571E-04 4171.0293 + 94 -295.530597 0.365E-03 0.886770 0.284E-02 0.022144 0.566E-04 4180.6606 + 95 -295.530566 0.362E-03 0.886669 0.281E-02 0.022138 0.564E-04 4194.2396 + 96 -295.530550 0.359E-03 0.886685 0.278E-02 0.022133 0.560E-04 4218.0234 + 97 -295.530523 0.356E-03 0.886532 0.276E-02 0.022129 0.555E-04 4247.1709 + 98 -295.530499 0.354E-03 0.886328 0.274E-02 0.022127 0.550E-04 4260.0069 + 99 -295.530537 0.349E-03 0.886440 0.271E-02 0.022136 0.544E-04 4265.9791 + 100 -295.530519 0.346E-03 0.886334 0.268E-02 0.022133 0.539E-04 4282.2635 + 101 -295.530510 0.343E-03 0.886328 0.266E-02 0.022130 0.535E-04 4295.0740 + 102 -295.530533 0.340E-03 0.886340 0.263E-02 0.022137 0.535E-04 4299.3327 + 103 -295.530513 0.337E-03 0.886120 0.261E-02 0.022135 0.530E-04 4337.5943 + 104 -295.530519 0.334E-03 0.886168 0.259E-02 0.022135 0.525E-04 4384.2794 + 105 -295.530543 0.332E-03 0.886326 0.257E-02 0.022139 0.521E-04 4413.2380 + 106 -295.530600 0.334E-03 0.886731 0.258E-02 0.022147 0.523E-04 4417.2176 + 107 -295.530607 0.331E-03 0.886564 0.256E-02 0.022153 0.521E-04 4432.3018 + 108 -295.530711 0.344E-03 0.887249 0.262E-02 0.022170 0.544E-04 4436.1875 + 109 -295.530669 0.343E-03 0.886904 0.262E-02 0.022164 0.543E-04 4450.3035 + 110 -295.530689 0.341E-03 0.886962 0.260E-02 0.022169 0.541E-04 4470.5105 + 111 -295.530741 0.334E-03 0.887293 0.257E-02 0.022178 0.529E-04 4491.5476 + 112 -295.530728 0.332E-03 0.887047 0.256E-02 0.022179 0.524E-04 4506.2994 + 113 -295.530721 0.329E-03 0.887023 0.254E-02 0.022176 0.520E-04 4534.2211 + 114 -295.530738 0.326E-03 0.887041 0.252E-02 0.022180 0.517E-04 4566.0598 + 115 -295.530696 0.326E-03 0.886702 0.252E-02 0.022174 0.516E-04 4585.7741 + 116 -295.530704 0.323E-03 0.886824 0.250E-02 0.022174 0.512E-04 4591.4113 + 117 -295.530737 0.322E-03 0.887081 0.249E-02 0.022178 0.509E-04 4600.0825 + 118 -295.530775 0.322E-03 0.887287 0.248E-02 0.022185 0.510E-04 4617.1760 + 119 -295.530785 0.319E-03 0.887260 0.246E-02 0.022189 0.507E-04 4629.6507 + 120 -295.530815 0.318E-03 0.887540 0.245E-02 0.022193 0.505E-04 4666.4427 + 121 -295.530790 0.316E-03 0.887366 0.244E-02 0.022188 0.503E-04 4673.2014 + 122 -295.530797 0.314E-03 0.887468 0.242E-02 0.022188 0.498E-04 4698.2091 + 123 -295.530796 0.315E-03 0.887417 0.241E-02 0.022188 0.498E-04 4735.8845 + 124 -295.530815 0.313E-03 0.887590 0.240E-02 0.022190 0.494E-04 4774.9598 + 125 -295.530821 0.310E-03 0.887621 0.238E-02 0.022191 0.491E-04 4800.6108 + 126 -295.530864 0.311E-03 0.887900 0.238E-02 0.022198 0.493E-04 4831.7054 + 127 -295.530923 0.314E-03 0.888281 0.239E-02 0.022208 0.499E-04 4840.6020 + 128 -295.530938 0.312E-03 0.888421 0.237E-02 0.022209 0.495E-04 4868.4812 + 129 -295.530945 0.309E-03 0.888428 0.235E-02 0.022211 0.491E-04 4881.9013 + 131 -295.530957 0.306E-03 0.888620 0.233E-02 0.022210 0.486E-04 4907.9685 + 132 -295.530934 0.305E-03 0.888362 0.231E-02 0.022210 0.489E-04 4919.1760 + 133 -295.530895 0.305E-03 0.887956 0.233E-02 0.022206 0.486E-04 4927.1605 + 134 -295.530924 0.304E-03 0.888144 0.232E-02 0.022211 0.485E-04 4948.7389 + 135 -295.530962 0.304E-03 0.888313 0.231E-02 0.022220 0.489E-04 4963.7030 + 136 -295.530968 0.302E-03 0.888409 0.229E-02 0.022219 0.486E-04 4981.8057 + 137 -295.530954 0.300E-03 0.888295 0.228E-02 0.022218 0.482E-04 5013.3388 + 138 -295.530964 0.298E-03 0.888197 0.226E-02 0.022224 0.482E-04 5035.3098 + 139 -295.531028 0.303E-03 0.888550 0.228E-02 0.022235 0.492E-04 5048.8518 + 140 -295.531035 0.301E-03 0.888699 0.226E-02 0.022234 0.489E-04 5051.1371 + 141 -295.531024 0.299E-03 0.888598 0.225E-02 0.022232 0.486E-04 5070.5411 + 142 -295.531076 0.296E-03 0.888757 0.221E-02 0.022245 0.487E-04 5086.7679 + 143 -295.531056 0.295E-03 0.888676 0.219E-02 0.022241 0.486E-04 5113.9938 + 144 -295.531043 0.293E-03 0.888600 0.218E-02 0.022239 0.483E-04 5127.7797 + 145 -295.531030 0.291E-03 0.888528 0.217E-02 0.022237 0.480E-04 5139.2245 + 146 -295.531044 0.290E-03 0.888591 0.215E-02 0.022240 0.478E-04 5154.7040 + 147 -295.531020 0.289E-03 0.888339 0.215E-02 0.022238 0.475E-04 5177.5342 + 148 -295.530983 0.289E-03 0.888052 0.216E-02 0.022234 0.474E-04 5190.7175 + 149 -295.530999 0.287E-03 0.888127 0.214E-02 0.022237 0.472E-04 5212.9594 + 150 -295.530961 0.288E-03 0.887810 0.215E-02 0.022232 0.472E-04 5220.1709 + 151 -295.530982 0.287E-03 0.887941 0.214E-02 0.022236 0.471E-04 5235.5508 + 152 -295.531001 0.286E-03 0.888072 0.213E-02 0.022239 0.468E-04 5263.9669 + 153 -295.531033 0.286E-03 0.888379 0.214E-02 0.022242 0.466E-04 5287.3982 + 154 -295.531007 0.279E-03 0.888244 0.211E-02 0.022236 0.454E-04 5313.1239 + 155 -295.531018 0.278E-03 0.888266 0.209E-02 0.022240 0.452E-04 5338.9999 + 156 -295.531045 0.277E-03 0.888497 0.209E-02 0.022242 0.451E-04 5356.0458 + 157 -295.531076 0.277E-03 0.888685 0.209E-02 0.022248 0.451E-04 5373.9464 + 158 -295.531029 0.279E-03 0.888249 0.212E-02 0.022243 0.451E-04 5386.9351 + 159 -295.531052 0.279E-03 0.888334 0.211E-02 0.022248 0.451E-04 5407.6272 + 160 -295.531089 0.279E-03 0.888576 0.211E-02 0.022254 0.452E-04 5422.8496 + 161 -295.531083 0.278E-03 0.888487 0.210E-02 0.022254 0.449E-04 5432.0405 + 162 -295.531064 0.277E-03 0.888315 0.209E-02 0.022252 0.447E-04 5444.9777 + 163 -295.531059 0.275E-03 0.888308 0.208E-02 0.022250 0.444E-04 5469.6727 + 164 -295.531054 0.273E-03 0.888330 0.207E-02 0.022247 0.442E-04 5474.2819 + 165 -295.531075 0.270E-03 0.888549 0.204E-02 0.022250 0.439E-04 5494.2682 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.225036440860539E-002 + ------- + +.. >>>>> [ RES MEM : 3.926929 GB ] [ VIRT MEM : 15.460751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7241.187191 s ] [ CPU TIME: 919322.763068 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.926929 GB ] [ VIRT MEM : 15.460751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7241.213581 s ] [ CPU TIME: 919326.140872 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8542378827857254 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.39512695 +# PT2 -0.13594854 0.00027001 +# rPT2 -0.13298947 0.00026413 +# +# E+PT2 -295.53107549 0.00027001 +# E+rPT2 -295.52811642 0.00026413 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.352032440211707E-003 + E = -295.395126952945 + Variance = 0.888548674614839 +/- 2.042132509565419E-003 + PT norm = 0.149165560397182 +/- 1.469877202735954E-004 + PT2 = -0.135948535419160 +/- 2.700077756447926E-004 + rPT2 = -0.132989471221964 +/- 2.641307697659742E-004 + E+PT2 = -295.531075488365 +/- 2.700077756447926E-004 + E+rPT2 = -295.528116424167 +/- 2.641307697659742E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.49304140534 + Vee = 312.306632102098 + Vecp = 0.000000000000000E+000 + T = 294.933607967278 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1407 -295.57262668 + -0.1487 -295.57408290 + -0.1592 -295.57657834 + -0.1865 -295.57014196 + -0.2396 -295.56400724 + -0.3075 -295.56147375 + -0.3800 -295.55954399 + =========== =================== + +* Number of unique alpha determinants 201457 +* Number of unique beta determinants 201353 +* Saved determinants 2621440 + +.. >>>>> [ RES MEM : 3.334511 GB ] [ VIRT MEM : 15.353752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7277.176195 s ] [ CPU TIME: 922322.575862 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.729453064501286 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3951269529 0.005352 0.211E-02 + 1 -295.4052740317 0.005843 0.132E-03 + 2 -295.4054790644 0.006030 0.129E-04 + 3 -295.4055230054 0.006248 0.281E-05 + 4 -295.4055304294 0.006334 0.494E-06 + 5 -295.4055317117 0.006361 0.101E-06 + 6 -295.4055319815 0.006379 0.198E-07 + 7 -295.4055320411 0.006394 0.381E-08 + 8 -295.4055320529 0.006400 0.714E-09 + 9 -295.4055320549 0.006402 0.104E-09 + 10 -295.4055320552 0.006402 0.158E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.078629 GB ] [ VIRT MEM : 18.900162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7489.496763 s ] [ CPU TIME: 948974.178971 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.344208 GB ] [ VIRT MEM : 15.376709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7489.774184 s ] [ CPU TIME: 948992.450033 s ] <<<<< .. + +* Energy of state 1 -295.4055320552155 +* S^2 of state 1 0.6402191546653586E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.114582 GB ] [ VIRT MEM : 15.140339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7505.472526 s ] [ CPU TIME: 949215.551913 s ] <<<<< .. + +* Number of generators 2621439 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.227715 GB ] [ VIRT MEM : 15.247772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7506.353596 s ] [ CPU TIME: 949306.970050 s ] <<<<< .. + +* Number of selectors 2621439 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -295.4055320552155 + +.. >>>>> [ RES MEM : 3.638798 GB ] [ VIRT MEM : 15.702702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7507.264911 s ] [ CPU TIME: 949420.128168 s ] <<<<< .. + +* Number of generators 2621439 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.658104 GB ] [ VIRT MEM : 15.724190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7507.301829 s ] [ CPU TIME: 949424.853359 s ] <<<<< .. + +* Number of selectors 2621439 +* pt2_n_tasks_max 263 +* Number of tasks 3222849 +* Number of fragmented tasks 25274 +* Number of threads for PT2 128 +* Memory (Gb) 45.13610143039376 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.528637 0.255E-02 0.820493 0.182E-01 0.019690 0.390E-03 1191.2643 + 4 -295.529761 0.210E-02 0.824806 0.131E-01 0.019948 0.385E-03 1510.9335 + 5 -295.531375 0.232E-02 0.837730 0.168E-01 0.020145 0.357E-03 1806.8097 + 6 -295.531992 0.198E-02 0.843564 0.149E-01 0.020210 0.295E-03 2120.3224 + 7 -295.531767 0.167E-02 0.839929 0.130E-01 0.020208 0.247E-03 2396.3093 + 8 -295.531888 0.144E-02 0.837974 0.113E-01 0.020301 0.236E-03 2708.1144 + 9 -295.531366 0.135E-02 0.834998 0.102E-01 0.020213 0.221E-03 3015.4689 + 10 -295.531413 0.121E-02 0.835115 0.912E-02 0.020226 0.197E-03 3081.1252 + 11 -295.531639 0.111E-02 0.838211 0.881E-02 0.020225 0.178E-03 3235.6196 + 12 -295.532397 0.128E-02 0.842852 0.933E-02 0.020361 0.214E-03 3500.5899 + 13 -295.532248 0.118E-02 0.841833 0.867E-02 0.020339 0.198E-03 3670.5398 + 14 -295.531917 0.114E-02 0.840290 0.817E-02 0.020275 0.194E-03 3916.1857 + 15 -295.531653 0.110E-02 0.838642 0.778E-02 0.020225 0.187E-03 4149.7738 + 16 -295.531799 0.104E-02 0.839966 0.739E-02 0.020240 0.176E-03 4164.1031 + 17 -295.531793 0.975E-03 0.840235 0.698E-02 0.020239 0.165E-03 4252.9327 + 18 -295.532004 0.943E-03 0.840827 0.660E-02 0.020296 0.166E-03 4495.3420 + 19 -295.532059 0.893E-03 0.842447 0.645E-02 0.020279 0.158E-03 4763.3113 + 20 -295.532415 0.913E-03 0.843995 0.627E-02 0.020355 0.168E-03 5046.4585 + 21 -295.532065 0.937E-03 0.841236 0.659E-02 0.020307 0.166E-03 5084.7855 + 22 -295.532561 0.102E-02 0.845462 0.760E-02 0.020361 0.168E-03 5229.8228 + 23 -295.532840 0.102E-02 0.847387 0.751E-02 0.020403 0.166E-03 5318.0216 + 24 -295.532809 0.975E-03 0.847223 0.719E-02 0.020395 0.159E-03 5460.4572 + 25 -295.532890 0.938E-03 0.847775 0.691E-02 0.020406 0.152E-03 5556.2150 + 26 -295.532694 0.927E-03 0.846485 0.683E-02 0.020372 0.149E-03 5605.2634 + 27 -295.532783 0.897E-03 0.847469 0.664E-02 0.020377 0.144E-03 5855.7981 + 28 -295.532497 0.910E-03 0.844977 0.688E-02 0.020343 0.143E-03 6122.1132 + 29 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0.849370 0.538E-02 0.020472 0.115E-03 8162.2373 + 43 -295.533348 0.714E-03 0.850054 0.530E-02 0.020483 0.113E-03 8393.9285 + 44 -295.533475 0.709E-03 0.850887 0.524E-02 0.020505 0.112E-03 8433.4642 + 45 -295.533545 0.696E-03 0.851521 0.516E-02 0.020511 0.110E-03 8526.3421 + 46 -295.533595 0.672E-03 0.851617 0.499E-02 0.020523 0.107E-03 8565.4823 + 47 -295.533601 0.658E-03 0.851933 0.489E-02 0.020515 0.105E-03 8778.8054 + 48 -295.533733 0.657E-03 0.853123 0.493E-02 0.020527 0.103E-03 8843.3987 + 49 -295.533843 0.653E-03 0.853879 0.487E-02 0.020545 0.103E-03 8913.0946 + 50 -295.533902 0.643E-03 0.854245 0.479E-02 0.020554 0.102E-03 9065.5739 + 51 -295.533960 0.633E-03 0.854356 0.469E-02 0.020570 0.101E-03 9161.8938 + 52 -295.533898 0.624E-03 0.853753 0.464E-02 0.020565 0.992E-04 9269.9950 + 53 -295.533929 0.611E-03 0.853636 0.450E-02 0.020576 0.984E-04 9309.2599 + 54 -295.533821 0.610E-03 0.852638 0.453E-02 0.020565 0.972E-04 9397.5211 + 55 -295.533846 0.599E-03 0.852704 0.445E-02 0.020570 0.956E-04 9484.8811 + 56 -295.533935 0.595E-03 0.853034 0.438E-02 0.020590 0.959E-04 9519.7242 + 57 -295.533902 0.585E-03 0.852818 0.431E-02 0.020584 0.944E-04 9550.4802 + 58 -295.533977 0.580E-03 0.853511 0.429E-02 0.020591 0.930E-04 9689.0233 + 59 -295.533929 0.572E-03 0.853591 0.422E-02 0.020574 0.929E-04 9712.5855 + 60 -295.533858 0.571E-03 0.853100 0.418E-02 0.020562 0.927E-04 9751.0809 + 61 -295.533845 0.562E-03 0.852643 0.414E-02 0.020570 0.915E-04 9825.3586 + 62 -295.533831 0.553E-03 0.852862 0.408E-02 0.020561 0.904E-04 9880.7287 + 63 -295.533920 0.551E-03 0.853588 0.408E-02 0.020571 0.895E-04 10018.4244 + 64 -295.533902 0.543E-03 0.853742 0.402E-02 0.020563 0.885E-04 10041.2354 + 65 -295.533914 0.534E-03 0.853607 0.396E-02 0.020569 0.873E-04 10083.3482 + 66 -295.533981 0.530E-03 0.854126 0.393E-02 0.020578 0.864E-04 10095.2344 + 67 -295.534027 0.524E-03 0.854389 0.388E-02 0.020587 0.856E-04 10180.1876 + 68 -295.534006 0.517E-03 0.854108 0.383E-02 0.020586 0.843E-04 10236.8767 + 69 -295.533984 0.510E-03 0.853920 0.378E-02 0.020583 0.831E-04 10314.1443 + 70 -295.533941 0.500E-03 0.853679 0.370E-02 0.020574 0.821E-04 10348.2544 + 71 -295.533917 0.494E-03 0.853812 0.365E-02 0.020565 0.814E-04 10479.5502 + 72 -295.533993 0.493E-03 0.854580 0.368E-02 0.020571 0.804E-04 10500.8471 + 73 -295.533886 0.498E-03 0.853665 0.374E-02 0.020559 0.802E-04 10549.2555 + 74 -295.533899 0.491E-03 0.853923 0.370E-02 0.020557 0.791E-04 10718.8008 + 75 -295.533915 0.485E-03 0.854105 0.366E-02 0.020557 0.781E-04 10757.3242 + 76 -295.533933 0.479E-03 0.854348 0.362E-02 0.020557 0.770E-04 10796.8427 + 77 -295.534060 0.489E-03 0.855321 0.370E-02 0.020574 0.778E-04 10900.4772 + 78 -295.534070 0.487E-03 0.855443 0.367E-02 0.020575 0.773E-04 10991.0677 + 79 -295.534188 0.495E-03 0.856405 0.375E-02 0.020590 0.778E-04 11015.7178 + 80 -295.534218 0.490E-03 0.856664 0.371E-02 0.020594 0.770E-04 11178.4726 + 81 -295.534238 0.484E-03 0.856644 0.367E-02 0.020600 0.763E-04 11218.1407 + 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-295.534228 0.333E-03 0.856649 0.237E-02 0.020607 0.547E-04 16033.1450 + 174 -295.534208 0.332E-03 0.856421 0.237E-02 0.020606 0.544E-04 16069.7149 + 175 -295.534203 0.330E-03 0.856394 0.235E-02 0.020605 0.541E-04 16114.7367 + 176 -295.534185 0.329E-03 0.856314 0.234E-02 0.020601 0.539E-04 16143.1526 + 177 -295.534188 0.327E-03 0.856246 0.233E-02 0.020604 0.537E-04 16172.7449 + 178 -295.534159 0.326E-03 0.855980 0.233E-02 0.020601 0.534E-04 16179.0973 + 179 -295.534159 0.324E-03 0.856066 0.232E-02 0.020599 0.532E-04 16192.9351 + 180 -295.534227 0.330E-03 0.856487 0.234E-02 0.020611 0.541E-04 16209.3111 + 181 -295.534235 0.328E-03 0.856580 0.233E-02 0.020612 0.538E-04 16251.6164 + 182 -295.534240 0.326E-03 0.856634 0.232E-02 0.020612 0.535E-04 16288.4690 + 183 -295.534225 0.325E-03 0.856571 0.231E-02 0.020609 0.533E-04 16290.1857 + 184 -295.534231 0.324E-03 0.856651 0.230E-02 0.020609 0.532E-04 16301.1221 + 185 -295.534232 0.322E-03 0.856586 0.229E-02 0.020611 0.530E-04 16314.3914 + 186 -295.534253 0.321E-03 0.856880 0.229E-02 0.020611 0.527E-04 16347.1238 + 187 -295.534244 0.320E-03 0.856820 0.228E-02 0.020610 0.524E-04 16358.8579 + 188 -295.534235 0.318E-03 0.856760 0.227E-02 0.020608 0.522E-04 16395.8237 + 189 -295.534210 0.317E-03 0.856595 0.226E-02 0.020604 0.520E-04 16428.9179 + 190 -295.534181 0.317E-03 0.856380 0.226E-02 0.020600 0.519E-04 16470.2494 + 191 -295.534189 0.316E-03 0.856483 0.225E-02 0.020601 0.517E-04 16503.1420 + 192 -295.534151 0.316E-03 0.856250 0.225E-02 0.020594 0.518E-04 16530.0150 + 193 -295.534138 0.315E-03 0.856184 0.224E-02 0.020592 0.516E-04 16562.4295 + 194 -295.534093 0.314E-03 0.855907 0.223E-02 0.020585 0.512E-04 16611.6977 + 195 -295.534096 0.312E-03 0.855960 0.222E-02 0.020585 0.509E-04 16629.2151 + 196 -295.534098 0.311E-03 0.856005 0.221E-02 0.020584 0.506E-04 16642.6151 + 197 -295.534117 0.310E-03 0.856189 0.221E-02 0.020586 0.504E-04 16679.4951 + 198 -295.534085 0.310E-03 0.855905 0.221E-02 0.020582 0.503E-04 16712.6319 + 199 -295.534080 0.308E-03 0.855875 0.220E-02 0.020581 0.501E-04 16724.3387 + 201 -295.534075 0.305E-03 0.855895 0.218E-02 0.020580 0.496E-04 16760.7708 + 202 -295.534047 0.305E-03 0.855757 0.218E-02 0.020574 0.497E-04 16767.0732 + 203 -295.534040 0.304E-03 0.855757 0.216E-02 0.020572 0.495E-04 16806.5622 + 204 -295.534028 0.303E-03 0.855636 0.216E-02 0.020571 0.492E-04 16814.7332 + 205 -295.534026 0.301E-03 0.855698 0.215E-02 0.020569 0.491E-04 16835.1101 + 206 -295.534046 0.298E-03 0.855751 0.212E-02 0.020574 0.491E-04 16844.5023 + 207 -295.534068 0.298E-03 0.855913 0.211E-02 0.020578 0.490E-04 16889.3584 + 208 -295.534052 0.297E-03 0.855938 0.210E-02 0.020572 0.490E-04 16905.7418 + 209 -295.534042 0.295E-03 0.855879 0.209E-02 0.020570 0.488E-04 16912.0802 + 210 -295.534064 0.295E-03 0.856065 0.209E-02 0.020573 0.486E-04 16935.6525 + 212 -295.534086 0.292E-03 0.856295 0.208E-02 0.020575 0.482E-04 16950.2209 + 213 -295.534073 0.291E-03 0.856168 0.207E-02 0.020573 0.480E-04 16977.3793 + 214 -295.534094 0.291E-03 0.856298 0.207E-02 0.020577 0.479E-04 17008.2232 + 215 -295.534072 0.290E-03 0.856179 0.206E-02 0.020573 0.479E-04 17046.7671 + 216 -295.534067 0.289E-03 0.856138 0.205E-02 0.020572 0.477E-04 17085.4164 + 217 -295.534090 0.289E-03 0.856284 0.205E-02 0.020575 0.476E-04 17114.4932 + 218 -295.534086 0.287E-03 0.856251 0.204E-02 0.020574 0.474E-04 17157.5501 + 219 -295.534145 0.292E-03 0.856602 0.206E-02 0.020585 0.483E-04 17166.7775 + 220 -295.534147 0.290E-03 0.856796 0.204E-02 0.020580 0.481E-04 17184.6316 + 221 -295.534140 0.289E-03 0.856698 0.204E-02 0.020579 0.479E-04 17222.2039 + 222 -295.534127 0.288E-03 0.856661 0.203E-02 0.020576 0.478E-04 17235.1045 + 223 -295.534112 0.287E-03 0.856561 0.202E-02 0.020573 0.477E-04 17248.7972 + 224 -295.534138 0.287E-03 0.856725 0.202E-02 0.020578 0.477E-04 17282.3121 + 225 -295.534154 0.286E-03 0.856900 0.202E-02 0.020579 0.475E-04 17290.4630 + 226 -295.534164 0.285E-03 0.856979 0.201E-02 0.020581 0.473E-04 17317.4284 + 227 -295.534145 0.285E-03 0.856836 0.201E-02 0.020578 0.472E-04 17335.0219 + 228 -295.534126 0.284E-03 0.856631 0.201E-02 0.020576 0.470E-04 17375.3388 + 229 -295.534098 0.284E-03 0.856518 0.200E-02 0.020570 0.472E-04 17415.2360 + 230 -295.534092 0.283E-03 0.856493 0.199E-02 0.020569 0.470E-04 17438.6712 + 231 -295.534087 0.282E-03 0.856454 0.199E-02 0.020569 0.468E-04 17472.8239 + 232 -295.534081 0.281E-03 0.856437 0.198E-02 0.020567 0.466E-04 17508.8840 + 233 -295.534078 0.279E-03 0.856412 0.197E-02 0.020566 0.464E-04 17511.3221 + 234 -295.534042 0.279E-03 0.856138 0.198E-02 0.020561 0.461E-04 17546.2940 + 235 -295.534030 0.278E-03 0.856061 0.197E-02 0.020559 0.459E-04 17564.2774 + 236 -295.534057 0.278E-03 0.856280 0.198E-02 0.020563 0.459E-04 17578.1098 + 237 -295.534049 0.277E-03 0.856266 0.197E-02 0.020561 0.457E-04 17593.5602 + 238 -295.534082 0.278E-03 0.856488 0.197E-02 0.020566 0.459E-04 17594.6899 + 239 -295.534092 0.277E-03 0.856572 0.197E-02 0.020567 0.457E-04 17614.9363 + 240 -295.534100 0.276E-03 0.856555 0.196E-02 0.020570 0.456E-04 17621.8163 + 241 -295.534111 0.275E-03 0.856650 0.195E-02 0.020571 0.454E-04 17647.8354 + 242 -295.534118 0.274E-03 0.856714 0.194E-02 0.020571 0.452E-04 17670.6427 + 243 -295.534109 0.273E-03 0.856620 0.194E-02 0.020571 0.450E-04 17681.7671 + 244 -295.534092 0.272E-03 0.856555 0.193E-02 0.020567 0.450E-04 17723.2377 + 245 -295.534092 0.271E-03 0.856607 0.192E-02 0.020566 0.448E-04 17743.2246 + 247 -295.534085 0.269E-03 0.856557 0.191E-02 0.020565 0.445E-04 17770.0953 + 248 -295.534074 0.268E-03 0.856485 0.190E-02 0.020564 0.443E-04 17804.0503 + 250 -295.534066 0.266E-03 0.856506 0.187E-02 0.020559 0.441E-04 17830.2738 + 251 -295.534079 0.265E-03 0.856621 0.186E-02 0.020561 0.439E-04 17870.0866 + 252 -295.534088 0.264E-03 0.856717 0.186E-02 0.020562 0.438E-04 17883.8149 + 253 -295.534103 0.263E-03 0.856785 0.185E-02 0.020565 0.437E-04 17911.9926 + 254 -295.534100 0.262E-03 0.856838 0.185E-02 0.020562 0.436E-04 17930.4945 + 255 -295.534100 0.261E-03 0.856863 0.184E-02 0.020562 0.434E-04 17958.0071 + 256 -295.534089 0.260E-03 0.856762 0.183E-02 0.020561 0.432E-04 17973.7093 + 257 -295.534096 0.259E-03 0.856821 0.183E-02 0.020562 0.431E-04 18008.1001 + 258 -295.534100 0.259E-03 0.856915 0.182E-02 0.020561 0.429E-04 18046.2343 + 259 -295.534096 0.258E-03 0.856866 0.182E-02 0.020561 0.428E-04 18073.5403 + 260 -295.534072 0.258E-03 0.856713 0.182E-02 0.020557 0.428E-04 18107.3337 + 261 -295.534083 0.257E-03 0.856804 0.181E-02 0.020559 0.426E-04 18114.8140 + 262 -295.534139 0.262E-03 0.857173 0.184E-02 0.020568 0.435E-04 18120.0325 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.056782089691830E-002 + ------- + +.. >>>>> [ RES MEM : 4.878094 GB ] [ VIRT MEM : 16.452015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25640.855056 s ] [ CPU TIME: 3265193.052264 s ] <<<<< .. + +* Number of generators 2621439 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.843021 GB ] [ VIRT MEM : 16.416859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25640.927713 s ] [ CPU TIME: 3265202.351037 s ] <<<<< .. + +* Number of selectors 2621439 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8623994930463429 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.40553206 +# PT2 -0.12860696 0.00026205 +# rPT2 -0.12601511 0.00025677 +# +# E+PT2 -295.53413902 0.00026205 +# E+rPT2 -295.53154716 0.00025677 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 6.402191546653586E-003 + E = -295.405532055216 + Variance = 0.857172643705128 +/- 1.842881519170813E-003 + PT norm = 0.143414855914296 +/- 1.515774461324737E-004 + PT2 = -0.128606962937689 +/- 2.620539147690250E-004 + rPT2 = -0.126015106790907 +/- 2.567726606730760E-004 + E+PT2 = -295.534139018153 +/- 2.620539147690250E-004 + E+rPT2 = -295.531547162006 +/- 2.567726606730760E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.53082692157 + Vee = 312.301001994611 + Vecp = 0.000000000000000E+000 + T = 294.966618488724 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1330 -295.59353486 + -0.1407 -295.58277743 + -0.1487 -295.57957958 + -0.1592 -295.57921777 + -0.1865 -295.57262746 + -0.2396 -295.56591490 + -0.3075 -295.56290689 + =========== =================== + +* Number of unique alpha determinants 332164 +* Number of unique beta determinants 332225 +* Saved determinants 5242880 + +.. >>>>> [ RES MEM : 4.361664 GB ] [ VIRT MEM : 16.894390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25736.277288 s ] [ CPU TIME: 3273232.776137 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.087720669806004 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4055320552 0.006402 0.216E-02 + 1 -295.4163537624 0.006859 0.122E-03 + 2 -295.4165415054 0.006937 0.115E-04 + 3 -295.4165765915 0.007049 0.210E-05 + 4 -295.4165818661 0.007070 0.326E-06 + 5 -295.4165826920 0.007058 0.516E-07 + 6 -295.4165828319 0.007050 0.858E-08 + 7 -295.4165828550 0.007048 0.123E-08 + 8 -295.4165828584 0.007048 0.193E-09 + 9 -295.4165828590 0.007047 0.356E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.991150 GB ] [ VIRT MEM : 24.371002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26309.883104 s ] [ CPU TIME: 3344417.877763 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.756729 GB ] [ VIRT MEM : 17.324112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26310.293136 s ] [ CPU TIME: 3344432.322787 s ] <<<<< .. + +* Energy of state 1 -295.4165828589813 +* S^2 of state 1 0.7047375554407262E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.313316 GB ] [ VIRT MEM : 16.851414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26337.899537 s ] [ CPU TIME: 3344740.497540 s ] <<<<< .. + +* Number of generators 5242878 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.329693 GB ] [ VIRT MEM : 16.421246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26339.508137 s ] [ CPU TIME: 3344875.071666 s ] <<<<< .. + +* Number of selectors 5242878 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -295.4165828589813 + +.. >>>>> [ RES MEM : 5.109909 GB ] [ VIRT MEM : 17.284370 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26341.263745 s ] [ CPU TIME: 3345089.388790 s ] <<<<< .. + +* Number of generators 5242878 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.148872 GB ] [ VIRT MEM : 17.327343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26341.336863 s ] [ CPU TIME: 3345093.202012 s ] <<<<< .. + +* Number of selectors 5242878 +* pt2_n_tasks_max 525 +* Number of tasks 6210800 +* Number of fragmented tasks 25732 +* Number of threads for PT2 128 +* Memory (Gb) 45.43931645549834 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.541118 0.631E-02 0.852458 0.355E-01 0.019466 0.123E-02 3884.6716 + 4 -295.537901 0.550E-02 0.826100 0.373E-01 0.019049 0.946E-03 4922.5707 + 5 -295.537806 0.415E-02 0.824883 0.282E-01 0.019017 0.715E-03 5904.2712 + 6 -295.536653 0.355E-02 0.816117 0.245E-01 0.018838 0.606E-03 6892.9239 + 7 -295.536064 0.304E-02 0.812515 0.209E-01 0.018734 0.519E-03 7820.4383 + 8 -295.536087 0.261E-02 0.812674 0.179E-01 0.018726 0.447E-03 8798.6332 + 9 -295.536015 0.229E-02 0.813501 0.157E-01 0.018678 0.395E-03 9787.6229 + 10 -295.536022 0.204E-02 0.814189 0.140E-01 0.018656 0.353E-03 10069.5661 + 11 -295.536138 0.184E-02 0.815662 0.127E-01 0.018660 0.318E-03 10376.9744 + 12 -295.535854 0.170E-02 0.813247 0.118E-01 0.018617 0.291E-03 11148.0325 + 13 -295.536128 0.158E-02 0.814500 0.109E-01 0.018676 0.274E-03 11619.0803 + 14 -295.535819 0.150E-02 0.813018 0.102E-01 0.018621 0.259E-03 12432.3759 + 15 -295.536177 0.143E-02 0.815393 0.981E-02 0.018674 0.246E-03 13112.8075 + 16 -295.536378 0.135E-02 0.817358 0.938E-02 0.018685 0.230E-03 13158.6808 + 17 -295.535894 0.136E-02 0.813960 0.946E-02 0.018614 0.227E-03 13411.3194 + 18 -295.535590 0.132E-02 0.811664 0.921E-02 0.018576 0.218E-03 14101.9556 + 19 -295.535942 0.130E-02 0.814308 0.911E-02 0.018618 0.210E-03 14988.5444 + 20 -295.535508 0.131E-02 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-295.537072 0.309E-03 0.820910 0.220E-02 0.018796 0.500E-04 48453.1614 + 226 -295.537043 0.308E-03 0.820742 0.219E-02 0.018790 0.498E-04 48465.5656 + 228 -295.536989 0.308E-03 0.820397 0.218E-02 0.018781 0.498E-04 48483.6412 + 229 -295.536999 0.306E-03 0.820388 0.216E-02 0.018784 0.497E-04 48494.1375 + 230 -295.536994 0.305E-03 0.820429 0.215E-02 0.018782 0.495E-04 48496.5534 + 231 -295.537031 0.306E-03 0.820713 0.216E-02 0.018787 0.496E-04 48506.7504 + 232 -295.537053 0.305E-03 0.820779 0.215E-02 0.018792 0.496E-04 48514.4970 + 234 -295.537087 0.304E-03 0.821031 0.215E-02 0.018796 0.493E-04 48523.8401 + 235 -295.537109 0.303E-03 0.821199 0.214E-02 0.018799 0.492E-04 48528.5169 + 236 -295.537126 0.303E-03 0.821343 0.214E-02 0.018801 0.490E-04 48534.2117 + 237 -295.537123 0.301E-03 0.821279 0.213E-02 0.018801 0.488E-04 48538.8495 + 239 -295.537079 0.301E-03 0.820945 0.213E-02 0.018795 0.487E-04 48542.5530 + 241 -295.537058 0.301E-03 0.820843 0.212E-02 0.018791 0.487E-04 48552.0210 + 242 -295.537060 0.299E-03 0.820846 0.211E-02 0.018791 0.485E-04 48556.4637 + 244 -295.537005 0.297E-03 0.820359 0.209E-02 0.018785 0.480E-04 48569.3015 + 247 -295.536954 0.296E-03 0.820170 0.208E-02 0.018774 0.479E-04 48579.3168 + 248 -295.536940 0.295E-03 0.820022 0.208E-02 0.018773 0.478E-04 48591.2342 + 250 -295.536958 0.293E-03 0.820134 0.206E-02 0.018776 0.474E-04 48598.0364 + 251 -295.536951 0.292E-03 0.820046 0.206E-02 0.018776 0.473E-04 48607.7425 + 253 -295.536935 0.290E-03 0.819940 0.204E-02 0.018773 0.469E-04 48617.3069 + 254 -295.536974 0.291E-03 0.820133 0.205E-02 0.018781 0.474E-04 48622.2000 + 255 -295.536979 0.290E-03 0.820178 0.204E-02 0.018782 0.472E-04 48624.0228 + 256 -295.536982 0.289E-03 0.820101 0.203E-02 0.018784 0.471E-04 48634.5329 + 257 -295.536966 0.288E-03 0.819996 0.203E-02 0.018781 0.470E-04 48647.6642 + 258 -295.536970 0.287E-03 0.820043 0.202E-02 0.018782 0.468E-04 48650.9604 + 259 -295.536980 0.286E-03 0.820063 0.201E-02 0.018784 0.467E-04 48655.4010 + 260 -295.536985 0.285E-03 0.820097 0.200E-02 0.018785 0.465E-04 48668.6222 + 262 -295.536954 0.283E-03 0.819863 0.198E-02 0.018781 0.463E-04 48670.5303 + 263 -295.536939 0.282E-03 0.819732 0.198E-02 0.018779 0.462E-04 48677.2490 + 264 -295.536914 0.282E-03 0.819525 0.198E-02 0.018776 0.461E-04 48689.3075 + 266 -295.536923 0.281E-03 0.819542 0.197E-02 0.018778 0.459E-04 48698.8106 + 267 -295.536920 0.280E-03 0.819493 0.196E-02 0.018779 0.457E-04 48704.2678 + 269 -295.536888 0.279E-03 0.819191 0.196E-02 0.018775 0.455E-04 48719.4363 + 270 -295.536885 0.278E-03 0.819185 0.196E-02 0.018775 0.453E-04 48724.1266 + 271 -295.536867 0.278E-03 0.819025 0.195E-02 0.018772 0.452E-04 48731.7736 + 275 -295.536826 0.276E-03 0.818636 0.196E-02 0.018768 0.447E-04 48745.3601 + 276 -295.536810 0.275E-03 0.818494 0.196E-02 0.018766 0.446E-04 48762.5278 + 280 -295.536818 0.272E-03 0.818521 0.193E-02 0.018767 0.441E-04 48773.8345 + 281 -295.536810 0.271E-03 0.818431 0.192E-02 0.018767 0.439E-04 48777.4497 + 282 -295.536837 0.271E-03 0.818586 0.192E-02 0.018772 0.441E-04 48778.5943 + 283 -295.536846 0.270E-03 0.818718 0.192E-02 0.018772 0.439E-04 48780.5988 + 284 -295.536841 0.270E-03 0.818670 0.191E-02 0.018771 0.438E-04 48788.8143 + 287 -295.536837 0.269E-03 0.818645 0.191E-02 0.018770 0.436E-04 48800.8627 + 288 -295.536839 0.268E-03 0.818727 0.190E-02 0.018769 0.435E-04 48804.7754 + 289 -295.536867 0.268E-03 0.818835 0.190E-02 0.018776 0.438E-04 48807.9272 + 290 -295.536868 0.267E-03 0.818897 0.189E-02 0.018775 0.436E-04 48814.9968 + 292 -295.536820 0.268E-03 0.818593 0.189E-02 0.018766 0.437E-04 48828.1367 + 293 -295.536824 0.267E-03 0.818657 0.189E-02 0.018766 0.436E-04 48833.9337 + 294 -295.536850 0.267E-03 0.818814 0.189E-02 0.018771 0.436E-04 48841.8706 + 297 -295.536828 0.267E-03 0.818713 0.188E-02 0.018767 0.437E-04 48856.8199 + 298 -295.536818 0.266E-03 0.818711 0.187E-02 0.018764 0.436E-04 48861.6115 + 299 -295.536827 0.266E-03 0.818765 0.187E-02 0.018766 0.435E-04 48867.6718 + 302 -295.536831 0.264E-03 0.818785 0.185E-02 0.018766 0.432E-04 48876.3013 + 303 -295.536831 0.263E-03 0.818734 0.185E-02 0.018767 0.430E-04 48884.8059 + 304 -295.536813 0.262E-03 0.818639 0.184E-02 0.018764 0.430E-04 48886.1656 + 305 -295.536819 0.262E-03 0.818669 0.184E-02 0.018764 0.429E-04 48890.9007 + 306 -295.536809 0.261E-03 0.818614 0.183E-02 0.018763 0.428E-04 48894.6817 + 307 -295.536815 0.260E-03 0.818662 0.183E-02 0.018764 0.426E-04 48910.6526 + 308 -295.536788 0.261E-03 0.818494 0.183E-02 0.018759 0.428E-04 48915.5698 + 310 -295.536817 0.260E-03 0.818695 0.182E-02 0.018764 0.426E-04 48920.5057 + 311 -295.536811 0.259E-03 0.818678 0.182E-02 0.018762 0.425E-04 48929.9001 + 312 -295.536823 0.259E-03 0.818784 0.182E-02 0.018763 0.424E-04 48941.2006 + 314 -295.536801 0.258E-03 0.818693 0.181E-02 0.018759 0.423E-04 48946.1191 + 317 -295.536809 0.257E-03 0.818700 0.180E-02 0.018760 0.421E-04 48961.4919 + 318 -295.536843 0.256E-03 0.818955 0.179E-02 0.018765 0.419E-04 48964.2040 + 319 -295.536835 0.255E-03 0.818865 0.179E-02 0.018765 0.418E-04 48967.9883 + 320 -295.536819 0.255E-03 0.818743 0.179E-02 0.018762 0.417E-04 48972.3782 + 322 -295.536797 0.254E-03 0.818601 0.178E-02 0.018759 0.416E-04 48982.9399 + 323 -295.536799 0.253E-03 0.818673 0.177E-02 0.018758 0.415E-04 48984.5672 + 324 -295.536780 0.253E-03 0.818584 0.177E-02 0.018754 0.415E-04 48991.2409 + 325 -295.536778 0.252E-03 0.818569 0.177E-02 0.018754 0.414E-04 48996.3412 + 327 -295.536797 0.251E-03 0.818671 0.176E-02 0.018757 0.412E-04 48998.9237 + 328 -295.536796 0.250E-03 0.818680 0.175E-02 0.018757 0.411E-04 49000.8778 + 329 -295.536774 0.251E-03 0.818552 0.175E-02 0.018753 0.412E-04 49014.2745 + 330 -295.536758 0.250E-03 0.818423 0.175E-02 0.018751 0.411E-04 49018.7393 + 331 -295.536739 0.250E-03 0.818296 0.175E-02 0.018748 0.411E-04 49025.1272 + 335 -295.536787 0.252E-03 0.818662 0.175E-02 0.018754 0.414E-04 49035.1607 + 337 -295.536790 0.250E-03 0.818683 0.174E-02 0.018755 0.412E-04 49040.3158 + 339 -295.536780 0.247E-03 0.818595 0.171E-02 0.018754 0.408E-04 49044.6865 + 342 -295.536751 0.246E-03 0.818445 0.171E-02 0.018748 0.406E-04 49051.7309 + 343 -295.536756 0.245E-03 0.818483 0.170E-02 0.018749 0.405E-04 49061.7071 + 344 -295.536752 0.244E-03 0.818444 0.170E-02 0.018748 0.404E-04 49066.5470 + 346 -295.536765 0.244E-03 0.818542 0.169E-02 0.018750 0.404E-04 49070.7194 + 347 -295.536756 0.244E-03 0.818466 0.169E-02 0.018749 0.403E-04 49078.9141 + 349 -295.536712 0.244E-03 0.818096 0.170E-02 0.018743 0.402E-04 49080.8955 + 350 -295.536689 0.245E-03 0.817939 0.170E-02 0.018740 0.403E-04 49092.2107 + 351 -295.536689 0.244E-03 0.817943 0.170E-02 0.018740 0.401E-04 49097.3877 + 352 -295.536671 0.244E-03 0.817854 0.170E-02 0.018736 0.402E-04 49105.6560 + 357 -295.536624 0.243E-03 0.817543 0.170E-02 0.018728 0.400E-04 49118.7496 + 358 -295.536652 0.244E-03 0.817742 0.170E-02 0.018733 0.401E-04 49122.5465 + 359 -295.536642 0.244E-03 0.817669 0.170E-02 0.018731 0.400E-04 49130.7926 + 360 -295.536645 0.243E-03 0.817647 0.170E-02 0.018733 0.400E-04 49132.9140 + 361 -295.536637 0.242E-03 0.817555 0.168E-02 0.018733 0.397E-04 49140.9907 + 362 -295.536634 0.241E-03 0.817503 0.168E-02 0.018733 0.396E-04 49145.1431 + 363 -295.536625 0.241E-03 0.817440 0.167E-02 0.018731 0.395E-04 49149.2024 + 364 -295.536605 0.241E-03 0.817301 0.168E-02 0.018728 0.396E-04 49156.8500 + 365 -295.536601 0.240E-03 0.817261 0.167E-02 0.018728 0.394E-04 49159.8637 + 367 -295.536599 0.239E-03 0.817309 0.166E-02 0.018726 0.393E-04 49166.6751 + 368 -295.536607 0.238E-03 0.817360 0.166E-02 0.018728 0.392E-04 49177.3791 + 370 -295.536631 0.238E-03 0.817522 0.165E-02 0.018732 0.391E-04 49178.9152 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.873451339486894E-002 + ------- + +.. >>>>> [ RES MEM : 6.480648 GB ] [ VIRT MEM : 18.410873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75543.765615 s ] [ CPU TIME: 9617628.093604 s ] <<<<< .. + +* Number of generators 5242878 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.482376 GB ] [ VIRT MEM : 18.418686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75543.892121 s ] [ CPU TIME: 9617628.219977 s ] <<<<< .. + +* Number of selectors 5242878 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8717163544201161 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.41658286 +# PT2 -0.12006122 0.00023753 +# rPT2 -0.11785330 0.00023316 +# +# E+PT2 -295.53664408 0.00023753 +# E+rPT2 -295.53443616 0.00023316 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 7.047375554407262E-003 + E = -295.416582858981 + Variance = 0.817561534567770 +/- 1.650794341055777E-003 + PT norm = 0.136874078608292 +/- 1.427356826711105E-004 + PT2 = -0.120061222031223 +/- 2.375302948215728E-004 + rPT2 = -0.117853297844133 +/- 2.331621160355292E-004 + E+PT2 = -295.536644081013 +/- 2.375302948215728E-004 + E+rPT2 = -295.534436156825 +/- 2.331621160355292E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.56909793132 + Vee = 312.294604644770 + Vecp = 0.000000000000000E+000 + T = 295.000236044553 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1260 -295.57615210 + -0.1330 -295.58359108 + -0.1407 -295.58145516 + -0.1487 -295.57986889 + -0.1592 -295.57952523 + -0.1865 -295.57411963 + -0.2396 -295.56748516 + =========== =================== + +* Number of unique alpha determinants 547585 +* Number of unique beta determinants 547527 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.245716 GB ] [ VIRT MEM : 20.523308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75655.975551 s ] [ CPU TIME: 9624558.125710 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.56188110262156 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4165828590 0.007047 0.225E-02 + 1 -295.4284336325 0.007393 0.954E-04 + 2 -295.4286138767 0.007449 0.101E-04 + 3 -295.4286472408 0.007561 0.209E-05 + 4 -295.4286534561 0.007579 0.437E-06 + 5 -295.4286547005 0.007563 0.846E-07 + 6 -295.4286549509 0.007546 0.193E-07 + 7 -295.4286550034 0.007538 0.339E-08 + 8 -295.4286550126 0.007534 0.596E-09 + 9 -295.4286550143 0.007533 0.108E-09 + 10 -295.4286550146 0.007532 0.257E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.059666 GB ] [ VIRT MEM : 34.531128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76101.919527 s ] [ CPU TIME: 9672275.697477 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.043983 GB ] [ VIRT MEM : 20.351421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76102.993639 s ] [ CPU TIME: 9672279.452214 s ] <<<<< .. + +* Energy of state 1 -295.4286550146145 +* S^2 of state 1 0.7531665019814551E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.036594 GB ] [ VIRT MEM : 20.351421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76168.343409 s ] [ CPU TIME: 9672861.081177 s ] <<<<< .. + +* Number of generators 10485756 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.913937 GB ] [ VIRT MEM : 19.548203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76171.927059 s ] [ CPU TIME: 9673101.222287 s ] <<<<< .. + +* Number of selectors 10485756 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4286550146145 + +.. >>>>> [ RES MEM : 7.726509 GB ] [ VIRT MEM : 20.370296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76176.105281 s ] [ CPU TIME: 9673533.380854 s ] <<<<< .. + +* Number of generators 10485756 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.726509 GB ] [ VIRT MEM : 20.370296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76176.349576 s ] [ CPU TIME: 9673533.624906 s ] <<<<< .. + +* Number of selectors 10485756 +* pt2_n_tasks_max 870 +* Number of tasks 11874901 +* Number of fragmented tasks 25794 +* Number of threads for PT2 128 +* Memory (Gb) 45.25262572661043 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.542864 0.461E-02 0.792678 0.351E-01 0.017457 0.634E-03 193.3199 + 4 -295.543043 0.309E-02 0.800770 0.251E-01 0.017331 0.448E-03 224.0887 + 5 -295.542695 0.235E-02 0.800440 0.190E-01 0.017252 0.345E-03 239.3041 + 6 -295.542796 0.190E-02 0.799628 0.153E-01 0.017292 0.281E-03 266.0575 + 8 -295.541223 0.181E-02 0.787575 0.143E-01 0.017076 0.256E-03 272.8442 + 9 -295.541846 0.171E-02 0.791708 0.133E-01 0.017180 0.249E-03 308.6231 + 10 -295.541308 0.162E-02 0.787020 0.127E-01 0.017125 0.230E-03 312.4748 + 11 -295.540500 0.168E-02 0.780775 0.131E-01 0.017017 0.235E-03 326.3799 + 13 -295.540484 0.141E-02 0.780056 0.110E-01 0.017022 0.198E-03 342.3318 + 14 -295.540563 0.131E-02 0.782047 0.104E-01 0.016999 0.184E-03 351.3804 + 15 -295.541157 0.135E-02 0.786085 0.105E-01 0.017091 0.194E-03 365.7841 + 17 -295.541376 0.132E-02 0.788257 0.100E-01 0.017110 0.196E-03 375.9514 + 18 -295.541416 0.125E-02 0.788841 0.945E-02 0.017106 0.185E-03 380.2775 + 19 -295.541425 0.118E-02 0.788704 0.895E-02 0.017112 0.175E-03 399.2491 + 20 -295.541188 0.114E-02 0.787479 0.858E-02 0.017065 0.172E-03 417.8056 + 21 -295.540898 0.113E-02 0.786082 0.827E-02 0.017008 0.174E-03 431.6704 + 22 -295.540980 0.108E-02 0.785936 0.788E-02 0.017035 0.168E-03 438.8696 + 23 -295.541230 0.106E-02 0.786324 0.754E-02 0.017107 0.176E-03 443.2060 + 25 -295.540760 0.104E-02 0.784080 0.724E-02 0.017008 0.178E-03 451.8072 + 26 -295.540786 0.100E-02 0.784352 0.696E-02 0.017012 0.171E-03 453.1618 + 27 -295.540853 0.967E-03 0.784301 0.670E-02 0.017036 0.166E-03 473.0647 + 28 -295.541272 0.102E-02 0.787153 0.706E-02 0.017100 0.173E-03 479.7350 + 29 -295.541161 0.994E-03 0.786170 0.688E-02 0.017085 0.167E-03 493.3835 + 30 -295.541195 0.960E-03 0.786485 0.665E-02 0.017088 0.161E-03 507.7128 + 31 -295.541074 0.937E-03 0.785434 0.652E-02 0.017078 0.156E-03 518.3062 + 32 -295.541059 0.907E-03 0.785082 0.632E-02 0.017079 0.151E-03 526.6418 + 33 -295.540978 0.882E-03 0.784063 0.621E-02 0.017074 0.147E-03 533.8257 + 34 -295.540889 0.859E-03 0.783323 0.605E-02 0.017063 0.143E-03 551.8490 + 35 -295.540849 0.835E-03 0.782931 0.589E-02 0.017059 0.139E-03 561.6383 + 36 -295.540887 0.812E-03 0.783021 0.572E-02 0.017067 0.135E-03 569.7879 + 37 -295.540703 0.811E-03 0.781674 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0.196E-02 0.016843 0.468E-04 1274.8053 + 270 -295.539277 0.282E-03 0.770269 0.195E-02 0.016845 0.467E-04 1276.3086 + 273 -295.539258 0.280E-03 0.770128 0.194E-02 0.016842 0.462E-04 1282.6684 + 276 -295.539266 0.279E-03 0.770139 0.193E-02 0.016844 0.461E-04 1291.7522 + 277 -295.539265 0.278E-03 0.770146 0.192E-02 0.016843 0.459E-04 1295.2941 + 279 -295.539267 0.276E-03 0.770167 0.190E-02 0.016843 0.456E-04 1306.0514 + 287 -295.539297 0.272E-03 0.770459 0.187E-02 0.016846 0.450E-04 1313.8536 + 294 -295.539254 0.271E-03 0.770107 0.187E-02 0.016840 0.447E-04 1320.5667 + 298 -295.539222 0.268E-03 0.769962 0.185E-02 0.016834 0.443E-04 1325.4174 + 300 -295.539207 0.267E-03 0.769836 0.184E-02 0.016832 0.441E-04 1330.7060 + 304 -295.539223 0.265E-03 0.769874 0.182E-02 0.016835 0.438E-04 1336.3069 + 305 -295.539228 0.264E-03 0.769939 0.181E-02 0.016835 0.436E-04 1343.2330 + 311 -295.539280 0.259E-03 0.770356 0.178E-02 0.016841 0.427E-04 1348.7895 + 312 -295.539270 0.258E-03 0.770368 0.178E-02 0.016838 0.427E-04 1351.2774 + 316 -295.539271 0.255E-03 0.770421 0.176E-02 0.016838 0.422E-04 1356.3896 + 318 -295.539237 0.255E-03 0.770144 0.176E-02 0.016833 0.420E-04 1359.5629 + 323 -295.539232 0.255E-03 0.770095 0.176E-02 0.016833 0.417E-04 1365.0620 + 324 -295.539235 0.254E-03 0.770109 0.175E-02 0.016833 0.416E-04 1369.5647 + 328 -295.539229 0.252E-03 0.770049 0.174E-02 0.016833 0.414E-04 1388.6193 + 335 -295.539193 0.254E-03 0.769669 0.174E-02 0.016830 0.417E-04 1395.6323 + 344 -295.539159 0.247E-03 0.769504 0.169E-02 0.016823 0.407E-04 1399.0321 + 348 -295.539111 0.245E-03 0.769179 0.168E-02 0.016815 0.405E-04 1409.2501 + 349 -295.539099 0.245E-03 0.769090 0.168E-02 0.016813 0.404E-04 1412.1731 + 351 -295.539070 0.244E-03 0.768921 0.167E-02 0.016808 0.403E-04 1419.9048 + 363 -295.539167 0.240E-03 0.769698 0.165E-02 0.016821 0.396E-04 1421.7586 + 365 -295.539185 0.238E-03 0.769885 0.163E-02 0.016823 0.392E-04 1423.9448 + 366 -295.539180 0.237E-03 0.769862 0.163E-02 0.016821 0.392E-04 1439.5388 + 379 -295.539146 0.231E-03 0.769791 0.159E-02 0.016812 0.382E-04 1452.4077 + 387 -295.539148 0.229E-03 0.769928 0.157E-02 0.016810 0.379E-04 1460.8058 + 389 -295.539169 0.228E-03 0.770107 0.156E-02 0.016813 0.380E-04 1462.0954 + 393 -295.539179 0.226E-03 0.770145 0.154E-02 0.016815 0.378E-04 1466.3596 + 398 -295.539149 0.225E-03 0.769958 0.153E-02 0.016810 0.375E-04 1473.0851 + 400 -295.539141 0.224E-03 0.769887 0.153E-02 0.016809 0.373E-04 1474.6549 + 401 -295.539144 0.223E-03 0.769940 0.152E-02 0.016809 0.372E-04 1478.0356 + 403 -295.539149 0.223E-03 0.769954 0.152E-02 0.016810 0.371E-04 1480.2455 + 406 -295.539175 0.222E-03 0.770131 0.152E-02 0.016814 0.371E-04 1501.2136 + 422 -295.539199 0.214E-03 0.770412 0.146E-02 0.016815 0.358E-04 1503.3121 + 423 -295.539185 0.214E-03 0.770326 0.145E-02 0.016813 0.358E-04 1523.7071 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.681160007000610E-002 + ------- + +.. >>>>> [ RES MEM : 9.569992 GB ] [ VIRT MEM : 21.545490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77736.287969 s ] [ CPU TIME: 9848435.453515 s ] <<<<< .. + +* Number of generators 10485756 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.562187 GB ] [ VIRT MEM : 21.537655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77736.553500 s ] [ CPU TIME: 9848435.718862 s ] <<<<< .. + +* Number of selectors 10485756 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.42865501 +# PT2 -0.11053122 0.00021414 +# rPT2 -0.10870373 0.00021060 +# +# E+PT2 -295.53918623 0.00021414 +# E+rPT2 -295.53735875 0.00021060 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 7.531665019814551E-003 + E = -295.428655014614 + Variance = 0.770378258432357 +/- 1.457785776683508E-003 + PT norm = 0.129659554487921 +/- 1.372859932904819E-004 + PT2 = -0.110531215892818 +/- 2.141421284799298E-004 + rPT2 = -0.108703732220608 +/- 2.106015789603368E-004 + E+PT2 = -295.539186230507 +/- 2.141421284799298E-004 + E+rPT2 = -295.537358746835 +/- 2.106015789603368E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.60478366888 + Vee = 312.284124848367 + Vecp = 0.000000000000000E+000 + T = 295.034329422884 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1179 -295.57208132 + -0.1260 -295.57386280 + -0.1330 -295.57846740 + -0.1407 -295.57868451 + -0.1487 -295.57837150 + -0.1592 -295.57852185 + -0.1865 -295.57467615 + =========== =================== + +Wall time: 21:35:48 + diff --git a/output/tetrazine.help.out b/output/tetrazine.help.out new file mode 100644 index 0000000..5fd69a5 --- /dev/null +++ b/output/tetrazine.help.out @@ -0,0 +1,5510 @@ +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.9.13:41279 +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.9.38:41279 +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012680 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000419 s ] [ CPU TIME: 0.032110 s ] <<<<< .. + +Task server running : tcp://10.131.9.36:41279 +Task server running : tcp://10.131.9.15:41279 +Task server running : tcp://10.131.9.35:41279 +Task server running : tcp://10.131.9.14:41279 +Task server running : tcp://10.131.9.34:41279 +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +* mo_num 94 + MO map initialized: 9970345 +Task server running : tcp://10.131.9.16:41279 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +Task server running : tcp://10.131.9.33:41279 + +.. >>>>> [ RES MEM : 0.016373 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080515 s ] [ CPU TIME: 1.708545 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.012684 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000292 s ] [ CPU TIME: 0.033199 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000228 s ] [ CPU TIME: 0.032135 s ] <<<<< .. + +* mo_num 94 +* mo_num 94 + +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094870 s ] [ CPU TIME: 3.534319 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + MO map initialized: 9970345 +Date: 22/05/2021 14:44:02 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + + + +.. >>>>> [ RES MEM : 0.016335 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077598 s ] [ CPU TIME: 4.952369 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162851 s ] [ CPU TIME: 12.168230 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +Task server running : tcp://10.131.9.37:41279 + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.016304 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091169 s ] [ CPU TIME: 6.243890 s ] <<<<< .. + + + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ RES MEM : 0.012684 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.034395 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012684 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.034293 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.033864 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000270 s ] [ CPU TIME: 0.034197 s ] <<<<< .. + +* mo_num 94 +* mo_num 94 +* mo_num 94 +* mo_num 94 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000273 s ] [ CPU TIME: 0.034836 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. +* mo_num 94 + +.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112808 s ] [ CPU TIME: 9.426815 s ] <<<<< .. + +* N_int 2 + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113239 s ] [ CPU TIME: 9.049773 s ] <<<<< .. + +* N_int 2 + +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.204688 s ] [ CPU TIME: 17.481920 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126104 s ] [ CPU TIME: 11.116569 s ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + MO map initialized: 9970345 + MO map initialized: 9970345 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045437 s ] [ CPU TIME: 1.046573 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.137411 s ] [ CPU TIME: 12.121092 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + MO map initialized: 9970345 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071921 s ] [ CPU TIME: 4.365482 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016312 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.068322 s ] [ CPU TIME: 2.626660 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016750 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.251685 s ] [ CPU TIME: 23.445789 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169453 s ] [ CPU TIME: 16.622664 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.076216 s ] [ CPU TIME: 4.708114 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + AO map initialized : 12753775 +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + Providing the AO integrals + +.. >>>>> [ RES MEM : 0.016327 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078583 s ] [ CPU TIME: 3.475833 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173766 s ] [ CPU TIME: 16.740073 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101601 s ] [ CPU TIME: 8.178718 s ] <<<<< .. + +* N_int 2 + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102268 s ] [ CPU TIME: 8.218446 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107907 s ] [ CPU TIME: 8.935316 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016750 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.288816 s ] [ CPU TIME: 28.160819 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.203692 s ] [ CPU TIME: 20.532629 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.012676 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.031996 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.204637 s ] [ CPU TIME: 21.086742 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111396 s ] [ CPU TIME: 9.376680 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ WALL TIME: 0.205086 s ] [ CPU TIME: 20.710311 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.113249 s ] [ CPU TIME: 9.657217 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205948 s ] [ CPU TIME: 21.253592 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113667 s ] [ CPU TIME: 9.464909 s ] <<<<< .. + +* N_int 2 +* mo_num 94 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016491 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117102 s ] [ CPU TIME: 10.148394 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116649 s ] [ CPU TIME: 10.041441 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117322 s ] [ CPU TIME: 9.929717 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118356 s ] [ CPU TIME: 10.256319 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121032 s ] [ CPU TIME: 10.399782 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals + + + + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016750 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.215536 s ] [ CPU TIME: 22.036580 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.122131 s ] [ CPU TIME: 10.738401 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.300937 s ] [ CPU TIME: 29.700474 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.123701 s ] [ CPU TIME: 10.981834 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016689 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216157 s ] [ CPU TIME: 22.548684 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125100 s ] [ CPU TIME: 11.160425 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127086 s ] [ CPU TIME: 11.412771 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126270 s ] [ CPU TIME: 11.062395 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128752 s ] [ CPU TIME: 9.849700 s ] <<<<< .. + +* N_int 2 + +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128006 s ] [ CPU TIME: 11.283304 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.016735 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130050 s ] [ CPU TIME: 11.541932 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132827 s ] [ CPU TIME: 10.364904 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016487 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136271 s ] [ CPU TIME: 10.806032 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals + +.. >>>>> [ RES MEM : 0.016811 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.229072 s ] [ CPU TIME: 24.156525 s ] <<<<< .. + + + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016861 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135740 s ] [ CPU TIME: 12.420287 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.314592 s ] [ CPU TIME: 31.383374 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.137379 s ] [ CPU TIME: 12.675868 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.231059 s ] [ CPU TIME: 23.969358 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144549 s ] [ CPU TIME: 11.852387 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146198 s ] [ CPU TIME: 12.062539 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140517 s ] [ CPU TIME: 11.795969 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016693 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147654 s ] [ CPU TIME: 12.247894 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143887 s ] [ CPU TIME: 12.224747 s ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153111 s ] [ CPU TIME: 12.906271 s ] <<<<< .. + + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042066 s ] [ CPU TIME: 0.423749 s ] <<<<< .. + + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148870 s ] [ CPU TIME: 12.857047 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158115 s ] [ CPU TIME: 15.291935 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.156689 s ] [ CPU TIME: 15.067462 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016911 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.335639 s ] [ CPU TIME: 34.032645 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158731 s ] [ CPU TIME: 13.600122 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.250518 s ] [ CPU TIME: 26.417717 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161080 s ] [ CPU TIME: 14.401730 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162511 s ] [ CPU TIME: 14.586235 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016434 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060240 s ] [ CPU TIME: 2.730132 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.166025 s ] [ CPU TIME: 15.031677 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176006 s ] [ CPU TIME: 17.340021 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016434 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.066451 s ] [ CPU TIME: 3.517505 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016838 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175176 s ] [ CPU TIME: 16.145117 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016434 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073964 s ] [ CPU TIME: 4.474631 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182607 s ] [ CPU TIME: 17.071768 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190125 s ] [ CPU TIME: 19.109274 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.190165 s ] [ CPU TIME: 17.985926 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.196498 s ] [ CPU TIME: 18.337933 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.194965 s ] [ CPU TIME: 19.881229 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.288379 s ] [ CPU TIME: 31.171097 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.373838 s ] [ CPU TIME: 38.822978 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.196691 s ] [ CPU TIME: 20.133403 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199300 s ] [ CPU TIME: 20.214493 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210880 s ] [ CPU TIME: 21.903094 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206576 s ] [ CPU TIME: 20.070521 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212701 s ] [ CPU TIME: 20.394850 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212629 s ] [ CPU TIME: 22.157905 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.211363 s ] [ CPU TIME: 21.747072 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.304550 s ] [ CPU TIME: 33.225219 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.389931 s ] [ CPU TIME: 40.869015 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016853 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.317599 s ] [ CPU TIME: 35.376514 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.322549 s ] [ CPU TIME: 35.955657 s ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.017105 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.225133 s ] [ CPU TIME: 22.417499 s ] <<<<< .. + + + +.. >>>>> [ WALL TIME: 0.229836 s ] [ CPU TIME: 24.085362 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.231307 s ] [ CPU TIME: 22.754209 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017105 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.408566 s ] [ CPU TIME: 43.228675 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.231325 s ] [ CPU TIME: 24.525867 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.229842 s ] [ CPU TIME: 24.301657 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ RES MEM : 0.017075 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.323424 s ] [ CPU TIME: 35.616439 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.324665 s ] [ CPU TIME: 36.225014 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012680 GB ] [ VIRT MEM : 0.158424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000267 s ] [ CPU TIME: 0.031924 s ] <<<<< .. + +* mo_num 94 + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144440 s ] [ CPU TIME: 13.420434 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146538 s ] [ CPU TIME: 13.687919 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016640 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148799 s ] [ CPU TIME: 13.975267 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017059 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.356586 s ] [ CPU TIME: 40.274815 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155503 s ] [ CPU TIME: 14.780947 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163337 s ] [ CPU TIME: 15.753041 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.170499 s ] [ CPU TIME: 16.619600 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + MO map initialized: 9970345 + +.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174426 s ] [ CPU TIME: 17.118417 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016354 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048813 s ] [ CPU TIME: 1.036799 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.183435 s ] [ CPU TIME: 18.254492 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019558 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.491796 s ] [ CPU TIME: 49.432676 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.308660 s ] [ CPU TIME: 28.531585 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.502102 s ] [ CPU TIME: 50.743967 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.426498 s ] [ CPU TIME: 43.701442 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019558 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329601 s ] [ CPU TIME: 31.197035 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.334107 s ] [ CPU TIME: 33.133422 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.336278 s ] [ CPU TIME: 33.561384 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093538 s ] [ CPU TIME: 6.717327 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< .. +* N_int 2 +.. >>>>> [ WALL TIME: 0.335888 s ] [ CPU TIME: 33.427076 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ WALL TIME: 0.338530 s ] [ CPU TIME: 30.958051 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019760 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ WALL TIME: 0.430973 s ] [ CPU TIME: 44.275194 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337832 s ] [ CPU TIME: 33.610525 s ] <<<<< .. + + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.019535 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.432199 s ] [ CPU TIME: 45.260319 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.343368 s ] [ CPU TIME: 34.466288 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ RES MEM : 0.019535 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.436471 s ] [ CPU TIME: 45.808487 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.348475 s ] [ CPU TIME: 34.962987 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ WALL TIME: 0.350905 s ] [ CPU TIME: 32.533594 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.443341 s ] [ CPU TIME: 45.846715 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.108074 s ] [ CPU TIME: 8.565542 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.351664 s ] [ CPU TIME: 35.520680 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.529106 s ] [ CPU TIME: 54.175873 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.350649 s ] [ CPU TIME: 35.308701 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ WALL TIME: 0.444455 s ] [ CPU TIME: 46.823021 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111738 s ] [ CPU TIME: 9.031629 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals + + +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019779 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.356166 s ] [ CPU TIME: 33.203030 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.350232 s ] [ CPU TIME: 33.817757 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355205 s ] [ CPU TIME: 35.888127 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118866 s ] [ CPU TIME: 9.931152 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121102 s ] [ CPU TIME: 10.214830 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122989 s ] [ CPU TIME: 10.454915 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.459731 s ] [ CPU TIME: 47.929199 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ WALL TIME: 0.261710 s ] [ CPU TIME: 23.299240 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.372073 s ] [ CPU TIME: 37.960395 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.372444 s ] [ CPU TIME: 38.078267 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.551017 s ] [ CPU TIME: 56.958156 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.367989 s ] [ CPU TIME: 36.073811 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.465958 s ] [ CPU TIME: 49.554552 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.374132 s ] [ CPU TIME: 35.485827 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.374083 s ] [ CPU TIME: 38.368665 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016876 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137488 s ] [ CPU TIME: 12.249160 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.340043 s ] [ CPU TIME: 33.250101 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263974 s ] [ CPU TIME: 28.304980 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.271503 s ] [ CPU TIME: 29.217694 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.274307 s ] [ CPU TIME: 29.575786 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.699762 s ] [ CPU TIME: 75.847993 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ WALL TIME: 0.614485 s ] [ CPU TIME: 67.584475 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ WALL TIME: 0.521123 s ] [ CPU TIME: 56.888926 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.605553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.280839 s ] [ CPU TIME: 30.398636 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.626565 s ] [ CPU TIME: 69.953261 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758125 GB ] <<<<< .. + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ WALL TIME: 0.533407 s ] [ CPU TIME: 58.519704 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + + + +.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.754219 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.765968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.543757 s ] [ CPU TIME: 58.396063 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +.. >>>>> [ WALL TIME: 0.549838 s ] [ CPU TIME: 57.798487 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.549667 s ] [ CPU TIME: 60.665713 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 + +Nuclear Coordinates (Angstroms) +N 7.000000 0.000000 1.194211 0.661330 +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +================ ============ ============ ============ ============ + Atom Charge X Y Z +C 6.000000 0.000000 0.000000 1.260543 +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +N 7.000000 0.000000 -1.194211 0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.444077 s ] [ CPU TIME: 46.462976 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.449595 s ] [ CPU TIME: 47.163556 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 8.758141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.457467 s ] [ CPU TIME: 48.164774 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.401794 s ] [ CPU TIME: 41.052205 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.405308 s ] [ CPU TIME: 41.503242 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.409960 s ] [ CPU TIME: 42.094801 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.537219 s ] [ CPU TIME: 58.256689 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.762047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.629130 s ] [ CPU TIME: 69.931225 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 321.044759000000 s + wall time : 2.78827095031738 s ( x 115.141162649009 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.116581 GB ] [ VIRT MEM : 8.897213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.976973 s ] [ CPU TIME: 337.713530 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 318.320077000000 s + wall time : 2.77763605117798 s ( x 114.601074847442 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 317.430733000000 s + wall time : 2.77362513542175 s ( x 114.446155302718 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.121822 GB ] [ VIRT MEM : 8.900154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.892047 s ] [ CPU TIME: 327.743639 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.116821 GB ] [ VIRT MEM : 8.900154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.893672 s ] [ CPU TIME: 327.623527 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 318.594671000000 s + wall time : 2.81745696067810 s ( x 113.078806685062 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.116280 GB ] [ VIRT MEM : 8.897213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.993187 s ] [ CPU TIME: 335.376442 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 312.865087000000 s + wall time : 2.78248405456543 s ( x 112.440927194770 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + Read mo_coef + Buffers : 29.37022 MB / core + +.. >>>>> [ RES MEM : 0.117565 GB ] [ VIRT MEM : 8.899174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.905957 s ] [ CPU TIME: 323.316167 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 326.818685000000 s + wall time : 2.89035487174988 s ( x 113.072165703354 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 312.666279000000 s + wall time : 2.78291702270508 s ( x 112.351994848944 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef + Buffers : 29.37022 MB / core + +.. >>>>> [ RES MEM : 0.116669 GB ] [ VIRT MEM : 8.898193 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.098674 s ] [ CPU TIME: 344.349888 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 313.015616000000 s + wall time : 2.76726293563843 s ( x 113.113796296262 ) + + AO -> MO integrals transformation + --------------------------------- + + +.. >>>>> [ RES MEM : 0.118683 GB ] [ VIRT MEM : 8.900154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.923582 s ] [ CPU TIME: 323.516250 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 315.626800000000 s + wall time : 2.78364109992981 s ( x 113.386312627716 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122177 GB ] [ VIRT MEM : 8.901119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.863539 s ] [ CPU TIME: 320.142494 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + Read mo_coef + Buffers : 29.37022 MB / core + + + + + +.. >>>>> [ RES MEM : 0.739788 GB ] [ VIRT MEM : 11.114342 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.741402 GB ] [ VIRT MEM : 11.634094 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.739277 GB ] [ VIRT MEM : 11.087082 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.742901 GB ] [ VIRT MEM : 11.101627 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.737766 GB ] [ VIRT MEM : 11.084141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.083659 s ] [ CPU TIME: 347.654723 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 3.168889 s ] [ CPU TIME: 351.090719 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 2.991668 s ] [ CPU TIME: 336.693567 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 2.990178 s ] [ CPU TIME: 336.850938 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 3.083599 s ] [ CPU TIME: 342.862239 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 0.742901 GB ] [ VIRT MEM : 11.101627 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737766 GB ] [ VIRT MEM : 11.084141 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.739788 GB ] [ VIRT MEM : 11.114342 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.741402 GB ] [ VIRT MEM : 11.634094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.992160 s ] [ CPU TIME: 337.106275 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 3.085615 s ] [ CPU TIME: 343.123869 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739277 GB ] [ VIRT MEM : 11.087082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.085856 s ] [ CPU TIME: 347.938135 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 3.171084 s ] [ CPU TIME: 351.374616 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 2.993932 s ] [ CPU TIME: 336.983493 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.118969 GB ] [ VIRT MEM : 8.897213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.994191 s ] [ CPU TIME: 325.923508 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740269 GB ] [ VIRT MEM : 11.087082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.002657 s ] [ CPU TIME: 330.039310 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740269 GB ] [ VIRT MEM : 11.087082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.004202 s ] [ CPU TIME: 330.240039 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.737675 GB ] [ VIRT MEM : 11.077904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.042105 s ] [ CPU TIME: 335.650074 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + Sorting the map + +.. >>>>> [ RES MEM : 0.737675 GB ] [ VIRT MEM : 11.077904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.046107 s ] [ CPU TIME: 336.162051 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.744930 GB ] [ VIRT MEM : 11.346184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.939652 s ] [ CPU TIME: 326.896664 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 326.776960000000 s + wall time : 2.88178110122681 s ( x 113.394095013284 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.116684 GB ] [ VIRT MEM : 8.899174 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ WALL TIME: 3.047264 s ] [ CPU TIME: 335.849772 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.740730 GB ] [ VIRT MEM : 11.635071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.324803 s ] [ CPU TIME: 362.394043 s ] <<<<< .. + + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ RES MEM : 0.744930 GB ] [ VIRT MEM : 11.346184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.220052 s ] [ CPU TIME: 358.604590 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.740730 GB ] [ VIRT MEM : 11.635071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.349678 s ] [ CPU TIME: 364.860402 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.738911 GB ] [ VIRT MEM : 11.112675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.214828 s ] [ CPU TIME: 344.095886 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.738911 GB ] [ VIRT MEM : 11.112675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.217198 s ] [ CPU TIME: 344.401112 s ] <<<<< .. + + 11.00000 % in 1.87475204467773 s 36.7782745361328 MB + 4.000000 % in 2.13310408592224 s 47.7076873779297 MB + 19.00000 % in 2.14366197586060 s 53.1334457397461 MB + 19.00000 % in 1.91497802734375 s 58.7425003051758 MB + 9.000000 % in 2.42478680610657 s 94.7114334106445 MB + 11.00000 % in 2.39741587638855 s 61.6790733337402 MB + 18.00000 % in 2.44482207298279 s 94.8040924072266 MB + 5.000000 % in 2.51718115806580 s 94.7789916992188 MB + 16.00000 % in 2.58434796333313 s 94.6483383178711 MB + Molecular integrals provided: + Size of MO map 94.9244651794434 MB + Number of MO integrals: 5182363 + cpu time : 256.854606000000 s + wall time : 2.70589613914490 s ( x 94.9240446757021 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.509857 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.871609 s ] [ CPU TIME: 610.121882 s ] <<<<< .. + + 15.00000 % in 2.70988011360168 s 95.8321342468262 MB +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.509857 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.925590 s ] [ CPU TIME: 616.978304 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + Molecular integrals provided: + Size of MO map 94.7208366394043 MB + Number of MO integrals: 5186139 + cpu time : 278.763526000000 s + wall time : 2.91272401809692 s ( x 95.7054373390771 ) + +.. >>>>> [ RES MEM : 0.509857 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.985755 s ] [ CPU TIME: 624.619972 s ] <<<<< .. + + Molecular integrals provided: + Size of MO map 94.5586738586426 MB + Number of MO integrals: 5174137 + cpu time : 278.071273000000 s + wall time : 2.90565800666809 s ( x 95.6999317751312 ) + Molecular integrals provided: +.. >>>>> [ IO READ: read_wf ] <<<<< .. + Size of MO map 94.7814903259277 MB + Number of MO integrals: 5183205 + cpu time : 284.764440000000 s + wall time : 2.92795801162720 s ( x 97.2570094479407 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.928436 s ] [ CPU TIME: 621.267216 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.836449 s ] [ CPU TIME: 610.859012 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.519310 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.838749 s ] [ CPU TIME: 603.298079 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.842157 s ] [ CPU TIME: 611.585262 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.936536 s ] [ CPU TIME: 622.296746 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.519310 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.845055 s ] [ CPU TIME: 604.098937 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + Molecular integrals provided: + Size of MO map 94.8515853881836 MB + Number of MO integrals: 5192655 + cpu time : 280.711907000000 s + wall time : 2.98084807395935 s ( x 94.1718262840349 ) + +.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ WALL TIME: 5.845908 s ] [ CPU TIME: 612.061291 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.940425 s ] [ CPU TIME: 622.791517 s ] <<<<< .. + + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ RES MEM : 0.519516 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.849566 s ] [ CPU TIME: 604.672160 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.951103 s ] [ CPU TIME: 624.148358 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.519516 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.862562 s ] [ CPU TIME: 606.323055 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.509857 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.039715 s ] [ CPU TIME: 625.002633 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.860983 s ] [ CPU TIME: 613.978671 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.959171 s ] [ CPU TIME: 620.973305 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.964147 s ] [ CPU TIME: 621.605375 s ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 0.514614 GB ] [ VIRT MEM : 9.396042 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.515106 GB ] [ VIRT MEM : 9.396049 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.519516 GB ] [ VIRT MEM : 9.405842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.965425 s ] [ CPU TIME: 625.967289 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.872070 s ] [ CPU TIME: 615.386745 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.510029 GB ] [ VIRT MEM : 9.393112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.050902 s ] [ CPU TIME: 625.003340 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.873840 s ] [ CPU TIME: 607.752516 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.967931 s ] [ CPU TIME: 622.085632 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.970138 s ] [ CPU TIME: 622.369017 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.536800 GB ] [ VIRT MEM : 9.431293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.972233 s ] [ CPU TIME: 622.636095 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 + * mo_label Canonical + * mo_label Canonical +* Number of determinants 1 + * mo_label Canonical +* Number of determinants 1 +* Number of determinants 1 + * mo_label Canonical +* Number of determinants 1 + Molecular integrals provided: + Size of MO map 94.6484146118164 MB + Number of MO integrals: 5172667 + cpu time : 283.771064000000 s + wall time : 3.00657296180725 s ( x 94.3835614850422 ) +* Dimension of the psi arrays 5242880 +* Dimension of the psi arrays 5242880 +* Dimension of the psi arrays 5242880 +* Dimension of the psi arrays 5242880 +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.507908 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.910570 s ] [ CPU TIME: 613.025519 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.507908 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.916846 s ] [ CPU TIME: 613.823332 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.507908 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.931052 s ] [ CPU TIME: 615.628040 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + Molecular integrals provided: + Size of MO map 94.8601684570312 MB + Number of MO integrals: 5185488 + cpu time : 287.029833000000 s + wall time : 3.02655696868896 s ( x 94.8370825229616 ) +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.507908 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.949421 s ] [ CPU TIME: 617.961423 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.508022 GB ] [ VIRT MEM : 9.393101 GB ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ WALL TIME: 5.953094 s ] [ CPU TIME: 618.426642 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 + +.. >>>>> [ RES MEM : 0.549282 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.955910 s ] [ CPU TIME: 613.567043 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.549282 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.975129 s ] [ CPU TIME: 616.009613 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.575989 GB ] [ VIRT MEM : 9.474266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.069976 s ] [ CPU TIME: 635.063348 s ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 0.549023 GB ] [ VIRT MEM : 9.436085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.155603 s ] [ CPU TIME: 625.016950 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.554070 GB ] [ VIRT MEM : 9.439022 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.553791 GB ] [ VIRT MEM : 9.439014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.977006 s ] [ CPU TIME: 628.723294 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.070445 s ] [ CPU TIME: 639.314109 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.558495 GB ] [ VIRT MEM : 9.448814 GB ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ WALL TIME: 5.986773 s ] [ CPU TIME: 622.107560 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.554070 GB ] [ VIRT MEM : 9.439022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.987741 s ] [ CPU TIME: 630.091308 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.549023 GB ] [ VIRT MEM : 9.436085 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.167498 s ] [ CPU TIME: 625.017342 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.558495 GB ] [ VIRT MEM : 9.448814 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.575989 GB ] [ VIRT MEM : 9.474266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.990608 s ] [ CPU TIME: 622.600329 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.082560 s ] [ CPU TIME: 636.666395 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.553791 GB ] [ VIRT MEM : 9.439014 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.547016 GB ] [ VIRT MEM : 9.436073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.086250 s ] [ CPU TIME: 641.326076 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.994517 s ] [ CPU TIME: 623.700356 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547016 GB ] [ VIRT MEM : 9.436073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.996567 s ] [ CPU TIME: 623.965217 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.549480 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.997880 s ] [ CPU TIME: 618.896972 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.549480 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.009155 s ] [ CPU TIME: 620.331922 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.549480 GB ] [ VIRT MEM : 9.442059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.014314 s ] [ CPU TIME: 620.987525 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.588467 GB ] [ VIRT MEM : 9.485031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.034255 s ] [ CPU TIME: 623.532208 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.588467 GB ] [ VIRT MEM : 9.485031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.038056 s ] [ CPU TIME: 624.018775 s ] <<<<< .. + + Molecular integrals provided: + Size of MO map 96.1309967041016 MB + Number of MO integrals: 5168842 + cpu time : 258.123222000000 s + wall time : 2.81138396263123 s ( x 91.8135784478253 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.827973 s ] [ CPU TIME: 596.853510 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: n_states ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.703354 GB ] [ VIRT MEM : 9.607952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.855061 s ] [ CPU TIME: 600.294522 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.098503 s ] [ CPU TIME: 635.310424 s ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 0.710403 GB ] [ VIRT MEM : 9.610901 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.714828 GB ] [ VIRT MEM : 9.620693 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.732071 GB ] [ VIRT MEM : 9.646145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.107814 s ] [ CPU TIME: 631.009793 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.109570 s ] [ CPU TIME: 625.495530 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.201482 s ] [ CPU TIME: 642.342984 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.705360 GB ] [ VIRT MEM : 9.607964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.286902 s ] [ CPU TIME: 625.115559 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.709873 GB ] [ VIRT MEM : 9.610893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.201941 s ] [ CPU TIME: 644.646033 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.872648 s ] [ CPU TIME: 602.529840 s ] <<<<< .. + + Molecular integrals provided: + Size of MO map 95.8351478576660 MB + Number of MO integrals: 5179788 + cpu time : 303.080892000000 s + wall time : 3.19615483283997 s ( x 94.8267239389950 ) +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.888935 s ] [ CPU TIME: 604.598561 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.528179 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.126719 s ] [ CPU TIME: 630.776100 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529797 GB ] [ VIRT MEM : 9.414639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.890756 s ] [ CPU TIME: 604.830598 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ RES MEM : 0.528179 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.137315 s ] [ CPU TIME: 632.122895 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +* Dimension of the psi arrays 5242880 + +.. >>>>> [ RES MEM : 0.744804 GB ] [ VIRT MEM : 9.656910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.149055 s ] [ CPU TIME: 634.264662 s ] <<<<< .. + + Molecular integrals provided: + Size of MO map 92.1426162719727 MB + Number of MO integrals: 5156523 + cpu time : 308.615180000000 s + wall time : 3.18282198905945 s ( x 96.9627522559622 ) + +.. >>>>> [ RES MEM : 0.528179 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.153125 s ] [ CPU TIME: 634.128566 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.528179 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.155322 s ] [ CPU TIME: 634.412396 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.053913 s ] [ CPU TIME: 630.415459 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.528378 GB ] [ VIRT MEM : 9.413662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.160439 s ] [ CPU TIME: 635.062491 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.568981 GB ] [ VIRT MEM : 9.457611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.924452 s ] [ CPU TIME: 609.115768 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.568981 GB ] [ VIRT MEM : 9.457611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.926884 s ] [ CPU TIME: 609.431994 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.061147 s ] [ CPU TIME: 631.334825 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.064959 s ] [ CPU TIME: 631.819883 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.067002 s ] [ CPU TIME: 632.079487 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.524734 GB ] [ VIRT MEM : 9.402905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.069665 s ] [ CPU TIME: 632.417719 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.567383 GB ] [ VIRT MEM : 9.456635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.181713 s ] [ CPU TIME: 637.773303 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.567383 GB ] [ VIRT MEM : 9.456635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.183822 s ] [ CPU TIME: 638.045663 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563927 GB ] [ VIRT MEM : 9.445877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.090140 s ] [ CPU TIME: 635.029459 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.563927 GB ] [ VIRT MEM : 9.445877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.091941 s ] [ CPU TIME: 635.262724 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.998482 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.439858 s ] [ CPU TIME: 640.388981 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.996250 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.998482 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.262867 s ] [ CPU TIME: 651.887931 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.440155 s ] [ CPU TIME: 640.428007 s ] <<<<< .. + +* Number of selectors 1 +* Number of generators 1 + +.. >>>>> [ RES MEM : 0.996250 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.263345 s ] [ CPU TIME: 651.953346 s ] <<<<< .. + +* Number of selectors 1 + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ RES MEM : 1.003380 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.262724 s ] [ CPU TIME: 642.979672 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.003380 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.262987 s ] [ CPU TIME: 643.018533 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.007763 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.268401 s ] [ CPU TIME: 637.543263 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.007763 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.268664 s ] [ CPU TIME: 637.581434 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.025116 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.362604 s ] [ CPU TIME: 654.857032 s ] <<<<< .. + +* Number of generators 1 + + +.. >>>>> [ RES MEM : 1.025116 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.725315 GB ] [ VIRT MEM : 9.629490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.362862 s ] [ CPU TIME: 654.895899 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ WALL TIME: 6.027382 s ] [ CPU TIME: 617.886342 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.002903 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.366356 s ] [ CPU TIME: 657.618218 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.002903 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.366642 s ] [ CPU TIME: 657.660535 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 1.003380 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.025116 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.998482 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.996250 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.274486 s ] [ CPU TIME: 644.477254 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.368126 s ] [ CPU TIME: 655.561746 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ WALL TIME: 6.453366 s ] [ CPU TIME: 642.107057 s ] <<<<< .. + + Using 1/c_max^2 weight in selection +.. >>>>> [ WALL TIME: 6.276123 s ] [ CPU TIME: 653.575517 s ] <<<<< .. + + # Total weight 1.000000 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.002903 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ WALL TIME: 6.368734 s ] [ CPU TIME: 657.926113 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.007763 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.281177 s ] [ CPU TIME: 639.170515 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.723717 GB ] [ VIRT MEM : 9.628513 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.285653 s ] [ CPU TIME: 651.073713 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.037716 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.290726 s ] [ CPU TIME: 646.853254 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.037716 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.291026 s ] [ CPU TIME: 646.900079 s ] <<<<< .. + +* Number of selectors 1 + + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.293395 s ] [ CPU TIME: 655.771659 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.470709 s ] [ CPU TIME: 644.310772 s ] <<<<< .. + +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.386071 s ] [ CPU TIME: 657.844597 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ WALL TIME: 6.292502 s ] [ CPU TIME: 646.767088 s ] <<<<< .. + + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ RES MEM : 1.037716 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.293138 s ] [ CPU TIME: 647.168669 s ] <<<<< .. + + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.386604 s ] [ CPU TIME: 660.197929 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.294952 s ] [ CPU TIME: 640.919269 s ] <<<<< .. + +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.294773 s ] [ CPU TIME: 647.376582 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.720009 GB ] [ VIRT MEM : 9.617756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.191210 s ] [ CPU TIME: 647.961353 s ] <<<<< .. + + + + + +.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.400775 s ] [ CPU TIME: 659.711998 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.308746 s ] [ CPU TIME: 657.721222 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.486003 s ] [ CPU TIME: 646.255688 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.308989 s ] [ CPU TIME: 642.703742 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.307567 s ] [ CPU TIME: 649.003204 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.400797 s ] [ CPU TIME: 661.999380 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.401076 s ] [ CPU TIME: 659.751146 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.309070 s ] [ CPU TIME: 657.762824 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ WALL TIME: 6.486319 s ] [ CPU TIME: 646.296904 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.307838 s ] [ CPU TIME: 649.035793 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ WALL TIME: 6.309291 s ] [ CPU TIME: 642.742752 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ WALL TIME: 6.401089 s ] [ CPU TIME: 662.038887 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.320624 s ] [ CPU TIME: 659.228729 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< .. +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.412670 s ] [ CPU TIME: 663.508333 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.321209 s ] [ CPU TIME: 644.254723 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.328268 s ] [ CPU TIME: 651.308952 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.328588 s ] [ CPU TIME: 651.350111 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.331529 s ] [ CPU TIME: 652.045872 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.510094 s ] [ CPU TIME: 649.061627 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.331907 s ] [ CPU TIME: 651.770614 s ] <<<<< .. + + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.425997 s ] [ CPU TIME: 662.913595 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.996494 GB ] [ VIRT MEM : 9.930237 GB ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.025360 GB ] [ VIRT MEM : 9.968430 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.003624 GB ] [ VIRT MEM : 9.933186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.353226 s ] [ CPU TIME: 659.255981 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.003147 GB ] [ VIRT MEM : 9.933178 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.037960 GB ] [ VIRT MEM : 9.979195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.351876 s ] [ CPU TIME: 654.308611 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.445277 s ] [ CPU TIME: 667.647859 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.445510 s ] [ CPU TIME: 665.392738 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.352154 s ] [ CPU TIME: 654.666622 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.008007 GB ] [ VIRT MEM : 9.942978 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.355489 s ] [ CPU TIME: 648.608830 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.998726 GB ] [ VIRT MEM : 9.930248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.532628 s ] [ CPU TIME: 649.062109 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.016579 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.387752 s ] [ CPU TIME: 664.134813 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.016579 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.388019 s ] [ CPU TIME: 664.178029 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.018173 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016579 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.152839 s ] [ CPU TIME: 633.264146 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ WALL TIME: 6.390479 s ] [ CPU TIME: 664.489440 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.018173 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< .. + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ WALL TIME: 6.153100 s ] [ CPU TIME: 633.303577 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.018173 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.155353 s ] [ CPU TIME: 633.587555 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.396090 s ] [ CPU TIME: 665.200965 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.397415 s ] [ CPU TIME: 665.370685 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.397714 s ] [ CPU TIME: 665.411270 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.161981 s ] [ CPU TIME: 634.431000 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.166560 s ] [ CPU TIME: 635.011508 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.166879 s ] [ CPU TIME: 635.055395 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + +.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< .. +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ WALL TIME: 6.404958 s ] [ CPU TIME: 666.329483 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.168592 s ] [ CPU TIME: 635.271323 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.016823 GB ] [ VIRT MEM : 9.950798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.406758 s ] [ CPU TIME: 666.558449 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.018417 GB ] [ VIRT MEM : 9.951775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.173990 s ] [ CPU TIME: 635.956888 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.013073 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.306260 s ] [ CPU TIME: 662.671962 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 1.013073 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.306536 s ] [ CPU TIME: 662.711845 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.013073 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.308822 s ] [ CPU TIME: 663.002516 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.311108 s ] [ CPU TIME: 663.291917 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.316759 s ] [ CPU TIME: 664.009804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.317049 s ] [ CPU TIME: 664.050114 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.319089 s ] [ CPU TIME: 664.307528 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.013317 GB ] [ VIRT MEM : 9.940041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.321299 s ] [ CPU TIME: 664.587824 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.727661 GB ] [ VIRT MEM : 12.054958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.526760 s ] [ CPU TIME: 676.657979 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.691082 GB ] [ VIRT MEM : 12.052021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.712785 s ] [ CPU TIME: 672.065992 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.699921 GB ] [ VIRT MEM : 12.064751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.539839 s ] [ CPU TIME: 672.166564 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.718899 GB ] [ VIRT MEM : 12.052010 GB ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ WALL TIME: 6.541238 s ] [ CPU TIME: 683.262280 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.751503 GB ] [ VIRT MEM : 12.090202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.634769 s ] [ CPU TIME: 689.583687 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.728989 GB ] [ VIRT MEM : 12.100967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.545117 s ] [ CPU TIME: 679.321882 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.727661 GB ] [ VIRT MEM : 12.054958 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 6.549661 s ] [ CPU TIME: 679.570626 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.751503 GB ] [ VIRT MEM : 12.090202 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.699921 GB ] [ VIRT MEM : 12.064751 GB ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.728989 GB ] [ VIRT MEM : 12.100967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.551527 s ] [ CPU TIME: 673.657812 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.643517 s ] [ CPU TIME: 690.699648 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ WALL TIME: 6.550204 s ] [ CPU TIME: 679.972087 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.691082 GB ] [ VIRT MEM : 12.052021 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.718899 GB ] [ VIRT MEM : 12.052010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.728924 s ] [ CPU TIME: 674.120142 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.551689 s ] [ CPU TIME: 684.594854 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.726982 GB ] [ VIRT MEM : 12.054951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.644375 s ] [ CPU TIME: 693.127798 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.726982 GB ] [ VIRT MEM : 12.054951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.646179 s ] [ CPU TIME: 693.362206 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.751503 GB ] [ VIRT MEM : 12.090202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.674500 s ] [ CPU TIME: 693.689329 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.727234 GB ] [ VIRT MEM : 12.054951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.675157 s ] [ CPU TIME: 697.043497 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 1.728989 GB ] [ VIRT MEM : 12.100967 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.582683 s ] [ CPU TIME: 683.107785 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.691082 GB ] [ VIRT MEM : 12.052021 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.718899 GB ] [ VIRT MEM : 12.052010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.761390 s ] [ CPU TIME: 677.247218 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.584181 s ] [ CPU TIME: 687.646057 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.710388 GB ] [ VIRT MEM : 12.072571 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.746117 GB ] [ VIRT MEM : 12.073547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.582357 s ] [ CPU TIME: 689.008756 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.344948 s ] [ CPU TIME: 657.810687 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.699921 GB ] [ VIRT MEM : 12.064751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.610588 s ] [ CPU TIME: 679.236380 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + + + +.. >>>>> [ RES MEM : 1.710388 GB ] [ VIRT MEM : 12.072571 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.727661 GB ] [ VIRT MEM : 12.054958 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.746117 GB ] [ VIRT MEM : 12.073547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.608445 s ] [ CPU TIME: 692.278477 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.612850 s ] [ CPU TIME: 685.627864 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.371042 s ] [ CPU TIME: 661.129553 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.703556 GB ] [ VIRT MEM : 12.061813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.510845 s ] [ CPU TIME: 688.807531 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.703556 GB ] [ VIRT MEM : 12.061813 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 6.521144 s ] [ CPU TIME: 690.120281 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.746117 GB ] [ VIRT MEM : 12.073547 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.710388 GB ] [ VIRT MEM : 12.072571 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.627080 s ] [ CPU TIME: 694.011925 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.389730 s ] [ CPU TIME: 662.950919 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.703556 GB ] [ VIRT MEM : 12.061813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.528877 s ] [ CPU TIME: 690.982344 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + + + + + +.. >>>>> [ RES MEM : 1.736092 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.699524 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.737545 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.759060 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.705845 s ] [ CPU TIME: 698.603154 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.884475 s ] [ CPU TIME: 692.668064 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.799310 s ] [ CPU TIME: 709.382508 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.705704 s ] [ CPU TIME: 697.261144 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.799143 s ] [ CPU TIME: 712.537013 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.729485 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.708499 s ] [ CPU TIME: 703.245462 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.705711 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.709919 s ] [ CPU TIME: 691.699847 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717003 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.717918 s ] [ CPU TIME: 705.285988 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.711178 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ WALL TIME: 6.616796 s ] [ CPU TIME: 702.024313 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.754173 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.486465 s ] [ CPU TIME: 675.054204 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + + + + + +.. >>>>> [ RES MEM : 1.737545 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.699657 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.748523 s ] [ CPU TIME: 702.733724 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.927344 s ] [ CPU TIME: 698.146911 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.748808 s ] [ CPU TIME: 704.092739 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.842181 s ] [ CPU TIME: 714.859824 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.750139 s ] [ CPU TIME: 708.568346 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.750416 s ] [ CPU TIME: 696.880143 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.842174 s ] [ CPU TIME: 718.036159 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717003 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.749159 s ] [ CPU TIME: 709.290185 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 6.851014 s ] [ CPU TIME: 715.983190 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.737545 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.757678 s ] [ CPU TIME: 705.219511 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.699657 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.717003 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.759257 s ] [ CPU TIME: 698.003396 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.757549 s ] [ CPU TIME: 703.879547 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.850996 s ] [ CPU TIME: 719.157239 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.759166 s ] [ CPU TIME: 709.714033 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.753269 s ] [ CPU TIME: 709.811175 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.936428 s ] [ CPU TIME: 699.298403 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.711178 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.647822 s ] [ CPU TIME: 705.997277 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.754173 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.517231 s ] [ CPU TIME: 678.996827 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.711178 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.649620 s ] [ CPU TIME: 706.225798 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.754173 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.518940 s ] [ CPU TIME: 679.214439 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + + + + + +.. >>>>> [ RES MEM : 1.737698 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.711819 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.805041 s ] [ CPU TIME: 709.942367 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.755379 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.699974 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< .. +* PT2 Energy denominator -294.6157430739187 +.. >>>>> [ WALL TIME: 6.806846 s ] [ CPU TIME: 704.075494 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ WALL TIME: 6.695009 s ] [ CPU TIME: 712.024007 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ WALL TIME: 6.806724 s ] [ CPU TIME: 715.786249 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ WALL TIME: 6.898525 s ] [ CPU TIME: 725.224453 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ WALL TIME: 6.563335 s ] [ CPU TIME: 684.886578 s ] <<<<< .. + +* PT2 Energy denominator -294.6157430739187 +* PT2 Energy denominator -294.6157430739187 +* PT2 Energy denominator -294.6157430739187 +.. >>>>> [ WALL TIME: 6.984051 s ] [ CPU TIME: 705.379990 s ] <<<<< .. + + Providing the one-electron integrals + Providing the one-electron integrals +* PT2 Energy denominator -294.6157430739187 +* PT2 Energy denominator -294.6157430739187 +* PT2 Energy denominator -294.6157430739187 + +.. >>>>> [ RES MEM : 1.737698 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.807286 s ] [ CPU TIME: 710.228064 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.711819 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.699730 s ] [ CPU TIME: 712.622624 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 1.699974 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.000628 s ] [ CPU TIME: 707.487348 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.915309 s ] [ CPU TIME: 727.355513 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 6.823615 s ] [ CPU TIME: 706.207747 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 6.823527 s ] [ CPU TIME: 717.920028 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 1.755379 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.580634 s ] [ CPU TIME: 687.086369 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + + + +.. >>>>> [ RES MEM : 1.711819 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< .. + + + +.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.730640 s ] [ CPU TIME: 716.549964 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.699974 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.842364 s ] [ CPU TIME: 720.313042 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.737698 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.019719 s ] [ CPU TIME: 709.913492 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.840976 s ] [ CPU TIME: 714.506875 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.842679 s ] [ CPU TIME: 708.629549 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.934393 s ] [ CPU TIME: 729.781523 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 1.737698 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.711819 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.699974 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.737434 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.859006 s ] [ CPU TIME: 716.797258 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ WALL TIME: 7.037827 s ] [ CPU TIME: 712.213486 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ WALL TIME: 6.748880 s ] [ CPU TIME: 718.865798 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ WALL TIME: 6.952487 s ] [ CPU TIME: 732.078812 s ] <<<<< .. + + Diagonalization of H using Lapack + + +.. >>>>> [ RES MEM : 1.705853 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.729630 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.861487 s ] [ CPU TIME: 711.019835 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ WALL TIME: 6.861336 s ] [ CPU TIME: 722.723423 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.738495 GB ] [ VIRT MEM : 12.115059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.969196 s ] [ CPU TIME: 734.204730 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 + + +.. >>>>> [ RES MEM : 1.706104 GB ] [ VIRT MEM : 12.124859 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.700462 GB ] [ VIRT MEM : 12.112129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.878756 s ] [ CPU TIME: 713.214551 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 + +.. >>>>> [ WALL TIME: 7.055972 s ] [ CPU TIME: 714.521940 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ RES MEM : 1.738022 GB ] [ VIRT MEM : 12.115067 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 6.877544 s ] [ CPU TIME: 719.153924 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ RES MEM : 1.712856 GB ] [ VIRT MEM : 12.121922 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.730347 GB ] [ VIRT MEM : 12.112118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.767685 s ] [ CPU TIME: 721.257121 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.879389 s ] [ CPU TIME: 725.018226 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + +.. >>>>> [ RES MEM : 1.755379 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.676658 s ] [ CPU TIME: 699.279885 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.755379 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.678537 s ] [ CPU TIME: 699.518970 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.756851 GB ] [ VIRT MEM : 12.133656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.688454 s ] [ CPU TIME: 700.782173 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 +* Number of active MOs 88 + pt2.00000085 + pt2.00000085 + pt2.00000085 + pt2.00000085 + pt2.00000085 + pt2.00000085 +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717152 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.973452 s ] [ CPU TIME: 733.887406 s ] <<<<< .. + + Providing the one-electron integrals + + +* PT2 Energy denominator -294.6157430739187 +.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.071808 s ] [ CPU TIME: 740.067632 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ WALL TIME: 6.978504 s ] [ CPU TIME: 729.304115 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6157430739187 +* PT2 Energy denominator -294.6157430739187 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + + +.. >>>>> [ RES MEM : 1.717152 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.975497 s ] [ CPU TIME: 734.125570 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.980187 s ] [ CPU TIME: 729.494956 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 7.073677 s ] [ CPU TIME: 740.282000 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.075059 s ] [ CPU TIME: 740.458186 s ] <<<<< .. + + +.. >>>>> [ WALL TIME: 6.981725 s ] [ CPU TIME: 729.691060 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717152 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.977379 s ] [ CPU TIME: 734.365106 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.736237 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.983274 s ] [ CPU TIME: 729.888208 s ] <<<<< .. + + Diagonalization of H using Lapack + + +.. >>>>> [ RES MEM : 1.717152 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.759205 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.978957 s ] [ CPU TIME: 734.565721 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ WALL TIME: 7.077041 s ] [ CPU TIME: 740.708608 s ] <<<<< .. + + Diagonalization of H using Lapack + + +.. >>>>> [ RES MEM : 1.759846 GB ] [ VIRT MEM : 12.150311 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717621 GB ] [ VIRT MEM : 12.132679 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.736996 GB ] [ VIRT MEM : 12.161076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.089280 s ] [ CPU TIME: 742.268623 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ WALL TIME: 6.991406 s ] [ CPU TIME: 736.150767 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ WALL TIME: 6.996030 s ] [ CPU TIME: 731.512230 s ] <<<<< .. + +* Energy of state 1 -294.6157430739187 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.16.36:41279 + pt2.00000085 + pt2.00000085 + pt2.00000085 + pt2.00000085 + +.. >>>>> [ RES MEM : 1.752426 GB ] [ VIRT MEM : 12.854591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.876690 s ] [ CPU TIME: 771.274251 s ] <<<<< .. + +* Number of generators 3725382 + +.. >>>>> [ RES MEM : 1.773415 GB ] [ VIRT MEM : 12.835030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.913425 s ] [ CPU TIME: 776.824783 s ] <<<<< .. + +* Number of generators 3725382 + + +.. >>>>> [ RES MEM : 1.773415 GB ] [ VIRT MEM : 12.835030 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.752426 GB ] [ VIRT MEM : 12.854591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.923758 s ] [ CPU TIME: 772.961599 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.922174 s ] [ CPU TIME: 777.941915 s ] <<<<< .. + +* Number of selectors 5242878 +* Number of selectors 5242878 + +.. >>>>> [ RES MEM : 1.774029 GB ] [ VIRT MEM : 12.830120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.051291 s ] [ CPU TIME: 791.617288 s ] <<<<< .. + +* Number of generators 3725382 + +.. >>>>> [ RES MEM : 1.774029 GB ] [ VIRT MEM : 12.830120 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.120792 s ] [ CPU TIME: 793.691157 s ] <<<<< .. + +* Number of selectors 5242878 + +.. >>>>> [ RES MEM : 1.750404 GB ] [ VIRT MEM : 12.835022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.977059 s ] [ CPU TIME: 798.750362 s ] <<<<< .. + + +* Number of generators 3725382 +.. >>>>> [ RES MEM : 1.771557 GB ] [ VIRT MEM : 12.825230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.094096 s ] [ CPU TIME: 808.843193 s ] <<<<< .. + +* Number of generators 3725382 + +.. >>>>> [ RES MEM : 1.743595 GB ] [ VIRT MEM : 12.832069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.277389 s ] [ CPU TIME: 774.002898 s ] <<<<< .. + +* Number of generators 3725382 + + + +.. >>>>> [ RES MEM : 1.743595 GB ] [ VIRT MEM : 12.832069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.294647 s ] [ CPU TIME: 774.545242 s ] <<<<< .. + +.. >>>>> [ RES MEM : 1.771557 GB ] [ VIRT MEM : 12.825230 GB ] <<<<< .. +.. >>>>> [ RES MEM : 1.750404 GB ] [ VIRT MEM : 12.835022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.117538 s ] [ CPU TIME: 809.253181 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.005884 s ] [ CPU TIME: 799.322812 s ] <<<<< .. + +* Number of selectors 5242878 +* Number of selectors 5242878 +* Number of selectors 5242878 +* Broadcast time 1.187409162521362 +* Target maximum memory (GB) 250 +* Broadcast time 1.187719106674194 +* Target maximum memory (GB) 250 +* Broadcast time 1.192563056945801 +* Broadcast time 1.192542076110840 +* Broadcast time 1.192583084106445 +* Target maximum memory (GB) 250 +* Target maximum memory (GB) 250 +* Target maximum memory (GB) 250 +* Broadcast time 1.192738056182861 +* Target maximum memory (GB) 250 + +.. >>>>> [ RES MEM : 1.796810 GB ] [ VIRT MEM : 12.846756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.133358 s ] [ CPU TIME: 756.781893 s ] <<<<< .. + +* Number of generators 3725382 + +.. >>>>> [ RES MEM : 1.796810 GB ] [ VIRT MEM : 12.846756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.138791 s ] [ CPU TIME: 757.479374 s ] <<<<< .. + +* Number of selectors 5242878 +* Broadcast time 1.210342884063721 +* Target maximum memory (GB) 250 + +.. >>>>> [ RES MEM : 1.798466 GB ] [ VIRT MEM : 12.866341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.495638 s ] [ CPU TIME: 797.351611 s ] <<<<< .. + +* Number of generators 3725382 + +.. >>>>> [ RES MEM : 1.798466 GB ] [ VIRT MEM : 12.866341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.500782 s ] [ CPU TIME: 798.010791 s ] <<<<< .. + +* Number of selectors 5242878 +* Broadcast time 1.236928939819336 +* Target maximum memory (GB) 250 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of core MOs 6 +* pt2_n_tasks_max 525 + +.. >>>>> [ RES MEM : 1.757416 GB ] [ VIRT MEM : 12.849701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.563162 s ] [ CPU TIME: 817.642228 s ] <<<<< .. + +* Number of generators 3725382 + +.. >>>>> [ RES MEM : 1.757416 GB ] [ VIRT MEM : 12.849701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.568661 s ] [ CPU TIME: 817.697424 s ] <<<<< .. + +* Number of selectors 5242878 +* Broadcast time 1.403457164764404 +* Target maximum memory (GB) 250 + +.. >>>>> [ RES MEM : 1.778458 GB ] [ VIRT MEM : 12.886887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.698628 s ] [ CPU TIME: 822.486840 s ] <<<<< .. + +* Number of generators 3725382 + +.. >>>>> [ RES MEM : 1.778458 GB ] [ VIRT MEM : 12.886887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.704855 s ] [ CPU TIME: 823.282900 s ] <<<<< .. + +* Number of selectors 5242878 +* Broadcast time 1.487123966217041 +* Target maximum memory (GB) 250 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of comb teeth 100 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of unique beta determinants 332225 +* Number of unique beta determinants 332225 +* Number of unique beta determinants 332225 +* Number of unique beta determinants 332225 +* Number of unique beta determinants 332225 +* Number of unique beta determinants 332225 +* Number of comb teeth 100 +* Number of core MOs 6 +* pt2_n_tasks_max 525 +* Number of unique beta determinants 332225 +* Number of unique beta determinants 332225 +* Number of unique beta determinants 332225 +* Number of unique alpha determinants 332164 +* Number of unique alpha determinants 332164 +* Number of unique alpha determinants 332164 +* Number of unique alpha determinants 332164 +* Number of unique alpha determinants 332164 +* Number of unique alpha determinants 332164 +* Number of unique beta determinants 332225 +* Number of unique alpha determinants 332164 +* Number of unique alpha determinants 332164 +* Number of unique alpha determinants 332164 +* Number of unique alpha determinants 332164 + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.515614 GB ] [ VIRT MEM : 14.342606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.017585 s ] [ CPU TIME: 1040.857618 s ] <<<<< .. + + Read n_states_diag + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.512047 GB ] [ VIRT MEM : 14.341713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.929409 s ] [ CPU TIME: 1027.396214 s ] <<<<< .. + + Read n_states_diag + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.491512 GB ] [ VIRT MEM : 14.353859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.935775 s ] [ CPU TIME: 1017.298562 s ] <<<<< .. + + Read n_states_diag + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.508816 GB ] [ VIRT MEM : 14.340206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.945642 s ] [ CPU TIME: 1053.413162 s ] <<<<< .. + + Read n_states_diag + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.489120 GB ] [ VIRT MEM : 14.345547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.847927 s ] [ CPU TIME: 1045.192081 s ] <<<<< .. + + Read n_states_diag + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.480782 GB ] [ VIRT MEM : 14.340385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.142896 s ] [ CPU TIME: 1019.965478 s ] <<<<< .. + + Read n_states_diag + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.531109 GB ] [ VIRT MEM : 14.357994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.964485 s ] [ CPU TIME: 1005.674842 s ] <<<<< .. + + Read n_states_diag + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.536201 GB ] [ VIRT MEM : 14.365898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.339760 s ] [ CPU TIME: 1044.458919 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.889755 GB ] [ VIRT MEM : 21.549057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.403138 s ] [ CPU TIME: 1045.329192 s ] <<<<< .. + + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.507050 GB ] [ VIRT MEM : 14.357719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.409444 s ] [ CPU TIME: 1065.399375 s ] <<<<< .. + + Read n_states_diag + N_det 5242880 + N_det_generators 5242878 + N_det_selectors 5242878 + pt2_e0_denominator -508.274257241999 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 3.515907 GB ] [ VIRT MEM : 14.380241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.536232 s ] [ CPU TIME: 1068.700443 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 11.035210 GB ] [ VIRT MEM : 22.387928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.579323 s ] [ CPU TIME: 1052.453828 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 11.041996 GB ] [ VIRT MEM : 22.390362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.594546 s ] [ CPU TIME: 1053.033883 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 11.060974 GB ] [ VIRT MEM : 22.388878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.607435 s ] [ CPU TIME: 1053.532526 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 11.072365 GB ] [ VIRT MEM : 22.320297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.618728 s ] [ CPU TIME: 1053.958378 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.265747 GB ] [ VIRT MEM : 36.976398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.212143 s ] [ CPU TIME: 1167.274597 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.242374 GB ] [ VIRT MEM : 36.979340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.068682 s ] [ CPU TIME: 1180.700574 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.207314 GB ] [ VIRT MEM : 36.974178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.362019 s ] [ CPU TIME: 1152.794151 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.284695 GB ] [ VIRT MEM : 36.991787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.139056 s ] [ CPU TIME: 1134.209399 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.287327 GB ] [ VIRT MEM : 36.999691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.493519 s ] [ CPU TIME: 1175.667357 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.078175 GB ] [ VIRT MEM : 39.604610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.569110 s ] [ CPU TIME: 1208.656581 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.087959 GB ] [ VIRT MEM : 39.579124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.572920 s ] [ CPU TIME: 1209.079071 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.088245 GB ] [ VIRT MEM : 39.514965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.576083 s ] [ CPU TIME: 1209.391745 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.078102 GB ] [ VIRT MEM : 39.428658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.579310 s ] [ CPU TIME: 1209.645361 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.294407 GB ] [ VIRT MEM : 39.780968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.535377 s ] [ CPU TIME: 1233.214605 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.302689 GB ] [ VIRT MEM : 39.781040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.538851 s ] [ CPU TIME: 1233.612485 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.332394 GB ] [ VIRT MEM : 39.819183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.543496 s ] [ CPU TIME: 1234.171561 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.334145 GB ] [ VIRT MEM : 39.542664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.834544 s ] [ CPU TIME: 1207.697269 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.337627 GB ] [ VIRT MEM : 39.819901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.546301 s ] [ CPU TIME: 1234.512119 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.344822 GB ] [ VIRT MEM : 39.460629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.840130 s ] [ CPU TIME: 1208.322910 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.378597 GB ] [ VIRT MEM : 39.495960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.858764 s ] [ CPU TIME: 1210.490347 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.374546 GB ] [ VIRT MEM : 39.453121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.861839 s ] [ CPU TIME: 1210.798489 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.117874 GB ] [ VIRT MEM : 39.572849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.851933 s ] [ CPU TIME: 1216.627008 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.130360 GB ] [ VIRT MEM : 39.572849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.855243 s ] [ CPU TIME: 1217.054848 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.142193 GB ] [ VIRT MEM : 39.583282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.858641 s ] [ CPU TIME: 1217.472166 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.159313 GB ] [ VIRT MEM : 39.585247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.861573 s ] [ CPU TIME: 1217.844482 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.246464 GB ] [ VIRT MEM : 36.991512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.765498 s ] [ CPU TIME: 1209.984870 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 26.214939 GB ] [ VIRT MEM : 37.014034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.800366 s ] [ CPU TIME: 1194.884107 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.745636 GB ] [ VIRT MEM : 40.027248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.967475 s ] [ CPU TIME: 1213.778587 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.761898 GB ] [ VIRT MEM : 40.055813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.971096 s ] [ CPU TIME: 1214.128898 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 21.184803 GB ] [ VIRT MEM : 31.876122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.985622 s ] [ CPU TIME: 1149.284321 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.903706 GB ] [ VIRT MEM : 39.561184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.060253 s ] [ CPU TIME: 1223.517778 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.900837 GB ] [ VIRT MEM : 39.516460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.064985 s ] [ CPU TIME: 1223.990244 s ] <<<<< .. + +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 25.715927 GB ] [ VIRT MEM : 36.459290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.189108 s ] [ CPU TIME: 1157.018944 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.685738 GB ] [ VIRT MEM : 39.031158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.512561 s ] [ CPU TIME: 1292.353706 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.682190 GB ] [ VIRT MEM : 39.022335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.519101 s ] [ CPU TIME: 1293.080738 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.682701 GB ] [ VIRT MEM : 39.018135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.521546 s ] [ CPU TIME: 1293.358470 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.690552 GB ] [ VIRT MEM : 39.018135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.524740 s ] [ CPU TIME: 1293.767518 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.435207 GB ] [ VIRT MEM : 39.414776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.358023 s ] [ CPU TIME: 1281.424894 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.435207 GB ] [ VIRT MEM : 39.414776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.360557 s ] [ CPU TIME: 1281.752803 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.435207 GB ] [ VIRT MEM : 39.414776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.362492 s ] [ CPU TIME: 1281.997402 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.435207 GB ] [ VIRT MEM : 39.414776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.364631 s ] [ CPU TIME: 1282.273404 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 22.290066 GB ] [ VIRT MEM : 33.637882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.727040 s ] [ CPU TIME: 1216.031649 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 22.186081 GB ] [ VIRT MEM : 33.449924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.752770 s ] [ CPU TIME: 1218.330673 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 22.192619 GB ] [ VIRT MEM : 33.449924 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.756509 s ] [ CPU TIME: 1218.701361 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 22.189293 GB ] [ VIRT MEM : 33.430016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.759688 s ] [ CPU TIME: 1218.972319 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.969597 GB ] [ VIRT MEM : 39.948215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.376440 s ] [ CPU TIME: 1298.311600 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.001766 GB ] [ VIRT MEM : 39.995335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.390855 s ] [ CPU TIME: 1300.129050 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.067211 GB ] [ VIRT MEM : 40.017056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.423028 s ] [ CPU TIME: 1304.212797 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.082569 GB ] [ VIRT MEM : 40.024891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.430976 s ] [ CPU TIME: 1305.217169 s ] <<<<< .. + + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + davidson.00000086 + davidson.00000086 + davidson.00000086 + davidson.00000086 + davidson.00000086 + davidson.00000086 + davidson.00000086 + davidson.00000086 + davidson.00000086 + davidson.00000086 +* Broadcast time 2.078521013259888 + +.. >>>>> [ RES MEM : 5.407711 GB ] [ VIRT MEM : 16.210335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.362208 s ] [ CPU TIME: 123064.313164 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.102019071578979 + +.. >>>>> [ RES MEM : 5.511269 GB ] [ VIRT MEM : 16.319160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.628098 s ] [ CPU TIME: 122999.392370 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.276693820953369 + +.. >>>>> [ RES MEM : 5.750931 GB ] [ VIRT MEM : 16.586800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.798099 s ] [ CPU TIME: 122908.488536 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.282069921493530 + +.. >>>>> [ RES MEM : 5.619678 GB ] [ VIRT MEM : 16.456890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.808231 s ] [ CPU TIME: 123018.215355 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.298907995223999 + +.. >>>>> [ RES MEM : 5.608276 GB ] [ VIRT MEM : 16.410572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.919222 s ] [ CPU TIME: 123086.452703 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.301664113998413 + +.. >>>>> [ RES MEM : 5.640778 GB ] [ VIRT MEM : 16.479469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.829402 s ] [ CPU TIME: 122883.297679 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.409340858459473 + +.. >>>>> [ RES MEM : 5.489483 GB ] [ VIRT MEM : 16.289230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.936786 s ] [ CPU TIME: 122917.522304 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.411959886550903 + +.. >>>>> [ RES MEM : 5.578583 GB ] [ VIRT MEM : 16.382145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 986.031370 s ] [ CPU TIME: 123002.082791 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.422481060028076 + +.. >>>>> [ RES MEM : 5.536438 GB ] [ VIRT MEM : 16.386105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 985.838459 s ] [ CPU TIME: 123018.387223 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.472215890884399 + +.. >>>>> [ RES MEM : 5.890610 GB ] [ VIRT MEM : 16.728203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 986.177073 s ] [ CPU TIME: 123075.423660 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000087 + davidson.00000087 + davidson.00000087 + davidson.00000087 + davidson.00000087 + davidson.00000087 + davidson.00000087 + davidson.00000087 + davidson.00000087 + davidson.00000087 +* Broadcast time 1.952939033508301 + +.. >>>>> [ RES MEM : 5.779999 GB ] [ VIRT MEM : 18.159531 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1088.482349 s ] [ CPU TIME: 127608.946645 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.087627887725830 + +.. >>>>> [ RES MEM : 5.851414 GB ] [ VIRT MEM : 18.206310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1088.821243 s ] [ CPU TIME: 127546.922365 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.097684144973755 + +.. >>>>> [ RES MEM : 5.700279 GB ] [ VIRT MEM : 18.013901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1088.737136 s ] [ CPU TIME: 127481.712676 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.109915018081665 + +.. >>>>> [ RES MEM : 5.808292 GB ] [ VIRT MEM : 18.131256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1088.506855 s ] [ CPU TIME: 127782.245378 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.113532066345215 + +.. >>>>> [ RES MEM : 5.473740 GB ] [ VIRT MEM : 17.826538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1088.752924 s ] [ CPU TIME: 127614.430080 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.210632085800171 + +.. >>>>> [ RES MEM : 5.619896 GB ] [ VIRT MEM : 17.966049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1088.851415 s ] [ CPU TIME: 127506.206595 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.215654134750366 + +.. >>>>> [ RES MEM : 5.477596 GB ] [ VIRT MEM : 17.857735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1088.856598 s ] [ CPU TIME: 127490.448077 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.339637041091919 + +.. >>>>> [ RES MEM : 5.406185 GB ] [ VIRT MEM : 17.780556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1089.157860 s ] [ CPU TIME: 127583.362097 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.345205068588257 + +.. >>>>> [ RES MEM : 5.502132 GB ] [ VIRT MEM : 17.839161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1088.979982 s ] [ CPU TIME: 127491.043636 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.390312910079956 + +.. >>>>> [ RES MEM : 5.590412 GB ] [ VIRT MEM : 17.910271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1089.123040 s ] [ CPU TIME: 127521.329050 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000088 + davidson.00000088 + davidson.00000088 + davidson.00000088 + davidson.00000088 + davidson.00000088 + davidson.00000088 + davidson.00000088 + davidson.00000088 + davidson.00000088 +* Broadcast time 1.880400896072388 + +.. >>>>> [ RES MEM : 5.399361 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.581442 s ] [ CPU TIME: 131589.400152 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.949234008789062 + +.. >>>>> [ RES MEM : 5.336281 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.829166 s ] [ CPU TIME: 131420.160478 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.161998987197876 + +.. >>>>> [ RES MEM : 5.368633 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.858275 s ] [ CPU TIME: 131540.204514 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.203117132186890 + +.. >>>>> [ RES MEM : 5.382942 GB ] [ VIRT MEM : 17.751331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.997566 s ] [ CPU TIME: 131508.506799 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.209369897842407 + +.. >>>>> [ RES MEM : 5.430595 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1133.004643 s ] [ CPU TIME: 131480.762708 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.213798046112061 + +.. >>>>> [ RES MEM : 5.331787 GB ] [ VIRT MEM : 17.725090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.916471 s ] [ CPU TIME: 131502.900174 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.216434955596924 + +.. >>>>> [ RES MEM : 5.406883 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.675014 s ] [ CPU TIME: 131703.153656 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.223782062530518 + +.. >>>>> [ RES MEM : 5.334995 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.814821 s ] [ CPU TIME: 131552.921081 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.225695848464966 + +.. >>>>> [ RES MEM : 5.389194 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.928045 s ] [ CPU TIME: 131500.726788 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.261261940002441 + +.. >>>>> [ RES MEM : 5.412540 GB ] [ VIRT MEM : 17.837578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1132.962377 s ] [ CPU TIME: 131343.135820 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000089 + davidson.00000089 + davidson.00000089 + davidson.00000089 + davidson.00000089 + davidson.00000089 + davidson.00000089 + davidson.00000089 + davidson.00000089 + davidson.00000089 +* Broadcast time 2.226516008377075 + +.. >>>>> [ RES MEM : 5.337498 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.729668 s ] [ CPU TIME: 135120.017599 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.245635032653809 + +.. >>>>> [ RES MEM : 5.412857 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.327478 s ] [ CPU TIME: 135496.189076 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.248950004577637 + +.. >>>>> [ RES MEM : 5.389328 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.573406 s ] [ CPU TIME: 135071.188831 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.268704891204834 + +.. >>>>> [ RES MEM : 5.392586 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.594421 s ] [ CPU TIME: 135254.653352 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.271728992462158 + +.. >>>>> [ RES MEM : 5.385990 GB ] [ VIRT MEM : 17.830570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.596126 s ] [ CPU TIME: 135338.710463 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.274771928787231 + +.. >>>>> [ RES MEM : 5.412823 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.692343 s ] [ CPU TIME: 135381.138845 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.284718036651611 + +.. >>>>> [ RES MEM : 5.424709 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.703346 s ] [ CPU TIME: 135224.491299 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.287518978118896 + +.. >>>>> [ RES MEM : 5.347240 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.501933 s ] [ CPU TIME: 135312.444195 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.328027009963989 + +.. >>>>> [ RES MEM : 5.363529 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.654015 s ] [ CPU TIME: 135312.418755 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.486541032791138 + +.. >>>>> [ RES MEM : 5.348202 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1174.806220 s ] [ CPU TIME: 135306.565682 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000090 + davidson.00000090 + davidson.00000090 + davidson.00000090 + davidson.00000090 + davidson.00000090 + davidson.00000090 + davidson.00000090 + davidson.00000090 + davidson.00000090 +* Broadcast time 1.823513031005859 + +.. >>>>> [ RES MEM : 5.414635 GB ] [ VIRT MEM : 17.788578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.559680 s ] [ CPU TIME: 138791.458763 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.884970903396606 + +.. >>>>> [ RES MEM : 5.369080 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.416951 s ] [ CPU TIME: 138974.285886 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.897392034530640 + +.. >>>>> [ RES MEM : 5.341476 GB ] [ VIRT MEM : 17.725090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.540911 s ] [ CPU TIME: 139034.022333 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.908808231353760 + +.. >>>>> [ RES MEM : 5.348843 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.545919 s ] [ CPU TIME: 139037.818225 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.915051937103271 + +.. >>>>> [ RES MEM : 5.416973 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.314434 s ] [ CPU TIME: 139153.345619 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.917361021041870 + +.. >>>>> [ RES MEM : 5.338902 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.738055 s ] [ CPU TIME: 138691.977504 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.925619125366211 + +.. >>>>> [ RES MEM : 5.413204 GB ] [ VIRT MEM : 17.837578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.567573 s ] [ CPU TIME: 138678.634159 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.041017055511475 + +.. >>>>> [ RES MEM : 5.411125 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.776297 s ] [ CPU TIME: 139070.543140 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.050834894180298 + +.. >>>>> [ RES MEM : 5.383648 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.692628 s ] [ CPU TIME: 139016.997205 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.087455034255981 + +.. >>>>> [ RES MEM : 5.414742 GB ] [ VIRT MEM : 17.835453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1214.730599 s ] [ CPU TIME: 138882.685890 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000091 + davidson.00000091 + davidson.00000091 + davidson.00000091 + davidson.00000091 + davidson.00000091 + davidson.00000091 + davidson.00000091 + davidson.00000091 + davidson.00000091 +* Broadcast time 1.803756952285767 + +.. >>>>> [ RES MEM : 5.415970 GB ] [ VIRT MEM : 17.770996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.911015 s ] [ CPU TIME: 142260.080500 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.918800115585327 + +.. >>>>> [ RES MEM : 5.372768 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.926905 s ] [ CPU TIME: 142573.855648 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.960644006729126 + +.. >>>>> [ RES MEM : 5.342564 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1255.152243 s ] [ CPU TIME: 142211.986016 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.963602066040039 + +.. >>>>> [ RES MEM : 5.397102 GB ] [ VIRT MEM : 17.793621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.976527 s ] [ CPU TIME: 142161.695932 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.979699850082397 + +.. >>>>> [ RES MEM : 5.404648 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.993862 s ] [ CPU TIME: 142442.947491 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.982855081558228 + +.. >>>>> [ RES MEM : 5.418468 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.995734 s ] [ CPU TIME: 142494.127255 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.987252950668335 + +.. >>>>> [ RES MEM : 5.353962 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.890306 s ] [ CPU TIME: 142575.049700 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.097686767578125 + +.. >>>>> [ RES MEM : 5.419945 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1254.868061 s ] [ CPU TIME: 142742.426403 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.103440999984741 + +.. >>>>> [ RES MEM : 5.417839 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1255.209727 s ] [ CPU TIME: 142600.676952 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.157170057296753 + +.. >>>>> [ RES MEM : 5.371113 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1255.171765 s ] [ CPU TIME: 142595.889692 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000092 + davidson.00000092 + davidson.00000092 + davidson.00000092 + davidson.00000092 + davidson.00000092 + davidson.00000092 + davidson.00000092 + davidson.00000092 + davidson.00000092 +* Broadcast time 1.995654106140137 + +.. >>>>> [ RES MEM : 5.375145 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.068489 s ] [ CPU TIME: 146078.876106 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.029634952545166 + +.. >>>>> [ RES MEM : 5.362873 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.207724 s ] [ CPU TIME: 146009.337351 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.031069993972778 + +.. >>>>> [ RES MEM : 5.433563 GB ] [ VIRT MEM : 17.835453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.215066 s ] [ CPU TIME: 145920.483589 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.031200885772705 + +.. >>>>> [ RES MEM : 5.399330 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.214475 s ] [ CPU TIME: 145581.385101 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.046027898788452 + +.. >>>>> [ RES MEM : 5.400131 GB ] [ VIRT MEM : 17.740078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1293.986847 s ] [ CPU TIME: 146144.547097 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.047287225723267 + +.. >>>>> [ RES MEM : 5.445522 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.324544 s ] [ CPU TIME: 145689.530663 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.119347095489502 + +.. >>>>> [ RES MEM : 5.374260 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.303801 s ] [ CPU TIME: 146028.021171 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.148586988449097 + +.. >>>>> [ RES MEM : 5.395405 GB ] [ VIRT MEM : 17.751331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.425205 s ] [ CPU TIME: 146039.117741 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.155186176300049 + +.. >>>>> [ RES MEM : 5.413769 GB ] [ VIRT MEM : 17.830570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.337909 s ] [ CPU TIME: 145988.693430 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.184427976608276 + +.. >>>>> [ RES MEM : 5.347542 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1294.546362 s ] [ CPU TIME: 145660.992618 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000093 + davidson.00000093 + davidson.00000093 + davidson.00000093 + davidson.00000093 + davidson.00000093 + davidson.00000093 + davidson.00000093 + davidson.00000093 + davidson.00000093 +* Broadcast time 2.114762067794800 + +.. >>>>> [ RES MEM : 5.387054 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.472199 s ] [ CPU TIME: 149505.545477 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.162109136581421 + +.. >>>>> [ RES MEM : 5.356579 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.414321 s ] [ CPU TIME: 149487.982507 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.167560100555420 + +.. >>>>> [ RES MEM : 5.374325 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.531339 s ] [ CPU TIME: 149531.682830 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.178631067276001 + +.. >>>>> [ RES MEM : 5.420631 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.540655 s ] [ CPU TIME: 149380.985708 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.179420948028564 + +.. >>>>> [ RES MEM : 5.427570 GB ] [ VIRT MEM : 17.837578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.541522 s ] [ CPU TIME: 149019.260048 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.184542894363403 + +.. >>>>> [ RES MEM : 5.351025 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.725416 s ] [ CPU TIME: 149108.618138 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.191879034042358 + +.. >>>>> [ RES MEM : 5.421185 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.311417 s ] [ CPU TIME: 149519.738056 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.265872001647949 + +.. >>>>> [ RES MEM : 5.396477 GB ] [ VIRT MEM : 17.751331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.721435 s ] [ CPU TIME: 149478.389813 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.298074960708618 + +.. >>>>> [ RES MEM : 5.415306 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.661373 s ] [ CPU TIME: 149353.118511 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.337892055511475 + +.. >>>>> [ RES MEM : 5.420303 GB ] [ VIRT MEM : 17.770996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.794348 s ] [ CPU TIME: 149169.052946 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000094 + davidson.00000094 + davidson.00000094 + davidson.00000094 + davidson.00000094 + davidson.00000094 + davidson.00000094 + davidson.00000094 + davidson.00000094 + davidson.00000094 +* Broadcast time 1.733686923980713 + +.. >>>>> [ RES MEM : 5.402416 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.074593 s ] [ CPU TIME: 152410.633675 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.960839033126831 + +.. >>>>> [ RES MEM : 5.393879 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.301717 s ] [ CPU TIME: 152785.162242 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.968465089797974 + +.. >>>>> [ RES MEM : 5.351395 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.488085 s ] [ CPU TIME: 152528.911860 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.004818916320801 + +.. >>>>> [ RES MEM : 5.414673 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.346947 s ] [ CPU TIME: 152787.778154 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.188048124313354 + +.. >>>>> [ RES MEM : 5.446774 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.623381 s ] [ CPU TIME: 152620.750550 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.335813999176025 + +.. >>>>> [ RES MEM : 5.364887 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.672624 s ] [ CPU TIME: 152941.328243 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.399113893508911 + +.. >>>>> [ RES MEM : 5.402012 GB ] [ VIRT MEM : 17.740078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.498075 s ] [ CPU TIME: 152879.213992 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.402305126190186 + +.. >>>>> [ RES MEM : 5.374027 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.745399 s ] [ CPU TIME: 153005.480560 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.410596847534180 + +.. >>>>> [ RES MEM : 5.382820 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.642199 s ] [ CPU TIME: 152899.607867 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.455096960067749 + +.. >>>>> [ RES MEM : 5.421978 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1372.889935 s ] [ CPU TIME: 152838.925660 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000095 + davidson.00000095 + davidson.00000095 + davidson.00000095 + davidson.00000095 + davidson.00000095 + davidson.00000095 + davidson.00000095 + davidson.00000095 + davidson.00000095 +* Broadcast time 1.799674987792969 + +.. >>>>> [ RES MEM : 5.424778 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.094556 s ] [ CPU TIME: 156198.484508 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.802298069000244 + +.. >>>>> [ RES MEM : 5.386890 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.335083 s ] [ CPU TIME: 156227.210259 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.808944940567017 + +.. >>>>> [ RES MEM : 5.351398 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.525129 s ] [ CPU TIME: 155884.675745 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.812741994857788 + +.. >>>>> [ RES MEM : 5.404091 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.350268 s ] [ CPU TIME: 155811.686167 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.814260005950928 + +.. >>>>> [ RES MEM : 5.419621 GB ] [ VIRT MEM : 17.770996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.446049 s ] [ CPU TIME: 155992.405024 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.931069135665894 + +.. >>>>> [ RES MEM : 5.421417 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.561865 s ] [ CPU TIME: 156169.548532 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.938799858093262 + +.. >>>>> [ RES MEM : 5.436386 GB ] [ VIRT MEM : 17.835453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.477495 s ] [ CPU TIME: 156216.526938 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.948410987854004 + +.. >>>>> [ RES MEM : 5.350887 GB ] [ VIRT MEM : 17.725090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.487555 s ] [ CPU TIME: 156446.274615 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.970121860504150 + +.. >>>>> [ RES MEM : 5.383083 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.397798 s ] [ CPU TIME: 156305.918648 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.050107002258301 + +.. >>>>> [ RES MEM : 5.420765 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1411.587478 s ] [ CPU TIME: 156244.969333 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000096 + davidson.00000096 + davidson.00000096 + davidson.00000096 + davidson.00000096 + davidson.00000096 + davidson.00000096 + davidson.00000096 + davidson.00000096 + davidson.00000096 +* Broadcast time 2.124773025512695 + +.. >>>>> [ RES MEM : 5.402866 GB ] [ VIRT MEM : 17.740078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1450.952139 s ] [ CPU TIME: 159495.002521 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.132714033126831 + +.. >>>>> [ RES MEM : 5.378376 GB ] [ VIRT MEM : 17.786629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.204346 s ] [ CPU TIME: 159807.602872 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.133625030517578 + +.. >>>>> [ RES MEM : 5.353165 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.382282 s ] [ CPU TIME: 159206.812970 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.141494989395142 + +.. >>>>> [ RES MEM : 5.360165 GB ] [ VIRT MEM : 17.751854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.101679 s ] [ CPU TIME: 159647.440683 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.144408941268921 + +.. >>>>> [ RES MEM : 5.395386 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.214286 s ] [ CPU TIME: 159648.570537 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.146864891052246 + +.. >>>>> [ RES MEM : 5.388180 GB ] [ VIRT MEM : 17.813919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.212199 s ] [ CPU TIME: 159692.510158 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.158134937286377 + +.. >>>>> [ RES MEM : 5.449062 GB ] [ VIRT MEM : 17.832535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.322483 s ] [ CPU TIME: 159416.387365 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.272344112396240 + +.. >>>>> [ RES MEM : 5.415253 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.343573 s ] [ CPU TIME: 159579.796147 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.293643951416016 + +.. >>>>> [ RES MEM : 5.433628 GB ] [ VIRT MEM : 17.837578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.363624 s ] [ CPU TIME: 159231.188583 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.328476905822754 + +.. >>>>> [ RES MEM : 5.422928 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1451.491794 s ] [ CPU TIME: 159561.736194 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000097 + davidson.00000097 + davidson.00000097 + davidson.00000097 + davidson.00000097 + davidson.00000097 + davidson.00000097 + davidson.00000097 + davidson.00000097 + davidson.00000097 +* Broadcast time 1.859575986862183 + +.. >>>>> [ RES MEM : 5.423439 GB ] [ VIRT MEM : 17.770996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.857828 s ] [ CPU TIME: 162869.328787 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.900368928909302 + +.. >>>>> [ RES MEM : 5.366478 GB ] [ VIRT MEM : 17.762150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.799602 s ] [ CPU TIME: 163102.982738 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.903045177459717 + +.. >>>>> [ RES MEM : 5.410282 GB ] [ VIRT MEM : 17.776039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.806941 s ] [ CPU TIME: 162546.484987 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.913388013839722 + +.. >>>>> [ RES MEM : 5.424004 GB ] [ VIRT MEM : 17.791847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.574705 s ] [ CPU TIME: 162887.778641 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.915970087051392 + +.. >>>>> [ RES MEM : 5.418858 GB ] [ VIRT MEM : 17.783684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.821048 s ] [ CPU TIME: 162953.309615 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.917130947113037 + +.. >>>>> [ RES MEM : 5.355022 GB ] [ VIRT MEM : 17.725090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.822687 s ] [ CPU TIME: 163223.145090 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 1.925812959671021 + +.. >>>>> [ RES MEM : 5.424278 GB ] [ VIRT MEM : 17.845222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.829545 s ] [ CPU TIME: 162991.054177 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.030210971832275 + +.. >>>>> [ RES MEM : 5.424774 GB ] [ VIRT MEM : 17.812870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.027537 s ] [ CPU TIME: 162926.471681 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.053459882736206 + +.. >>>>> [ RES MEM : 5.353844 GB ] [ VIRT MEM : 17.724216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.136091 s ] [ CPU TIME: 162526.039032 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 2.080301046371460 + +.. >>>>> [ RES MEM : 5.381878 GB ] [ VIRT MEM : 17.803623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.874466 s ] [ CPU TIME: 163023.439196 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + pt2.00000098 + Using 1/c_max^2 weight in selection + pt2.00000098 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000098 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000098 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000098 + Using 1/c_max^2 weight in selection + pt2.00000098 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000098 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000098 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + # Total weight 1.000000 + # Total weight 1.000000 + pt2.00000098 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000098 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.754131 GB ] [ VIRT MEM : 18.126804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1607.784621 s ] [ CPU TIME: 166288.288542 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.765598 GB ] [ VIRT MEM : 18.162766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.029092 s ] [ CPU TIME: 165918.939727 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.707352 GB ] [ VIRT MEM : 18.111816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.038246 s ] [ CPU TIME: 166661.738607 s ] <<<<< .. + +* Number of generators 7555963 +* Number of generators 7555963 + + +.. >>>>> [ RES MEM : 5.765598 GB ] [ VIRT MEM : 18.162766 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.754131 GB ] [ VIRT MEM : 18.126804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.041642 s ] [ CPU TIME: 165918.949175 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1607.798990 s ] [ CPU TIME: 166288.298382 s ] <<<<< .. + +* Number of generators 7555963 + +.. >>>>> [ RES MEM : 5.707352 GB ] [ VIRT MEM : 18.111816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.048402 s ] [ CPU TIME: 166661.748583 s ] <<<<< .. + +* Number of selectors 10485756 +* Number of selectors 10485756 +* Broadcast time 2.384423971176147 +* Broadcast time 2.384445905685425 +* Number of selectors 10485756 +* Broadcast time 2.386923074722290 + +.. >>>>> [ RES MEM : 5.754002 GB ] [ VIRT MEM : 18.170410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.061220 s ] [ CPU TIME: 166401.601757 s ] <<<<< .. + +* Number of generators 7555963 + +.. >>>>> [ RES MEM : 5.754002 GB ] [ VIRT MEM : 18.170410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.070778 s ] [ CPU TIME: 166401.611113 s ] <<<<< .. + +* Number of selectors 10485756 +* Broadcast time 2.411120176315308 + +.. >>>>> [ RES MEM : 5.770233 GB ] [ VIRT MEM : 18.170410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.110771 s ] [ CPU TIME: 166353.487765 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.721081 GB ] [ VIRT MEM : 18.148876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.107480 s ] [ CPU TIME: 166581.993243 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.748878 GB ] [ VIRT MEM : 18.138058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.206123 s ] [ CPU TIME: 166325.721455 s ] <<<<< .. + +* Number of generators 7555963 + +.. >>>>> [ RES MEM : 5.770233 GB ] [ VIRT MEM : 18.170410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.121203 s ] [ CPU TIME: 166353.498023 s ] <<<<< .. + +* Number of generators 7555963 +* Number of generators 7555963 +* Number of selectors 10485756 + + +.. >>>>> [ RES MEM : 5.748878 GB ] [ VIRT MEM : 18.138058 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.721081 GB ] [ VIRT MEM : 18.148876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.226414 s ] [ CPU TIME: 166325.730922 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1608.128480 s ] [ CPU TIME: 166582.003407 s ] <<<<< .. + +* Broadcast time 2.461680889129639 + +.. >>>>> [ RES MEM : 5.712967 GB ] [ VIRT MEM : 18.138580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.023928 s ] [ CPU TIME: 166472.601858 s ] <<<<< .. + +* Number of generators 7555963 +* Number of selectors 10485756 +* Number of selectors 10485756 + +.. >>>>> [ RES MEM : 5.712967 GB ] [ VIRT MEM : 18.138580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.043788 s ] [ CPU TIME: 166472.611694 s ] <<<<< .. + +* Broadcast time 2.482125043869019 +* Broadcast time 2.482327222824097 +* Number of selectors 10485756 +* Broadcast time 2.499966859817505 + +.. >>>>> [ RES MEM : 5.706726 GB ] [ VIRT MEM : 18.110943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.387844 s ] [ CPU TIME: 165950.538348 s ] <<<<< .. + +* Number of generators 7555963 + +.. >>>>> [ RES MEM : 5.706726 GB ] [ VIRT MEM : 18.110943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.400261 s ] [ CPU TIME: 165950.548327 s ] <<<<< .. + +* Number of selectors 10485756 +* Broadcast time 2.564777135848999 + +.. >>>>> [ RES MEM : 5.757973 GB ] [ VIRT MEM : 18.136234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.344623 s ] [ CPU TIME: 166284.307549 s ] <<<<< .. + +* Number of generators 7555963 + +.. >>>>> [ RES MEM : 5.757973 GB ] [ VIRT MEM : 18.136234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1608.360673 s ] [ CPU TIME: 166284.317847 s ] <<<<< .. + +* Number of selectors 10485756 +* Broadcast time 2.610107898712158 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of comb teeth 100 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of comb teeth 100 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* pt2_n_tasks_max 870 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 +* Number of unique beta determinants 547527 +* Number of unique alpha determinants 547585 +* Number of unique alpha determinants 547585 + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.584133 GB ] [ VIRT MEM : 18.153507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.151974 s ] [ CPU TIME: 166319.075518 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.539978 GB ] [ VIRT MEM : 18.102558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.160854 s ] [ CPU TIME: 167057.208009 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.570919 GB ] [ VIRT MEM : 18.107777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1613.936539 s ] [ CPU TIME: 166683.810849 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.527264 GB ] [ VIRT MEM : 18.120853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.157390 s ] [ CPU TIME: 166872.200052 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.566723 GB ] [ VIRT MEM : 18.128799 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.370499 s ] [ CPU TIME: 166724.686486 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.584351 GB ] [ VIRT MEM : 18.152683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.369115 s ] [ CPU TIME: 166749.516903 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.537174 GB ] [ VIRT MEM : 18.129848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.389440 s ] [ CPU TIME: 166978.298288 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.572746 GB ] [ VIRT MEM : 18.161152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.428582 s ] [ CPU TIME: 166803.433761 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.498383 GB ] [ VIRT MEM : 18.040146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1614.926284 s ] [ CPU TIME: 166353.212970 s ] <<<<< .. + + Read n_states_diag + N_det 10485760 + N_det_generators 10485756 + N_det_selectors 10485756 + pt2_e0_denominator -508.286329397632 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 6.595566 GB ] [ VIRT MEM : 18.148464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1615.441811 s ] [ CPU TIME: 166767.656460 s ] <<<<< .. + + Read n_states_diag + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + Stopped + Stopped + Stopped + Stopped + Stopped + Stopped + Stopped + Stopped + Stopped + Stopped +Wall time: 0:52:55 + +Wall time: 0:52:55 + +Wall time: 0:52:55 + +Wall time: 0:52:55 + +Wall time: 0:52:55 + +Wall time: 0:52:55 + +Wall time: 0:52:55 + +Wall time: 0:52:55 + +Wall time: 0:52:55 + +Wall time: 0:52:55 + diff --git a/output/tetrazine.locfci.out b/output/tetrazine.locfci.out new file mode 100644 index 0000000..7010af4 --- /dev/null +++ b/output/tetrazine.locfci.out @@ -0,0 +1,8221 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform tetrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 17/05/2021 24:20:20 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.0.174:41379 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000277 s ] [ CPU TIME: 0.030489 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068382 s ] [ CPU TIME: 0.506729 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085270 s ] [ CPU TIME: 2.644950 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093220 s ] [ CPU TIME: 3.654010 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113892 s ] [ CPU TIME: 6.280142 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119157 s ] [ CPU TIME: 6.942302 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120045 s ] [ CPU TIME: 7.055607 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120930 s ] [ CPU TIME: 7.168197 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126177 s ] [ CPU TIME: 7.798255 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130461 s ] [ CPU TIME: 8.321722 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135813 s ] [ CPU TIME: 8.947723 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137000 s ] [ CPU TIME: 9.099186 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017105 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141281 s ] [ CPU TIME: 9.636896 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210277 s ] [ CPU TIME: 14.280052 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212843 s ] [ CPU TIME: 14.611028 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216354 s ] [ CPU TIME: 15.057773 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220372 s ] [ CPU TIME: 15.569254 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.224359 s ] [ CPU TIME: 16.076474 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 277.069406000000 s + wall time : 2.47506904602051 s ( x 111.944111799823 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123859 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.591617 s ] [ CPU TIME: 283.661772 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745857 GB ] [ VIRT MEM : 11.332630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.673749 s ] [ CPU TIME: 291.236297 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745857 GB ] [ VIRT MEM : 11.332630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.674851 s ] [ CPU TIME: 291.380121 s ] <<<<< .. + + 12.00000 % in 2.11987996101379 s 18.8236770629883 MB + Molecular integrals provided: + Size of MO map 81.6851387023926 MB + Number of MO integrals: 5204400 + cpu time : 279.796599000000 s + wall time : 2.85346102714539 s ( x 98.0551675100009 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.362793 GB ] [ VIRT MEM : 9.232582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.449110 s ] [ CPU TIME: 564.020500 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.362793 GB ] [ VIRT MEM : 9.232582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.450397 s ] [ CPU TIME: 564.184609 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.362793 GB ] [ VIRT MEM : 9.232582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.470689 s ] [ CPU TIME: 566.762532 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.362793 GB ] [ VIRT MEM : 9.232582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.476466 s ] [ CPU TIME: 567.496388 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.365860 GB ] [ VIRT MEM : 9.235569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.488564 s ] [ CPU TIME: 569.031973 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.366608 GB ] [ VIRT MEM : 9.239479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.491764 s ] [ CPU TIME: 569.443778 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.366608 GB ] [ VIRT MEM : 9.239479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.492689 s ] [ CPU TIME: 569.561264 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.058411 GB ] [ VIRT MEM : 11.361252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.692503 s ] [ CPU TIME: 595.120167 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.058411 GB ] [ VIRT MEM : 11.361252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.693321 s ] [ CPU TIME: 595.228375 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.058411 GB ] [ VIRT MEM : 11.361252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.701577 s ] [ CPU TIME: 596.274517 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064472 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.795952 s ] [ CPU TIME: 608.099011 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064610 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.839026 s ] [ CPU TIME: 613.616848 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064610 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.839766 s ] [ CPU TIME: 613.709553 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064774 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.883968 s ] [ CPU TIME: 619.368595 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064774 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.884719 s ] [ CPU TIME: 619.465209 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.064774 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.884960 s ] [ CPU TIME: 619.496605 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.064774 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.885691 s ] [ CPU TIME: 619.588931 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070404 GB ] [ VIRT MEM : 11.424347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.905302 s ] [ CPU TIME: 622.082793 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.424480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.042959 s ] [ CPU TIME: 639.557524 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.044062 s ] [ CPU TIME: 639.698320 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.044897 s ] [ CPU TIME: 639.804654 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.045728 s ] [ CPU TIME: 639.910840 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.046498 s ] [ CPU TIME: 640.011218 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.047178 s ] [ CPU TIME: 640.096823 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.047971 s ] [ CPU TIME: 640.198052 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.048781 s ] [ CPU TIME: 640.299510 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.049611 s ] [ CPU TIME: 640.405735 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.050274 s ] [ CPU TIME: 640.492689 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120728 GB ] [ VIRT MEM : 11.497849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.063665 s ] [ CPU TIME: 642.125816 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.120953 GB ] [ VIRT MEM : 11.497849 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.069656 s ] [ CPU TIME: 642.886847 s ] <<<<< .. + +* Energy of state 1 -294.6074799028113 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.133610 s ] [ CPU TIME: 651.015062 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.134573 s ] [ CPU TIME: 651.139797 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.135475 s ] [ CPU TIME: 651.256982 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.136303 s ] [ CPU TIME: 651.361236 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.136949 s ] [ CPU TIME: 651.443785 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.121250 GB ] [ VIRT MEM : 11.498131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.138128 s ] [ CPU TIME: 651.593886 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6074799028113 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.187258 s ] [ CPU TIME: 656.083403 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.275788 s ] [ CPU TIME: 667.412846 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.276561 s ] [ CPU TIME: 667.513543 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.277443 s ] [ CPU TIME: 667.627755 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.278332 s ] [ CPU TIME: 667.740672 s ] <<<<< .. + + Overlap of perturbed states: + 0.229365525024909 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2948899649946380 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.60747990 +# PT2 -0.81863615 0.00000000 +# rPT2 -0.66590134 0.00000000 +# +# E+PT2 -295.42611605 0.00000000 +# E+rPT2 -295.27338124 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.607479902811 + Variance = 3.09330444287742 +/- 0.000000000000000E+000 + PT norm = 0.478921209621070 +/- 0.000000000000000E+000 + PT2 = -0.818636146993760 +/- 0.000000000000000E+000 + rPT2 = -0.665901337177300 +/- 0.000000000000000E+000 + E+PT2 = -295.426116049805 +/- 0.000000000000000E+000 + E+rPT2 = -295.273381239989 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.126419 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.553608 s ] [ CPU TIME: 677.742582 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.34485359357 + Vee = 313.449817357859 + Vecp = 0.000000000000000E+000 + T = 294.429881949879 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.136993 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.593818 s ] [ CPU TIME: 682.781374 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.136997 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.598039 s ] [ CPU TIME: 683.316043 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.136997 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.608912 s ] [ CPU TIME: 684.690726 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137302 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.641184 s ] [ CPU TIME: 688.773023 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.138863 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.657307 s ] [ CPU TIME: 690.825673 s ] <<<<< .. + +* Energy of state 1 -294.6444777709215 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.139038 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.861672 s ] [ CPU TIME: 716.785983 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.139038 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.862448 s ] [ CPU TIME: 716.891242 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6444777709215 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.212927492121742 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3317316377000644 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.64447777 +# PT2 -0.77087595 0.00000000 +# rPT2 -0.63554990 0.00000000 +# +# E+PT2 -295.41535372 0.00000000 +# E+rPT2 -295.28002767 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.644477770922 + Variance = 2.96534450106118 +/- 0.000000000000000E+000 + PT norm = 0.461440670207712 +/- 0.000000000000000E+000 + PT2 = -0.770875947369770 +/- 0.000000000000000E+000 + rPT2 = -0.635549900861178 +/- 0.000000000000000E+000 + E+PT2 = -295.415353718291 +/- 0.000000000000000E+000 + E+rPT2 = -295.280027671783 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.38986466119 + Vee = 313.392605682589 + Vecp = 0.000000000000000E+000 + T = 294.495106824660 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6659 -295.41920194 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.148411 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.251177 s ] [ CPU TIME: 753.767738 s ] <<<<< .. + +* Energy of state 1 -294.6780795426909 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.148487 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.318116 s ] [ CPU TIME: 762.274979 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.148487 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.318925 s ] [ CPU TIME: 762.380070 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6780795426909 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.198707457574882 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3638744372374415 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.67807954 +# PT2 -0.73155025 0.00000000 +# rPT2 -0.61028256 0.00000000 +# +# E+PT2 -295.40962980 0.00000000 +# E+rPT2 -295.28836210 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.678079542691 + Variance = 2.86459782591077 +/- 0.000000000000000E+000 + PT norm = 0.445766146734902 +/- 0.000000000000000E+000 + PT2 = -0.731550253861607 +/- 0.000000000000000E+000 + rPT2 = -0.610282558299599 +/- 0.000000000000000E+000 + E+PT2 = -295.409629796552 +/- 0.000000000000000E+000 + E+rPT2 = -295.288362100990 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.43136967969 + Vee = 313.347394471389 + Vecp = 0.000000000000000E+000 + T = 294.548221282591 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6355 -295.48966371 + -0.6659 -295.45116713 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.149998 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.837548 s ] [ CPU TIME: 816.954195 s ] <<<<< .. + +* Energy of state 1 -294.7024931765209 +* S^2 of state 1 0.6376235323622931E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.150723 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.191146 s ] [ CPU TIME: 847.065497 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.150723 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.191618 s ] [ CPU TIME: 847.125043 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7024931765209 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.186698416138487 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3866951263858373 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.70249318 +# PT2 -0.70298331 0.00000000 +# rPT2 -0.59238581 0.00000000 +# +# E+PT2 -295.40547648 0.00000000 +# E+rPT2 -295.29487899 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 6.376235323622931E-003 + E = -294.702493176521 + Variance = 2.81004134693700 +/- 0.000000000000000E+000 + PT norm = 0.432086121205585 +/- 0.000000000000000E+000 + PT2 = -0.702983307929174 +/- 0.000000000000000E+000 + rPT2 = -0.592385814600376 +/- 0.000000000000000E+000 + E+PT2 = -295.405476484450 +/- 0.000000000000000E+000 + E+rPT2 = -295.294878991121 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.42737382774 + Vee = 313.298773386390 + Vecp = 0.000000000000000E+000 + T = 294.568432881812 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6103 -295.51058936 + -0.6355 -295.49800450 + -0.6659 -295.46743569 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.153870 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.658901 s ] [ CPU TIME: 894.324446 s ] <<<<< .. + +* Energy of state 1 -294.7395696180387 +* S^2 of state 1 0.8758693068651910E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.153927 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.912208 s ] [ CPU TIME: 926.483023 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.153927 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.912684 s ] [ CPU TIME: 926.544111 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7395696180387 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.173736853457242 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4209536801029300 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.73956962 +# PT2 -0.66290229 0.00000000 +# rPT2 -0.56477931 0.00000000 +# +# E+PT2 -295.40247191 0.00000000 +# E+rPT2 -295.30434893 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.758693068651910E-003 + E = -294.739569618039 + Variance = 2.69093724121180 +/- 0.000000000000000E+000 + PT norm = 0.416817530170268 +/- 0.000000000000000E+000 + PT2 = -0.662902288121209 +/- 0.000000000000000E+000 + rPT2 = -0.564779308214298 +/- 0.000000000000000E+000 + E+PT2 = -295.402471906160 +/- 0.000000000000000E+000 + E+rPT2 = -295.304348926253 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.39599170920 + Vee = 313.215646042604 + Vecp = 0.000000000000000E+000 + T = 294.583101665535 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5924 -295.49808671 + -0.6103 -295.50243554 + -0.6355 -295.49914259 + -0.6659 -295.47907539 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.156628 GB ] [ VIRT MEM : 11.706070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.412120 s ] [ CPU TIME: 976.968831 s ] <<<<< .. + +* Energy of state 1 -294.7828539757890 +* S^2 of state 1 0.9224967290608897E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.156631 GB ] [ VIRT MEM : 11.706070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.479254 s ] [ CPU TIME: 985.446371 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 51 +* Number of unique alpha determinants 51 + +.. >>>>> [ RES MEM : 1.156631 GB ] [ VIRT MEM : 11.706070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.479759 s ] [ CPU TIME: 985.512266 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7828539757890 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.156142317783199 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4614700130379101 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.78285398 +# PT2 -0.61235827 0.00000000 +# rPT2 -0.52965648 0.00000000 +# +# E+PT2 -295.39521224 0.00000000 +# E+rPT2 -295.31251045 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 9.224967290608897E-003 + E = -294.782853975789 + Variance = 2.55658019629314 +/- 0.000000000000000E+000 + PT norm = 0.395148475617962 +/- 0.000000000000000E+000 + PT2 = -0.612358265061758 +/- 0.000000000000000E+000 + rPT2 = -0.529656475368794 +/- 0.000000000000000E+000 + E+PT2 = -295.395212240851 +/- 0.000000000000000E+000 + E+rPT2 = -295.312510451158 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.39265580228 + Vee = 313.134546140667 + Vecp = 0.000000000000000E+000 + T = 294.617581302810 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5648 -295.43558721 + -0.5924 -295.46073330 + -0.6103 -295.47225120 + -0.6355 -295.47887502 + -0.6659 -295.47226165 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.163094 GB ] [ VIRT MEM : 11.883957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.035971 s ] [ CPU TIME: 1044.226469 s ] <<<<< .. + +* Energy of state 1 -294.8287363468587 +* S^2 of state 1 0.9355080716471812E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.163170 GB ] [ VIRT MEM : 11.883957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.163847 s ] [ CPU TIME: 1060.382918 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 83 +* Number of unique alpha determinants 83 + +.. >>>>> [ RES MEM : 1.163170 GB ] [ VIRT MEM : 11.883957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.164381 s ] [ CPU TIME: 1060.454563 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8287363468587 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.140210485206395 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5029888879120051 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.82873635 +# PT2 -0.56304659 0.00000000 +# rPT2 -0.49380934 0.00000000 +# +# E+PT2 -295.39178294 0.00000000 +# E+rPT2 -295.32254569 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 9.355080716471812E-003 + E = -294.828736346859 + Variance = 2.41490686924750 +/- 0.000000000000000E+000 + PT norm = 0.374446905724156 +/- 0.000000000000000E+000 + PT2 = -0.563046592708852 +/- 0.000000000000000E+000 + rPT2 = -0.493809344865770 +/- 0.000000000000000E+000 + E+PT2 = -295.391782939568 +/- 0.000000000000000E+000 + E+rPT2 = -295.322545691724 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.43322774514 + Vee = 313.078839763380 + Vecp = 0.000000000000000E+000 + T = 294.667977251880 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5297 -295.46078536 + -0.5648 -295.44892037 + -0.5924 -295.45826243 + -0.6103 -295.46541217 + -0.6355 -295.47088979 + -0.6659 -295.46834309 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.173199 GB ] [ VIRT MEM : 12.097424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.990175 s ] [ CPU TIME: 1158.168974 s ] <<<<< .. + +* Energy of state 1 -294.8812813361319 +* S^2 of state 1 0.1767343122235255E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.173344 GB ] [ VIRT MEM : 12.097424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.055449 s ] [ CPU TIME: 1166.339819 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 131 +* Number of unique alpha determinants 131 + +.. >>>>> [ RES MEM : 1.173344 GB ] [ VIRT MEM : 12.097424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.056121 s ] [ CPU TIME: 1166.428053 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8812813361319 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.123712931705607 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5488546144929398 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.88128134 +# PT2 -0.51013438 0.00000000 +# rPT2 -0.45397215 0.00000000 +# +# E+PT2 -295.39141571 0.00000000 +# E+rPT2 -295.33525349 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.767343122235255E-002 + E = -294.881281336132 + Variance = 2.25388579631067 +/- 0.000000000000000E+000 + PT norm = 0.351728491461250 +/- 0.000000000000000E+000 + PT2 = -0.510134375792315 +/- 0.000000000000000E+000 + rPT2 = -0.453972150180756 +/- 0.000000000000000E+000 + E+PT2 = -295.391415711924 +/- 0.000000000000000E+000 + E+rPT2 = -295.335253486313 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.45420362788 + Vee = 313.005142022656 + Vecp = 0.000000000000000E+000 + T = 294.710105886079 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4938 -295.48006752 + -0.5297 -295.47159424 + -0.5648 -295.46139711 + -0.5924 -295.46379601 + -0.6103 -295.46732853 + -0.6355 -295.47055790 + -0.6659 -295.46889243 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.194050 GB ] [ VIRT MEM : 12.630817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.357128 s ] [ CPU TIME: 1328.891731 s ] <<<<< .. + +* Energy of state 1 -294.9446123650913 +* S^2 of state 1 0.2552194213993573E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.194149 GB ] [ VIRT MEM : 12.630817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.574326 s ] [ CPU TIME: 1356.231941 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 214 +* Number of unique alpha determinants 214 + +.. >>>>> [ RES MEM : 1.194149 GB ] [ VIRT MEM : 12.630817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.575257 s ] [ CPU TIME: 1356.354283 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.9446123650913 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.104433075086866 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6023461734039697 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.94461237 +# PT2 -0.44886361 0.00000000 +# rPT2 -0.40641993 0.00000000 +# +# E+PT2 -295.39347598 0.00000000 +# E+rPT2 -295.35103230 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.552194213993573E-002 + E = -294.944612365091 + Variance = 2.07514300743610 +/- 0.000000000000000E+000 + PT norm = 0.323161066786929 +/- 0.000000000000000E+000 + PT2 = -0.448863613374833 +/- 0.000000000000000E+000 + rPT2 = -0.406419930279188 +/- 0.000000000000000E+000 + E+PT2 = -295.393475978466 +/- 0.000000000000000E+000 + E+rPT2 = -295.351032295370 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.47181390037 + Vee = 312.920057249054 + Vecp = 0.000000000000000E+000 + T = 294.749469903209 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4540 -295.48589083 + -0.4938 -295.48350591 + -0.5297 -295.47817728 + -0.5648 -295.47063784 + -0.5924 -295.47024705 + -0.6103 -295.47159604 + -0.6355 -295.47314683 + =========== =================== + +* Number of unique alpha determinants 359 +* Number of unique beta determinants 359 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.197742 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.235779 s ] [ CPU TIME: 1566.324556 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.197910 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.236684 s ] [ CPU TIME: 1566.444792 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.197910 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.237710 s ] [ CPU TIME: 1566.576689 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.197910 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.238645 s ] [ CPU TIME: 1566.695712 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.198055 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.239866 s ] [ CPU TIME: 1566.853471 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.198055 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.240140 s ] [ CPU TIME: 1566.890988 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3820836544036865E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -294.9446123651 0.025522 0.175E-01 + 1 -295.0150294193 0.023195 0.246E-03 + 2 -295.0160352609 0.022859 0.158E-04 + 3 -295.0161053933 0.022968 0.105E-05 + 4 -295.0161097567 0.023035 0.684E-07 + 5 -295.0161100415 0.023061 0.314E-08 + 6 -295.0161100547 0.023062 0.146E-09 + 7 -295.0161100553 0.023061 0.679E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.200397 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.260915 s ] [ CPU TIME: 1569.561829 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.200397 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.261207 s ] [ CPU TIME: 1569.602633 s ] <<<<< .. + +* Energy of state 1 -295.0161100553083 +* S^2 of state 1 0.2306107712796887E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.200401 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.958936 s ] [ CPU TIME: 1643.542693 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.200401 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.965384 s ] [ CPU TIME: 1644.365183 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0161100553083 + +.. >>>>> [ RES MEM : 1.200401 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.968397 s ] [ CPU TIME: 1644.751694 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + +.. >>>>> [ RES MEM : 1.200401 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.974382 s ] [ CPU TIME: 1645.514730 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3304825574159622E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.400770 0.479E-03 1.865882 0.308E-02 0.085894 0.782E-04 1.1674 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.595573889191001E-002 + ------- + +.. >>>>> [ RES MEM : 1.214436 GB ] [ VIRT MEM : 12.663212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.473711 s ] [ CPU TIME: 1832.161273 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.214436 GB ] [ VIRT MEM : 12.663212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.480056 s ] [ CPU TIME: 1832.981156 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6596861014460532 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.01611006 +# PT2 -0.38493600 0.00017295 +# rPT2 -0.35446749 0.00015926 +# +# E+PT2 -295.40104606 0.00017295 +# E+rPT2 -295.37057754 0.00015926 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.306107712796887E-002 + E = -295.016110055308 + Variance = 1.86647740285092 +/- 8.020603538858274E-004 + PT norm = 0.293182091697140 +/- 6.246699119809193E-005 + PT2 = -0.384936003289689 +/- 1.729504212440811E-004 + rPT2 = -0.354467488410228 +/- 1.592610223880364E-004 + E+PT2 = -295.401046058598 +/- 1.729504212440811E-004 + E+rPT2 = -295.370577543719 +/- 1.592610223880364E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.48862631787 + Vee = 312.826612375294 + Vecp = 0.000000000000000E+000 + T = 294.788229504249 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4064 -295.50393326 + -0.4540 -295.49617791 + -0.4938 -295.49184341 + -0.5297 -295.48685872 + -0.5648 -295.48052165 + -0.5924 -295.47867737 + -0.6103 -295.47857115 + =========== =================== + +* Number of unique alpha determinants 626 +* Number of unique beta determinants 625 + +.. >>>>> [ RES MEM : 1.214924 GB ] [ VIRT MEM : 12.663212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.584848 s ] [ CPU TIME: 1846.389460 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7015209645032883E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.0161100553 0.023061 0.183E-01 + 1 -295.0907884025 0.021802 0.352E-03 + 2 -295.0922232824 0.021943 0.201E-04 + 3 -295.0923070650 0.021949 0.123E-05 + 4 -295.0923123497 0.021923 0.903E-07 + 5 -295.0923127376 0.021912 0.535E-08 + 6 -295.0923127600 0.021909 0.429E-09 + 7 -295.0923127619 0.021908 0.371E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.218811 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.611275 s ] [ CPU TIME: 1849.769112 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.218811 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.611536 s ] [ CPU TIME: 1849.805299 s ] <<<<< .. + +* Energy of state 1 -295.0923127619233 +* S^2 of state 1 0.2190821858088168E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.219292 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.745354 s ] [ CPU TIME: 1866.075274 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.219292 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.750710 s ] [ CPU TIME: 1866.759339 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0923127619233 + +.. >>>>> [ RES MEM : 1.219353 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.755496 s ] [ CPU TIME: 1867.373283 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + +.. >>>>> [ RES MEM : 1.219353 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.759895 s ] [ CPU TIME: 1867.934257 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5760233551263809E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.409902 0.265E-03 1.640259 0.116E-02 0.067212 0.612E-04 2.0646 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.723454245163678E-002 + ------- + +.. >>>>> [ RES MEM : 1.284695 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.191842 s ] [ CPU TIME: 2173.793225 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.284695 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.196199 s ] [ CPU TIME: 2174.353755 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7192073898305816 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.09231276 +# PT2 -0.31805403 0.00025223 +# rPT2 -0.29801700 0.00023634 +# +# E+PT2 -295.41036680 0.00025223 +# E+rPT2 -295.39032976 0.00023634 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.190821858088168E-002 + E = -295.092312761923 + Variance = 1.64651205233328 +/- 2.398717234578445E-003 + PT norm = 0.259296244576810 +/- 5.869023612418786E-005 + PT2 = -0.318054033594314 +/- 2.522269417153844E-004 + rPT2 = -0.298016997148241 +/- 2.363369359615854E-004 + E+PT2 = -295.410366795518 +/- 2.522269417153844E-004 + E+rPT2 = -295.390329759072 +/- 2.363369359615854E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.49935187936 + Vee = 312.721579009563 + Vecp = 0.000000000000000E+000 + T = 294.827785724857 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3545 -295.49460690 + -0.4064 -295.49853797 + -0.4540 -295.49628966 + -0.4938 -295.49382443 + -0.5297 -295.49045775 + -0.5648 -295.48587061 + -0.5924 -295.48396025 + =========== =================== + +* Number of unique alpha determinants 1137 +* Number of unique beta determinants 1137 + +.. >>>>> [ RES MEM : 1.285110 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.280649 s ] [ CPU TIME: 2185.075321 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1328323036432266E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.0923127619 0.021908 0.167E-01 + 1 -295.1618449892 0.016788 0.364E-03 + 2 -295.1633103564 0.016365 0.284E-04 + 3 -295.1634192104 0.016196 0.262E-05 + 4 -295.1634302061 0.016159 0.273E-06 + 5 -295.1634313504 0.016152 0.300E-07 + 6 -295.1634314801 0.016150 0.337E-08 + 7 -295.1634314941 0.016150 0.329E-09 + 8 -295.1634314955 0.016150 0.360E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.290649 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.348885 s ] [ CPU TIME: 2193.796519 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.290649 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.349159 s ] [ CPU TIME: 2193.838052 s ] <<<<< .. + +* Energy of state 1 -295.1634314954773 +* S^2 of state 1 0.1615007346778138E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.290680 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.683359 s ] [ CPU TIME: 2234.455237 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.290680 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.687512 s ] [ CPU TIME: 2234.986543 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.1634314954773 + +.. >>>>> [ RES MEM : 1.290688 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.689956 s ] [ CPU TIME: 2235.299849 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + +.. >>>>> [ RES MEM : 1.290688 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.692625 s ] [ CPU TIME: 2235.639009 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1067101076245308 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.423533 0.782E-03 1.451068 0.339E-02 0.051478 0.143E-03 4.4189 + 43 -295.423929 0.897E-04 1.453690 0.651E-03 0.051536 0.154E-04 5.6100 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.154440261153013E-002 + ------- + +.. >>>>> [ RES MEM : 1.409954 GB ] [ VIRT MEM : 12.844456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.706666 s ] [ CPU TIME: 3002.052701 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.409954 GB ] [ VIRT MEM : 12.844456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.709730 s ] [ CPU TIME: 3002.451237 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7710487447417418 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.16343150 +# PT2 -0.26054688 0.00008219 +# rPT2 -0.24777545 0.00007817 +# +# E+PT2 -295.42397838 0.00008219 +# E+rPT2 -295.41120694 0.00007817 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.615007346778138E-002 + E = -295.163431495477 + Variance = 1.45397983383610 +/- 6.846186860178986E-004 + PT norm = 0.227033923922241 +/- 2.721331568490944E-005 + PT2 = -0.260546882974691 +/- 8.219432838026348E-005 + rPT2 = -0.247775445647010 +/- 7.816534249636281E-005 + E+PT2 = -295.423978378452 +/- 8.219432838026348E-005 + E+rPT2 = -295.411206941124 +/- 7.816534249636281E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.48001305661 + Vee = 312.622801459470 + Vecp = 0.000000000000000E+000 + T = 294.836105718644 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2980 -295.51416660 + -0.3545 -295.50479058 + -0.4064 -295.50359530 + -0.4540 -295.50098849 + -0.4938 -295.49854546 + -0.5297 -295.49561644 + -0.5648 -295.49183055 + =========== =================== + +* Number of unique alpha determinants 1987 +* Number of unique beta determinants 1987 + +.. >>>>> [ RES MEM : 1.410786 GB ] [ VIRT MEM : 12.844456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.379370 s ] [ CPU TIME: 3063.196740 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2491645514965057E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.1634314955 0.016150 0.151E-01 + 1 -295.2270900420 0.012813 0.354E-03 + 2 -295.2285139321 0.013076 0.220E-04 + 3 -295.2286023543 0.013046 0.199E-05 + 4 -295.2286105361 0.013031 0.212E-06 + 5 -295.2286114398 0.013028 0.228E-07 + 6 -295.2286115338 0.013028 0.276E-08 + 7 -295.2286115450 0.013028 0.332E-09 + 8 -295.2286115464 0.013028 0.430E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.420155 GB ] [ VIRT MEM : 12.854244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.487804 s ] [ CPU TIME: 3077.071162 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.417179 GB ] [ VIRT MEM : 12.849350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.488650 s ] [ CPU TIME: 3077.182358 s ] <<<<< .. + +* Energy of state 1 -295.2286115464395 +* S^2 of state 1 0.1302820528153177E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.417503 GB ] [ VIRT MEM : 12.849350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.824348 s ] [ CPU TIME: 3116.208353 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.417503 GB ] [ VIRT MEM : 12.849350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.828383 s ] [ CPU TIME: 3116.723682 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -295.2286115464395 + +.. >>>>> [ RES MEM : 1.416653 GB ] [ VIRT MEM : 12.845440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.832605 s ] [ CPU TIME: 3117.263980 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.413074 GB ] [ VIRT MEM : 12.841530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.834251 s ] [ CPU TIME: 3117.475951 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10615 +* Number of fragmented tasks 375 +* Number of threads for PT2 128 +* Memory (Gb) 0.2049913734197616 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.439441 0.687E-03 1.287779 0.709E-02 0.038199 0.716E-04 4.7961 + 27 -295.439829 0.261E-03 1.287588 0.223E-02 0.038299 0.354E-04 5.9987 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.832090758264802E-002 + ------- + +.. >>>>> [ RES MEM : 1.665871 GB ] [ VIRT MEM : 13.091064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.448361 s ] [ CPU TIME: 3960.728579 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.665871 GB ] [ VIRT MEM : 13.091064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.449599 s ] [ CPU TIME: 3960.889342 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8154316969781790 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.22861155 +# PT2 -0.21142779 0.00021154 +# rPT2 -0.20362471 0.00020373 +# +# E+PT2 -295.44003934 0.00021154 +# E+rPT2 -295.43223625 0.00020373 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.302820528153177E-002 + E = -295.228611546440 + Variance = 1.28968401008775 +/- 1.762434109647919E-003 + PT norm = 0.195757266998311 +/- 7.560005246812770E-005 + PT2 = -0.211427790338534 +/- 2.115355106229605E-004 + rPT2 = -0.203624706768899 +/- 2.037284514625097E-004 + E+PT2 = -295.440039336778 +/- 2.115355106229605E-004 + E+rPT2 = -295.432236253208 +/- 2.037284514625097E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.62137087236 + Vee = 312.610535946447 + Vecp = 0.000000000000000E+000 + T = 294.924548996452 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2478 -295.52922415 + -0.2980 -295.52199929 + -0.3545 -295.51365808 + -0.4064 -295.51050555 + -0.4540 -295.50735223 + -0.4938 -295.50467444 + -0.5297 -295.50183405 + =========== =================== + +* Number of unique alpha determinants 3929 +* Number of unique beta determinants 3929 + +.. >>>>> [ RES MEM : 1.668396 GB ] [ VIRT MEM : 13.087154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.527630 s ] [ CPU TIME: 3970.825113 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4945314675569534E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.2286115464 0.013028 0.116E-01 + 1 -295.2803435269 0.009021 0.287E-03 + 2 -295.2815211699 0.009226 0.254E-04 + 3 -295.2816026709 0.009234 0.175E-05 + 4 -295.2816107933 0.009238 0.220E-06 + 5 -295.2816117937 0.009243 0.279E-07 + 6 -295.2816119135 0.009244 0.387E-08 + 7 -295.2816119298 0.009244 0.533E-09 + 8 -295.2816119321 0.009244 0.650E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.684193 GB ] [ VIRT MEM : 13.113541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.740861 s ] [ CPU TIME: 3998.102243 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.675064 GB ] [ VIRT MEM : 13.097900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.742719 s ] [ CPU TIME: 3998.344092 s ] <<<<< .. + +* Energy of state 1 -295.2816119321320 +* S^2 of state 1 0.9243930010889091E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.675068 GB ] [ VIRT MEM : 13.097900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.041568 s ] [ CPU TIME: 4031.144877 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.675068 GB ] [ VIRT MEM : 13.097900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.047653 s ] [ CPU TIME: 4031.924921 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -295.2816119321320 + +.. >>>>> [ RES MEM : 1.676846 GB ] [ VIRT MEM : 13.097900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.052905 s ] [ CPU TIME: 4032.600728 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.673355 GB ] [ VIRT MEM : 13.093990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.054698 s ] [ CPU TIME: 4032.831105 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21124 +* Number of fragmented tasks 322 +* Number of threads for PT2 128 +* Memory (Gb) 0.4014867529273033 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.455101 0.208E-02 1.158241 0.175E-01 0.028576 0.257E-03 6.2130 + 24 -295.455251 0.347E-03 1.157902 0.240E-02 0.028608 0.564E-04 7.6915 + 30 -295.455321 0.244E-03 1.158805 0.171E-02 0.028611 0.386E-04 8.8621 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.862479872109396E-002 + ------- + +.. >>>>> [ RES MEM : 2.104172 GB ] [ VIRT MEM : 13.518375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.898819 s ] [ CPU TIME: 5289.299941 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.104172 GB ] [ VIRT MEM : 13.518375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.900736 s ] [ CPU TIME: 5289.548615 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8493675018828645 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.28161193 +# PT2 -0.17378074 0.00023704 +# rPT2 -0.16894473 0.00023045 +# +# E+PT2 -295.45539267 0.00023704 +# E+rPT2 -295.45055666 0.00023045 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 9.243930010889091E-003 + E = -295.281611932132 + Variance = 1.15904523486918 +/- 1.559180030813842E-003 + PT norm = 0.169188648322203 +/- 1.160028875375010E-004 + PT2 = -0.173780738001302 +/- 2.370443841242930E-004 + rPT2 = -0.168944729134827 +/- 2.304478605017245E-004 + E+PT2 = -295.455392670133 +/- 2.370443841242930E-004 + E+rPT2 = -295.450556661267 +/- 2.304478605017245E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.65392100065 + Vee = 312.557364029590 + Vecp = 0.000000000000000E+000 + T = 294.957270655906 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2036 -295.53980517 + -0.2478 -295.53434089 + -0.2980 -295.52799541 + -0.3545 -295.52062102 + -0.4064 -295.51682576 + -0.4540 -295.51344143 + -0.4938 -295.51064633 + =========== =================== + +* Number of unique alpha determinants 7526 +* Number of unique beta determinants 7526 + +.. >>>>> [ RES MEM : 2.107063 GB ] [ VIRT MEM : 13.518375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.589471 s ] [ CPU TIME: 5349.941215 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9702008590102196E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.2816119321 0.009244 0.807E-02 + 1 -295.3195786472 0.006117 0.257E-03 + 2 -295.3205128347 0.006364 0.420E-04 + 3 -295.3205933341 0.006381 0.560E-05 + 4 -295.3206061084 0.006397 0.314E-06 + 5 -295.3206075980 0.006405 0.423E-07 + 6 -295.3206077985 0.006408 0.700E-08 + 7 -295.3206078321 0.006408 0.130E-08 + 8 -295.3206078380 0.006408 0.211E-09 + 9 -295.3206078389 0.006408 0.309E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.140556 GB ] [ VIRT MEM : 13.572098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.240925 s ] [ CPU TIME: 5433.299340 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.120472 GB ] [ VIRT MEM : 13.539864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.244210 s ] [ CPU TIME: 5433.724810 s ] <<<<< .. + +* Energy of state 1 -295.3206078388871 +* S^2 of state 1 0.6407553333113311E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.100666 GB ] [ VIRT MEM : 13.519257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.844973 s ] [ CPU TIME: 5501.377646 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.100666 GB ] [ VIRT MEM : 13.519257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.855364 s ] [ CPU TIME: 5502.708190 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -295.3206078388871 + +.. >>>>> [ RES MEM : 2.101582 GB ] [ VIRT MEM : 13.519257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.864086 s ] [ CPU TIME: 5503.824592 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.101582 GB ] [ VIRT MEM : 13.519257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.865466 s ] [ CPU TIME: 5504.003608 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47321 +* Number of fragmented tasks 5362 +* Number of threads for PT2 128 +* Memory (Gb) 0.7944775119423866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.467519 0.231E-02 1.053207 0.213E-01 0.022147 0.275E-03 7.6732 + 18 -295.467062 0.495E-03 1.051124 0.365E-02 0.022054 0.765E-04 8.7507 + 21 -295.467013 0.421E-03 1.051136 0.326E-02 0.022041 0.660E-04 9.8086 + 25 -295.466983 0.363E-03 1.050863 0.280E-02 0.022039 0.575E-04 11.0992 + 28 -295.467359 0.361E-03 1.053757 0.300E-02 0.022090 0.507E-04 12.2231 + 31 -295.467422 0.312E-03 1.054172 0.271E-02 0.022100 0.423E-04 13.4765 + 36 -295.467898 0.307E-03 1.058924 0.276E-02 0.022148 0.390E-04 14.6933 + 42 -295.467996 0.259E-03 1.059711 0.247E-02 0.022161 0.315E-04 15.8055 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.216456818648254E-002 + ------- + +.. >>>>> [ RES MEM : 2.783867 GB ] [ VIRT MEM : 14.188091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.482215 s ] [ CPU TIME: 7622.624552 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.783867 GB ] [ VIRT MEM : 14.188091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.483725 s ] [ CPU TIME: 7622.820119 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8730184229264497 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.32060784 +# PT2 -0.14742918 0.00023028 +# rPT2 -0.14423233 0.00022529 +# +# E+PT2 -295.46803702 0.00023028 +# E+rPT2 -295.46484017 0.00022529 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.407553333113311E-003 + E = -295.320607838887 + Variance = 1.06014247508034 +/- 2.352935404962240E-003 + PT norm = 0.148877695396196 +/- 9.059385559890475E-005 + PT2 = -0.147429181229032 +/- 2.302835514562694E-004 + rPT2 = -0.144232333831137 +/- 2.252900938102725E-004 + E+PT2 = -295.468037020116 +/- 2.302835514562694E-004 + E+rPT2 = -295.464840172718 +/- 2.252900938102725E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.70133761856 + Vee = 312.538676264042 + Vecp = 0.000000000000000E+000 + T = 294.984379132616 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1689 -295.54820498 + -0.2036 -295.54354786 + -0.2478 -295.53840455 + -0.2980 -295.53262657 + -0.3545 -295.52598112 + -0.4064 -295.52203627 + -0.4540 -295.51862074 + =========== =================== + +* Number of unique alpha determinants 14452 +* Number of unique beta determinants 14452 + +.. >>>>> [ RES MEM : 2.789429 GB ] [ VIRT MEM : 14.188091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.820979 s ] [ CPU TIME: 7665.825361 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1907472498714924 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3206078389 0.006408 0.537E-02 + 1 -295.3484570171 0.004308 0.246E-03 + 2 -295.3492087847 0.004388 0.442E-04 + 3 -295.3493020495 0.004395 0.258E-05 + 4 -295.3493133758 0.004391 0.334E-06 + 5 -295.3493149267 0.004392 0.444E-07 + 6 -295.3493151240 0.004393 0.673E-08 + 7 -295.3493151548 0.004394 0.119E-08 + 8 -295.3493151602 0.004394 0.223E-09 + 9 -295.3493151613 0.004394 0.386E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.884529 GB ] [ VIRT MEM : 14.295525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.424308 s ] [ CPU TIME: 7870.345190 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.844357 GB ] [ VIRT MEM : 14.231064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.430049 s ] [ CPU TIME: 7871.083109 s ] <<<<< .. + +* Energy of state 1 -295.3493151612703 +* S^2 of state 1 0.4394065341359891E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.804394 GB ] [ VIRT MEM : 14.186859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.361083 s ] [ CPU TIME: 7948.514253 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.807396 GB ] [ VIRT MEM : 14.186859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.376450 s ] [ CPU TIME: 7950.478906 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -295.3493151612703 + +.. >>>>> [ RES MEM : 2.820972 GB ] [ VIRT MEM : 14.200382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.395026 s ] [ CPU TIME: 7952.856810 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.820972 GB ] [ VIRT MEM : 14.200382 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.396551 s ] [ CPU TIME: 7953.053125 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 97132 +* Number of fragmented tasks 6553 +* Number of threads for PT2 128 +* Memory (Gb) 1.580459029972553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.478490 0.255E-02 0.978701 0.135E-01 0.018133 0.446E-03 7.0845 + 4 -295.478518 0.158E-02 0.982204 0.882E-02 0.018088 0.280E-03 8.7213 + 5 -295.479058 0.138E-02 0.985697 0.900E-02 0.018170 0.227E-03 9.9436 + 6 -295.478907 0.118E-02 0.984265 0.759E-02 0.018145 0.202E-03 11.8244 + 8 -295.478722 0.917E-03 0.983699 0.672E-02 0.018111 0.148E-03 13.8398 + 9 -295.478900 0.745E-03 0.984473 0.563E-02 0.018144 0.121E-03 15.7222 + 11 -295.478555 0.633E-03 0.983070 0.456E-02 0.018082 0.106E-03 16.7256 + 14 -295.478181 0.595E-03 0.980583 0.446E-02 0.018025 0.955E-04 18.5356 + 16 -295.478126 0.603E-03 0.979199 0.476E-02 0.018028 0.945E-04 19.5672 + 18 -295.478344 0.609E-03 0.980667 0.460E-02 0.018064 0.964E-04 20.7791 + 19 -295.478502 0.575E-03 0.982404 0.460E-02 0.018077 0.860E-04 21.8580 + 21 -295.478788 0.555E-03 0.984280 0.437E-02 0.018121 0.835E-04 22.9633 + 22 -295.478684 0.479E-03 0.983012 0.382E-02 0.018114 0.736E-04 24.0955 + 24 -295.478727 0.440E-03 0.983967 0.356E-02 0.018112 0.673E-04 25.4411 + 28 -295.478581 0.434E-03 0.982715 0.360E-02 0.018093 0.644E-04 27.2446 + 30 -295.478436 0.423E-03 0.981223 0.363E-02 0.018077 0.609E-04 29.0337 + 32 -295.478235 0.411E-03 0.979547 0.343E-02 0.018051 0.584E-04 30.1645 + 34 -295.478287 0.350E-03 0.980250 0.305E-02 0.018054 0.493E-04 31.4456 + 37 -295.478301 0.318E-03 0.980980 0.287E-02 0.018047 0.423E-04 32.8713 + 40 -295.478267 0.302E-03 0.980504 0.279E-02 0.018045 0.385E-04 33.9561 + 42 -295.478359 0.302E-03 0.981026 0.272E-02 0.018060 0.390E-04 35.1821 + 43 -295.478413 0.300E-03 0.981373 0.268E-02 0.018068 0.390E-04 36.6610 + 48 -295.478267 0.248E-03 0.980257 0.221E-02 0.018048 0.324E-04 37.9457 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.805705332128312E-002 + ------- + +.. >>>>> [ RES MEM : 4.326176 GB ] [ VIRT MEM : 15.733971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.372614 s ] [ CPU TIME: 12923.224753 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.326176 GB ] [ VIRT MEM : 15.733971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.374730 s ] [ CPU TIME: 12923.499980 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8895080099049841 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.34931516 +# PT2 -0.12903057 0.00022328 +# rPT2 -0.12674198 0.00021932 +# +# E+PT2 -295.47834573 0.00022328 +# E+rPT2 -295.47605714 0.00021932 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.394065341359891E-003 + E = -295.349315161270 + Variance = 0.980901113108729 +/- 2.084746208071531E-003 + PT norm = 0.134376535605302 +/- 1.068650392514373E-004 + PT2 = -0.129030568347129 +/- 2.232832855207285E-004 + rPT2 = -0.126741981626848 +/- 2.193229591527261E-004 + E+PT2 = -295.478345729617 +/- 2.232832855207285E-004 + E+rPT2 = -295.476057142897 +/- 2.193229591527261E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.67639205208 + Vee = 312.477373886207 + Vecp = 0.000000000000000E+000 + T = 294.992028621580 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1442 -295.55733973 + -0.1689 -295.55216854 + -0.2036 -295.54718236 + -0.2478 -295.54205457 + -0.2980 -295.53656100 + -0.3545 -295.53039108 + -0.4064 -295.52643250 + =========== =================== + +* Number of unique alpha determinants 26237 +* Number of unique beta determinants 26238 + +.. >>>>> [ RES MEM : 4.270306 GB ] [ VIRT MEM : 15.675556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.174731 s ] [ CPU TIME: 13025.651004 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3673572801053524 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3493151613 0.004394 0.364E-02 + 1 -295.3704895472 0.003341 0.255E-03 + 2 -295.3710514320 0.003426 0.443E-04 + 3 -295.3711464769 0.003448 0.285E-05 + 4 -295.3711598961 0.003442 0.444E-06 + 5 -295.3711622453 0.003444 0.812E-07 + 6 -295.3711626689 0.003447 0.166E-07 + 7 -295.3711627567 0.003448 0.334E-08 + 8 -295.3711627730 0.003448 0.613E-09 + 9 -295.3711627758 0.003448 0.107E-09 + 10 -295.3711627763 0.003448 0.168E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.284454 GB ] [ VIRT MEM : 15.747005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.815813 s ] [ CPU TIME: 13876.393598 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.118446 GB ] [ VIRT MEM : 15.532150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.836886 s ] [ CPU TIME: 13879.113032 s ] <<<<< .. + +* Energy of state 1 -295.3711627762999 +* S^2 of state 1 0.3448060201791043E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.115749 GB ] [ VIRT MEM : 15.532150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.158364 s ] [ CPU TIME: 13949.651929 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.117348 GB ] [ VIRT MEM : 15.532150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.210045 s ] [ CPU TIME: 13956.266841 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -295.3711627762999 + +.. >>>>> [ RES MEM : 4.132175 GB ] [ VIRT MEM : 15.547718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.259778 s ] [ CPU TIME: 13962.633128 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.132198 GB ] [ VIRT MEM : 15.547718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.262378 s ] [ CPU TIME: 13962.966117 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 +* Number of tasks 190725 +* Number of fragmented tasks 7428 +* Number of threads for PT2 128 +* Memory (Gb) 3.152422031499445 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.487092 0.210E-02 0.911916 0.215E-01 0.015473 0.215E-03 16.5560 + 4 -295.486544 0.146E-02 0.907646 0.138E-01 0.015400 0.171E-03 20.3635 + 5 -295.485779 0.135E-02 0.899834 0.132E-01 0.015326 0.148E-03 23.7130 + 6 -295.484697 0.151E-02 0.891128 0.132E-01 0.015192 0.182E-03 27.1742 + 7 -295.484982 0.127E-02 0.896025 0.120E-01 0.015189 0.149E-03 29.4811 + 8 -295.485262 0.113E-02 0.896430 0.104E-01 0.015251 0.137E-03 32.3117 + 9 -295.485730 0.104E-02 0.901247 0.101E-01 0.015292 0.120E-03 35.2163 + 11 -295.486238 0.918E-03 0.907382 0.927E-02 0.015326 0.972E-04 38.0760 + 12 -295.486108 0.872E-03 0.905392 0.872E-02 0.015324 0.923E-04 40.0400 + 14 -295.485465 0.842E-03 0.899861 0.834E-02 0.015247 0.899E-04 41.9343 + 15 -295.485187 0.833E-03 0.896674 0.840E-02 0.015226 0.862E-04 44.4506 + 17 -295.485115 0.740E-03 0.896473 0.740E-02 0.015211 0.768E-04 45.4973 + 19 -295.485341 0.688E-03 0.898017 0.671E-02 0.015245 0.740E-04 49.2898 + 20 -295.485663 0.729E-03 0.900956 0.702E-02 0.015282 0.792E-04 50.8403 + 22 -295.485817 0.675E-03 0.902663 0.646E-02 0.015294 0.748E-04 52.3546 + 23 -295.485863 0.646E-03 0.902898 0.617E-02 0.015304 0.720E-04 54.1570 + 25 -295.486089 0.633E-03 0.905086 0.591E-02 0.015328 0.733E-04 57.0887 + 27 -295.486138 0.588E-03 0.905529 0.547E-02 0.015335 0.684E-04 58.9029 + 28 -295.486197 0.569E-03 0.906107 0.530E-02 0.015341 0.662E-04 60.7475 + 29 -295.486236 0.584E-03 0.906410 0.538E-02 0.015347 0.684E-04 62.5777 + 30 -295.486265 0.561E-03 0.906828 0.511E-02 0.015348 0.668E-04 64.7370 + 31 -295.486277 0.536E-03 0.906866 0.492E-02 0.015351 0.643E-04 65.7702 + 32 -295.486221 0.522E-03 0.906765 0.476E-02 0.015338 0.636E-04 68.8727 + 34 -295.486435 0.472E-03 0.908370 0.438E-02 0.015369 0.578E-04 70.3961 + 36 -295.486357 0.457E-03 0.907720 0.428E-02 0.015360 0.540E-04 71.7878 + 38 -295.486422 0.440E-03 0.908434 0.416E-02 0.015367 0.517E-04 72.9105 + 40 -295.486203 0.429E-03 0.906455 0.414E-02 0.015343 0.488E-04 74.4748 + 41 -295.486423 0.399E-03 0.907925 0.390E-02 0.015375 0.449E-04 75.8865 + 42 -295.486430 0.405E-03 0.907873 0.394E-02 0.015377 0.455E-04 77.3190 + 43 -295.486507 0.403E-03 0.908531 0.390E-02 0.015386 0.454E-04 78.8691 + 45 -295.486515 0.380E-03 0.908549 0.370E-02 0.015387 0.428E-04 80.0157 + 47 -295.486590 0.367E-03 0.909236 0.358E-02 0.015395 0.409E-04 81.8967 + 49 -295.486680 0.346E-03 0.909920 0.342E-02 0.015407 0.382E-04 83.2660 + 50 -295.486743 0.345E-03 0.910545 0.341E-02 0.015414 0.380E-04 84.3201 + 52 -295.486649 0.339E-03 0.909877 0.331E-02 0.015400 0.378E-04 86.5552 + 55 -295.486729 0.332E-03 0.910772 0.320E-02 0.015406 0.373E-04 88.7337 + 60 -295.486822 0.299E-03 0.911415 0.293E-02 0.015419 0.327E-04 89.9182 + 62 -295.486935 0.304E-03 0.912346 0.297E-02 0.015434 0.337E-04 91.3428 + 65 -295.487015 0.295E-03 0.913103 0.287E-02 0.015442 0.326E-04 92.6356 + 68 -295.486908 0.291E-03 0.912285 0.279E-02 0.015427 0.329E-04 94.7008 + 71 -295.487005 0.285E-03 0.913161 0.273E-02 0.015439 0.323E-04 95.8678 + 74 -295.487038 0.253E-03 0.913309 0.249E-02 0.015445 0.277E-04 97.4857 + 76 -295.486981 0.237E-03 0.912555 0.233E-02 0.015441 0.260E-04 98.5001 + 77 -295.486998 0.235E-03 0.912790 0.231E-02 0.015442 0.257E-04 99.6505 + 78 -295.486953 0.236E-03 0.912410 0.231E-02 0.015437 0.259E-04 101.1479 + 82 -295.486917 0.217E-03 0.912004 0.215E-02 0.015434 0.238E-04 102.3246 + 84 -295.486967 0.217E-03 0.912425 0.215E-02 0.015440 0.238E-04 103.3973 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.544039487463292E-002 + ------- + +.. >>>>> [ RES MEM : 3.853333 GB ] [ VIRT MEM : 15.208302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.596146 s ] [ CPU TIME: 27276.167412 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.853333 GB ] [ VIRT MEM : 15.208302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217.611327 s ] [ CPU TIME: 27278.110271 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9013655458245413 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.37116278 +# PT2 -0.11580380 0.00021677 +# rPT2 -0.11404293 0.00021347 +# +# E+PT2 -295.48696657 0.00021677 +# E+rPT2 -295.48520570 0.00021347 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.448060201791043E-003 + E = -295.371162776300 + Variance = 0.912424797470832 +/- 2.147406460072170E-003 + PT norm = 0.124259385458938 +/- 9.580703069511359E-005 + PT2 = -0.115803796160908 +/- 2.167680680440851E-004 + rPT2 = -0.114042928315064 +/- 2.134719764332868E-004 + E+PT2 = -295.486966572461 +/- 2.167680680440851E-004 + E+rPT2 = -295.485205704615 +/- 2.134719764332868E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.64296184496 + Vee = 312.412820626349 + Vecp = 0.000000000000000E+000 + T = 295.001304059294 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1267 -295.56736370 + -0.1442 -295.56168465 + -0.1689 -295.55609513 + -0.2036 -295.55075032 + -0.2478 -295.54549913 + -0.2980 -295.54011668 + -0.3545 -295.53424094 + =========== =================== + +* Number of unique alpha determinants 45815 +* Number of unique beta determinants 45820 + +.. >>>>> [ RES MEM : 3.847973 GB ] [ VIRT MEM : 15.202141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 219.257819 s ] [ CPU TIME: 27488.496850 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6996340937912464 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3711627763 0.003448 0.273E-02 + 1 -295.3886425925 0.002986 0.254E-03 + 2 -295.3891039746 0.003095 0.359E-04 + 3 -295.3891918404 0.003145 0.346E-05 + 4 -295.3892083719 0.003158 0.572E-06 + 5 -295.3892118911 0.003168 0.136E-06 + 6 -295.3892126653 0.003172 0.317E-07 + 7 -295.3892128425 0.003173 0.654E-08 + 8 -295.3892128761 0.003173 0.123E-08 + 9 -295.3892128823 0.003173 0.228E-09 + 10 -295.3892128834 0.003173 0.406E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.138412 GB ] [ VIRT MEM : 15.593624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.599539 s ] [ CPU TIME: 29453.316028 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.806347 GB ] [ VIRT MEM : 15.163925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234.633858 s ] [ CPU TIME: 29457.710526 s ] <<<<< .. + +* Energy of state 1 -295.3892128834018 +* S^2 of state 1 0.3172807691455171E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.739864 GB ] [ VIRT MEM : 15.105911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 236.913523 s ] [ CPU TIME: 29559.594156 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.700161 GB ] [ VIRT MEM : 15.062927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.025698 s ] [ CPU TIME: 29573.953639 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -295.3892128834018 + +.. >>>>> [ RES MEM : 3.734165 GB ] [ VIRT MEM : 15.096130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.162664 s ] [ CPU TIME: 29591.483688 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.734398 GB ] [ VIRT MEM : 15.096130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.167739 s ] [ CPU TIME: 29592.135078 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* Number of tasks 370272 +* Number of fragmented tasks 8129 +* Number of threads for PT2 128 +* Memory (Gb) 6.296348000019789 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.491676 0.255E-02 0.821858 0.209E-01 0.013304 0.340E-03 40.4605 + 4 -295.491609 0.189E-02 0.820689 0.156E-01 0.013304 0.249E-03 48.7960 + 5 -295.492046 0.151E-02 0.823948 0.121E-01 0.013367 0.205E-03 56.3500 + 6 -295.492753 0.145E-02 0.831978 0.135E-01 0.013419 0.173E-03 63.5737 + 7 -295.492744 0.115E-02 0.831514 0.110E-01 0.013425 0.131E-03 69.9323 + 8 -295.493041 0.103E-02 0.834820 0.100E-01 0.013453 0.116E-03 75.9294 + 9 -295.493653 0.111E-02 0.841684 0.113E-01 0.013508 0.117E-03 82.2748 + 10 -295.493845 0.101E-02 0.843002 0.101E-01 0.013537 0.112E-03 83.4828 + 11 -295.493892 0.914E-03 0.843194 0.912E-02 0.013546 0.101E-03 85.2978 + 12 -295.493241 0.975E-03 0.837918 0.958E-02 0.013460 0.109E-03 88.6953 + 13 -295.493493 0.939E-03 0.840489 0.922E-02 0.013481 0.102E-03 91.1229 + 14 -295.493385 0.880E-03 0.839003 0.865E-02 0.013477 0.963E-04 95.0216 + 15 -295.493564 0.879E-03 0.840396 0.836E-02 0.013499 0.101E-03 99.7391 + 18 -295.493647 0.730E-03 0.840701 0.680E-02 0.013515 0.857E-04 102.9418 + 19 -295.493565 0.695E-03 0.840338 0.644E-02 0.013501 0.822E-04 107.7566 + 20 -295.493684 0.660E-03 0.841866 0.629E-02 0.013509 0.752E-04 112.6982 + 22 -295.493784 0.603E-03 0.842251 0.573E-02 0.013529 0.695E-04 115.1932 + 23 -295.493753 0.577E-03 0.842379 0.544E-02 0.013519 0.672E-04 116.5888 + 24 -295.493791 0.553E-03 0.843030 0.524E-02 0.013519 0.643E-04 119.0555 + 25 -295.493644 0.551E-03 0.841559 0.524E-02 0.013504 0.635E-04 120.6174 + 26 -295.493501 0.555E-03 0.840115 0.540E-02 0.013489 0.617E-04 122.1363 + 27 -295.493394 0.545E-03 0.838927 0.533E-02 0.013479 0.601E-04 126.5962 + 28 -295.493450 0.528E-03 0.839740 0.520E-02 0.013482 0.580E-04 130.8295 + 29 -295.493589 0.528E-03 0.841251 0.524E-02 0.013495 0.574E-04 134.2177 + 30 -295.493618 0.510E-03 0.841586 0.497E-02 0.013498 0.567E-04 137.7275 + 31 -295.493731 0.506E-03 0.842831 0.497E-02 0.013508 0.558E-04 139.3097 + 32 -295.493751 0.481E-03 0.842961 0.469E-02 0.013511 0.542E-04 141.9621 + 33 -295.493714 0.468E-03 0.842678 0.455E-02 0.013506 0.527E-04 144.3377 + 34 -295.493691 0.454E-03 0.842298 0.443E-02 0.013505 0.511E-04 147.2813 + 35 -295.493743 0.455E-03 0.843636 0.446E-02 0.013500 0.509E-04 148.8911 + 36 -295.493769 0.443E-03 0.843925 0.435E-02 0.013502 0.495E-04 150.7817 + 38 -295.493517 0.441E-03 0.841702 0.427E-02 0.013472 0.504E-04 152.7088 + 39 -295.493589 0.431E-03 0.842278 0.417E-02 0.013481 0.486E-04 153.8397 + 40 -295.493504 0.428E-03 0.841707 0.410E-02 0.013469 0.489E-04 157.5445 + 42 -295.493662 0.429E-03 0.842893 0.408E-02 0.013491 0.490E-04 161.1020 + 43 -295.493657 0.419E-03 0.842887 0.399E-02 0.013489 0.479E-04 163.5947 + 44 -295.493492 0.422E-03 0.841293 0.408E-02 0.013471 0.473E-04 164.8400 + 45 -295.493513 0.413E-03 0.841421 0.399E-02 0.013475 0.464E-04 165.8862 + 47 -295.493591 0.382E-03 0.842548 0.373E-02 0.013477 0.426E-04 168.7094 + 48 -295.493556 0.375E-03 0.842116 0.367E-02 0.013474 0.418E-04 170.5660 + 50 -295.493697 0.385E-03 0.843596 0.373E-02 0.013488 0.433E-04 173.0472 + 51 -295.493733 0.379E-03 0.843933 0.368E-02 0.013492 0.426E-04 174.4316 + 52 -295.493662 0.379E-03 0.843252 0.367E-02 0.013485 0.425E-04 175.4879 + 54 -295.493798 0.365E-03 0.844448 0.351E-02 0.013501 0.416E-04 177.9123 + 55 -295.493786 0.359E-03 0.844442 0.345E-02 0.013498 0.409E-04 180.2856 + 56 -295.493888 0.350E-03 0.845363 0.336E-02 0.013511 0.399E-04 181.3640 + 61 -295.493935 0.326E-03 0.845957 0.317E-02 0.013514 0.371E-04 183.1342 + 63 -295.494010 0.320E-03 0.846831 0.313E-02 0.013520 0.364E-04 185.5711 + 64 -295.494004 0.315E-03 0.846768 0.308E-02 0.013519 0.358E-04 187.2445 + 68 -295.493974 0.312E-03 0.846623 0.308E-02 0.013514 0.349E-04 188.4639 + 69 -295.493974 0.307E-03 0.846463 0.304E-02 0.013516 0.345E-04 189.7718 + 71 -295.493984 0.302E-03 0.846784 0.300E-02 0.013514 0.339E-04 191.4729 + 73 -295.494047 0.286E-03 0.847191 0.290E-02 0.013523 0.314E-04 192.4942 + 74 -295.494066 0.283E-03 0.847444 0.287E-02 0.013525 0.310E-04 193.8831 + 76 -295.494067 0.275E-03 0.847291 0.280E-02 0.013527 0.302E-04 195.9871 + 78 -295.493964 0.276E-03 0.846146 0.277E-02 0.013518 0.306E-04 198.7484 + 80 -295.493968 0.273E-03 0.846191 0.274E-02 0.013518 0.302E-04 200.0610 + 82 -295.494065 0.279E-03 0.847251 0.282E-02 0.013527 0.305E-04 202.0388 + 84 -295.494012 0.266E-03 0.846882 0.272E-02 0.013519 0.286E-04 203.4839 + 85 -295.494016 0.263E-03 0.846831 0.269E-02 0.013520 0.283E-04 204.6421 + 86 -295.494016 0.260E-03 0.846873 0.266E-02 0.013520 0.279E-04 206.1638 + 89 -295.494135 0.261E-03 0.848116 0.269E-02 0.013531 0.278E-04 208.4064 + 91 -295.494148 0.257E-03 0.848207 0.264E-02 0.013534 0.276E-04 210.2624 + 92 -295.494147 0.254E-03 0.848163 0.261E-02 0.013534 0.273E-04 211.2686 + 94 -295.494177 0.255E-03 0.848448 0.263E-02 0.013537 0.271E-04 212.5090 + 95 -295.494284 0.242E-03 0.849583 0.255E-02 0.013548 0.252E-04 213.7485 + 97 -295.494287 0.238E-03 0.849630 0.251E-02 0.013548 0.247E-04 216.0468 + 101 -295.494305 0.234E-03 0.849812 0.248E-02 0.013550 0.243E-04 217.5383 + 103 -295.494303 0.229E-03 0.849880 0.242E-02 0.013548 0.241E-04 218.5701 + 104 -295.494270 0.229E-03 0.849585 0.242E-02 0.013544 0.242E-04 220.1966 + 105 -295.494258 0.228E-03 0.849446 0.240E-02 0.013543 0.240E-04 221.4057 + 109 -295.494181 0.219E-03 0.848611 0.234E-02 0.013536 0.226E-04 223.0358 + 110 -295.494151 0.219E-03 0.848358 0.233E-02 0.013532 0.227E-04 224.0485 + 111 -295.494194 0.221E-03 0.848865 0.236E-02 0.013536 0.227E-04 227.2603 + 115 -295.494322 0.217E-03 0.850089 0.234E-02 0.013550 0.220E-04 230.3229 + 121 -295.494219 0.211E-03 0.849070 0.226E-02 0.013539 0.216E-04 231.3247 + 123 -295.494266 0.211E-03 0.849438 0.227E-02 0.013545 0.213E-04 233.4523 + 124 -295.494244 0.211E-03 0.849239 0.226E-02 0.013542 0.213E-04 235.1844 + 125 -295.494255 0.209E-03 0.849263 0.224E-02 0.013545 0.212E-04 236.5087 + 126 -295.494256 0.208E-03 0.849292 0.223E-02 0.013544 0.210E-04 237.9660 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.354447702996458E-002 + ------- + +.. >>>>> [ RES MEM : 3.981781 GB ] [ VIRT MEM : 15.342144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.830556 s ] [ CPU TIME: 60111.980816 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.981781 GB ] [ VIRT MEM : 15.342144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.837130 s ] [ CPU TIME: 60112.824112 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9109522423636599 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38921288 +# PT2 -0.10504328 0.00020769 +# rPT2 -0.10363954 0.00020492 +# +# E+PT2 -295.49425617 0.00020769 +# E+rPT2 -295.49285242 0.00020492 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.172807691455171E-003 + E = -295.389212883402 + Variance = 0.849291689022775 +/- 2.226323798059056E-003 + PT norm = 0.116380741662719 +/- 9.037154264245119E-005 + PT2 = -0.105043284115532 +/- 2.076905686739499E-004 + rPT2 = -0.103639540736629 +/- 2.049151007980971E-004 + E+PT2 = -295.494256167517 +/- 2.076905686739499E-004 + E+rPT2 = -295.492852424138 +/- 2.049151007980971E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.63817451819 + Vee = 312.370039256746 + Vecp = 0.000000000000000E+000 + T = 295.021247995023 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1140 -295.56902977 + -0.1267 -295.56814224 + -0.1442 -295.56405606 + -0.1689 -295.55894752 + -0.2036 -295.55366455 + -0.2478 -295.54843454 + -0.2980 -295.54317281 + =========== =================== + +* Number of unique alpha determinants 75822 +* Number of unique beta determinants 75823 + +.. >>>>> [ RES MEM : 4.002541 GB ] [ VIRT MEM : 15.348907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 480.569371 s ] [ CPU TIME: 60590.546641 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.316102236509323 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3892128834 0.003173 0.227E-02 + 1 -295.4048808704 0.003073 0.242E-03 + 2 -295.4052880348 0.003197 0.271E-04 + 3 -295.4053679407 0.003259 0.307E-05 + 4 -295.4053847443 0.003277 0.597E-06 + 5 -295.4053885188 0.003287 0.138E-06 + 6 -295.4053893022 0.003292 0.299E-07 + 7 -295.4053894705 0.003294 0.634E-08 + 8 -295.4053895046 0.003294 0.138E-08 + 9 -295.4053895119 0.003294 0.299E-09 + 10 -295.4053895135 0.003295 0.617E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.069820 GB ] [ VIRT MEM : 15.623589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 516.017208 s ] [ CPU TIME: 65120.905304 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.405724 GB ] [ VIRT MEM : 14.764202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 516.089879 s ] [ CPU TIME: 65130.207507 s ] <<<<< .. + +* Energy of state 1 -295.4053895134534 +* S^2 of state 1 0.3294538203308588E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.346767 GB ] [ VIRT MEM : 14.716640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 520.252832 s ] [ CPU TIME: 65247.979433 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.178017 GB ] [ VIRT MEM : 14.529690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 520.507097 s ] [ CPU TIME: 65280.528690 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -295.4053895134534 + +.. >>>>> [ RES MEM : 3.208454 GB ] [ VIRT MEM : 14.565220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 520.672735 s ] [ CPU TIME: 65301.727999 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.208454 GB ] [ VIRT MEM : 14.565220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 520.681371 s ] [ CPU TIME: 65302.831117 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 +* Number of tasks 736708 +* Number of fragmented tasks 8672 +* Number of threads for PT2 128 +* Memory (Gb) 12.58426646187901 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.499728 0.321E-02 0.776392 0.281E-01 0.011866 0.388E-03 95.5489 + 4 -295.499395 0.216E-02 0.773797 0.194E-01 0.011830 0.252E-03 119.6879 + 5 -295.498528 0.192E-02 0.765403 0.173E-01 0.011742 0.225E-03 136.7793 + 6 -295.499184 0.163E-02 0.772553 0.155E-01 0.011802 0.180E-03 154.0785 + 7 -295.499286 0.136E-02 0.773845 0.131E-01 0.011814 0.148E-03 169.9493 + 8 -295.499107 0.119E-02 0.771255 0.115E-01 0.011807 0.128E-03 185.6469 + 9 -295.499193 0.105E-02 0.771637 0.101E-01 0.011826 0.115E-03 200.3515 + 10 -295.499145 0.937E-03 0.770741 0.915E-02 0.011830 0.103E-03 203.6188 + 11 -295.499624 0.102E-02 0.776451 0.101E-01 0.011870 0.111E-03 210.8165 + 12 -295.499771 0.941E-03 0.777347 0.931E-02 0.011890 0.104E-03 219.0447 + 13 -295.499876 0.856E-03 0.778419 0.853E-02 0.011899 0.929E-04 224.2962 + 14 -295.499780 0.782E-03 0.777443 0.786E-02 0.011887 0.841E-04 241.1651 + 16 -295.500031 0.722E-03 0.780747 0.743E-02 0.011905 0.743E-04 243.5499 + 17 -295.500136 0.686E-03 0.781586 0.702E-02 0.011917 0.707E-04 248.0721 + 18 -295.499989 0.663E-03 0.780360 0.673E-02 0.011900 0.688E-04 256.1046 + 19 -295.500365 0.719E-03 0.783297 0.701E-02 0.011951 0.783E-04 268.3787 + 20 -295.500236 0.694E-03 0.782091 0.676E-02 0.011937 0.756E-04 280.8409 + 21 -295.499977 0.710E-03 0.779555 0.692E-02 0.011910 0.769E-04 284.0881 + 22 -295.499778 0.712E-03 0.777749 0.686E-02 0.011886 0.785E-04 288.5016 + 23 -295.499829 0.682E-03 0.777842 0.655E-02 0.011897 0.758E-04 292.0732 + 24 -295.499957 0.665E-03 0.779247 0.643E-02 0.011908 0.733E-04 303.5537 + 26 -295.499832 0.660E-03 0.778727 0.646E-02 0.011884 0.716E-04 305.6762 + 27 -295.499695 0.663E-03 0.777354 0.648E-02 0.011870 0.719E-04 316.8331 + 28 -295.499817 0.650E-03 0.778445 0.634E-02 0.011884 0.708E-04 326.4258 + 29 -295.500181 0.675E-03 0.782469 0.664E-02 0.011917 0.725E-04 335.6351 + 30 -295.500298 0.663E-03 0.782781 0.642E-02 0.011940 0.738E-04 344.6979 + 31 -295.500437 0.640E-03 0.784269 0.628E-02 0.011954 0.705E-04 347.9020 + 32 -295.500326 0.630E-03 0.782959 0.622E-02 0.011944 0.689E-04 357.6829 + 33 -295.500431 0.619E-03 0.783879 0.610E-02 0.011957 0.679E-04 361.6479 + 34 -295.500279 0.607E-03 0.782986 0.581E-02 0.011933 0.686E-04 373.3078 + 35 -295.500256 0.590E-03 0.782575 0.565E-02 0.011932 0.666E-04 375.2652 + 36 -295.500468 0.606E-03 0.784600 0.588E-02 0.011956 0.674E-04 379.3777 + 37 -295.500522 0.592E-03 0.784972 0.573E-02 0.011964 0.660E-04 382.7625 + 38 -295.500582 0.600E-03 0.785714 0.583E-02 0.011969 0.664E-04 389.8325 + 40 -295.500955 0.627E-03 0.789380 0.611E-02 0.012009 0.692E-04 393.1245 + 41 -295.500805 0.622E-03 0.787573 0.608E-02 0.011998 0.688E-04 398.7531 + 42 -295.500672 0.621E-03 0.786491 0.603E-02 0.011981 0.693E-04 404.4036 + 43 -295.500799 0.619E-03 0.787810 0.603E-02 0.011994 0.689E-04 412.1461 + 44 -295.500965 0.596E-03 0.788932 0.580E-02 0.012018 0.665E-04 416.1605 + 45 -295.500934 0.584E-03 0.788394 0.569E-02 0.012017 0.650E-04 418.6098 + 46 -295.500969 0.575E-03 0.788470 0.560E-02 0.012025 0.641E-04 420.1521 + 47 -295.500933 0.563E-03 0.788231 0.548E-02 0.012019 0.629E-04 426.0296 + 48 -295.501001 0.556E-03 0.788707 0.539E-02 0.012029 0.624E-04 431.2118 + 49 -295.500881 0.542E-03 0.787363 0.525E-02 0.012018 0.611E-04 434.5873 + 50 -295.500971 0.539E-03 0.788028 0.519E-02 0.012030 0.610E-04 438.5214 + 51 -295.500951 0.529E-03 0.787857 0.509E-02 0.012027 0.599E-04 441.7577 + 52 -295.500995 0.513E-03 0.788458 0.498E-02 0.012029 0.577E-04 445.7257 + 53 -295.500963 0.505E-03 0.788142 0.490E-02 0.012026 0.567E-04 448.1404 + 54 -295.500949 0.495E-03 0.788075 0.481E-02 0.012023 0.557E-04 451.7481 + 55 -295.500985 0.488E-03 0.788599 0.475E-02 0.012025 0.547E-04 455.3964 + 56 -295.501059 0.471E-03 0.789633 0.464E-02 0.012029 0.519E-04 456.7043 + 58 -295.501039 0.460E-03 0.789494 0.454E-02 0.012025 0.505E-04 460.8075 + 59 -295.500907 0.460E-03 0.787948 0.453E-02 0.012016 0.504E-04 463.9617 + 61 -295.500902 0.446E-03 0.787980 0.439E-02 0.012014 0.488E-04 467.5147 + 62 -295.501000 0.449E-03 0.788997 0.444E-02 0.012024 0.491E-04 468.9765 + 63 -295.501052 0.445E-03 0.789443 0.439E-02 0.012030 0.487E-04 473.2666 + 64 -295.501053 0.438E-03 0.789377 0.432E-02 0.012031 0.480E-04 474.3658 + 65 -295.501038 0.436E-03 0.789226 0.429E-02 0.012029 0.480E-04 476.2119 + 67 -295.501165 0.437E-03 0.790374 0.427E-02 0.012044 0.484E-04 478.8961 + 68 -295.501118 0.433E-03 0.789936 0.423E-02 0.012039 0.480E-04 482.3363 + 69 -295.501107 0.427E-03 0.789873 0.416E-02 0.012037 0.473E-04 485.9670 + 70 -295.501113 0.420E-03 0.789937 0.410E-02 0.012038 0.467E-04 487.3111 + 71 -295.501121 0.412E-03 0.790014 0.406E-02 0.012039 0.453E-04 489.5297 + 72 -295.501181 0.411E-03 0.790755 0.407E-02 0.012044 0.449E-04 490.5512 + 73 -295.501166 0.406E-03 0.790562 0.402E-02 0.012043 0.443E-04 492.3418 + 74 -295.501083 0.409E-03 0.789706 0.405E-02 0.012035 0.444E-04 497.3131 + 75 -295.501027 0.414E-03 0.789289 0.407E-02 0.012027 0.454E-04 499.4078 + 76 -295.500981 0.411E-03 0.788913 0.404E-02 0.012021 0.452E-04 500.6243 + 77 -295.500942 0.407E-03 0.788608 0.399E-02 0.012016 0.448E-04 505.6043 + 78 -295.501022 0.410E-03 0.789535 0.405E-02 0.012023 0.448E-04 509.0998 + 80 -295.500979 0.403E-03 0.789170 0.397E-02 0.012018 0.440E-04 514.6733 + 82 -295.500917 0.395E-03 0.788513 0.390E-02 0.012012 0.431E-04 519.7851 + 84 -295.500877 0.386E-03 0.788292 0.380E-02 0.012005 0.425E-04 524.9898 + 86 -295.500850 0.378E-03 0.788023 0.372E-02 0.012002 0.416E-04 529.6439 + 87 -295.500870 0.374E-03 0.788114 0.368E-02 0.012005 0.413E-04 533.6080 + 89 -295.500858 0.367E-03 0.788088 0.361E-02 0.012003 0.404E-04 536.3223 + 91 -295.500796 0.369E-03 0.787653 0.363E-02 0.011993 0.404E-04 542.4904 + 92 -295.500771 0.366E-03 0.787379 0.360E-02 0.011990 0.401E-04 544.9247 + 93 -295.500716 0.366E-03 0.786822 0.361E-02 0.011985 0.400E-04 546.7806 + 94 -295.500712 0.358E-03 0.786631 0.355E-02 0.011986 0.389E-04 548.8778 + 96 -295.500762 0.353E-03 0.787157 0.350E-02 0.011991 0.383E-04 552.4218 + 97 -295.500745 0.349E-03 0.787029 0.346E-02 0.011989 0.379E-04 556.0760 + 98 -295.500743 0.346E-03 0.786975 0.343E-02 0.011989 0.375E-04 557.1891 + 100 -295.500784 0.341E-03 0.787480 0.339E-02 0.011992 0.369E-04 560.2735 + 103 -295.500591 0.347E-03 0.785471 0.347E-02 0.011974 0.370E-04 564.5367 + 104 -295.500588 0.344E-03 0.785429 0.344E-02 0.011974 0.366E-04 571.1480 + 105 -295.500573 0.341E-03 0.785279 0.341E-02 0.011972 0.363E-04 572.6060 + 107 -295.500620 0.341E-03 0.785786 0.344E-02 0.011976 0.359E-04 574.0366 + 109 -295.500672 0.339E-03 0.786499 0.344E-02 0.011980 0.355E-04 581.2642 + 111 -295.500622 0.336E-03 0.785993 0.341E-02 0.011974 0.351E-04 582.5337 + 113 -295.500597 0.330E-03 0.785705 0.335E-02 0.011972 0.345E-04 586.6991 + 114 -295.500626 0.328E-03 0.786069 0.334E-02 0.011974 0.342E-04 590.0371 + 115 -295.500673 0.336E-03 0.786543 0.344E-02 0.011979 0.347E-04 591.4334 + 117 -295.500675 0.330E-03 0.786495 0.338E-02 0.011980 0.341E-04 599.2657 + 122 -295.500650 0.319E-03 0.786376 0.327E-02 0.011976 0.330E-04 603.3772 + 123 -295.500660 0.317E-03 0.786479 0.324E-02 0.011977 0.327E-04 606.8582 + 124 -295.500646 0.309E-03 0.786271 0.317E-02 0.011977 0.319E-04 610.7059 + 125 -295.500648 0.307E-03 0.786262 0.314E-02 0.011977 0.317E-04 614.5179 + 126 -295.500651 0.304E-03 0.786285 0.312E-02 0.011978 0.314E-04 619.2930 + 128 -295.500662 0.300E-03 0.786417 0.308E-02 0.011979 0.310E-04 621.7087 + 129 -295.500673 0.298E-03 0.786506 0.305E-02 0.011980 0.308E-04 623.5825 + 131 -295.500675 0.293E-03 0.786430 0.301E-02 0.011981 0.303E-04 626.3205 + 134 -295.500743 0.294E-03 0.787365 0.302E-02 0.011985 0.305E-04 629.3432 + 135 -295.500743 0.292E-03 0.787398 0.299E-02 0.011984 0.303E-04 630.4866 + 136 -295.500729 0.290E-03 0.787278 0.297E-02 0.011982 0.301E-04 633.1162 + 137 -295.500739 0.288E-03 0.787401 0.296E-02 0.011983 0.299E-04 637.7168 + 138 -295.500696 0.290E-03 0.786972 0.296E-02 0.011979 0.300E-04 640.0677 + 139 -295.500729 0.289E-03 0.787231 0.295E-02 0.011983 0.301E-04 641.6687 + 141 -295.500765 0.287E-03 0.787652 0.293E-02 0.011986 0.297E-04 643.0057 + 142 -295.500765 0.276E-03 0.787726 0.285E-02 0.011985 0.282E-04 646.5560 + 143 -295.500730 0.276E-03 0.787388 0.285E-02 0.011981 0.282E-04 649.5088 + 144 -295.500764 0.276E-03 0.787766 0.286E-02 0.011984 0.282E-04 651.3641 + 146 -295.500762 0.272E-03 0.787716 0.282E-02 0.011984 0.278E-04 652.7294 + 147 -295.500744 0.271E-03 0.787550 0.281E-02 0.011982 0.277E-04 656.4740 + 148 -295.500743 0.269E-03 0.787486 0.279E-02 0.011983 0.275E-04 659.1238 + 149 -295.500723 0.268E-03 0.787282 0.278E-02 0.011981 0.274E-04 662.3676 + 151 -295.500696 0.260E-03 0.786915 0.270E-02 0.011980 0.263E-04 664.0975 + 152 -295.500679 0.258E-03 0.786735 0.269E-02 0.011978 0.262E-04 672.3606 + 154 -295.500677 0.255E-03 0.786720 0.266E-02 0.011978 0.259E-04 673.8667 + 155 -295.500679 0.254E-03 0.786742 0.264E-02 0.011978 0.257E-04 676.8663 + 156 -295.500659 0.253E-03 0.786541 0.263E-02 0.011975 0.256E-04 678.9260 + 157 -295.500750 0.253E-03 0.787498 0.264E-02 0.011984 0.256E-04 680.2004 + 158 -295.500748 0.252E-03 0.787500 0.262E-02 0.011984 0.254E-04 682.6168 + 159 -295.500732 0.250E-03 0.787357 0.261E-02 0.011982 0.253E-04 684.8177 + 160 -295.500719 0.249E-03 0.787218 0.260E-02 0.011981 0.252E-04 687.2020 + 162 -295.500733 0.249E-03 0.787370 0.261E-02 0.011982 0.250E-04 689.1160 + 163 -295.500744 0.247E-03 0.787445 0.259E-02 0.011984 0.249E-04 692.2738 + 165 -295.500761 0.246E-03 0.787700 0.258E-02 0.011985 0.247E-04 696.4672 + 168 -295.500724 0.242E-03 0.787389 0.254E-02 0.011980 0.244E-04 700.5070 + 169 -295.500740 0.237E-03 0.787459 0.248E-02 0.011983 0.241E-04 703.5927 + 170 -295.500742 0.236E-03 0.787511 0.247E-02 0.011983 0.239E-04 704.9965 + 171 -295.500753 0.235E-03 0.787659 0.246E-02 0.011983 0.238E-04 708.6235 + 172 -295.500760 0.233E-03 0.787777 0.245E-02 0.011984 0.237E-04 712.1870 + 174 -295.500784 0.233E-03 0.788066 0.245E-02 0.011986 0.235E-04 715.3056 + 175 -295.500807 0.232E-03 0.788230 0.244E-02 0.011989 0.236E-04 718.7610 + 176 -295.500817 0.231E-03 0.788356 0.243E-02 0.011989 0.234E-04 719.7918 + 177 -295.500835 0.231E-03 0.788533 0.242E-02 0.011991 0.234E-04 721.6686 + 178 -295.500818 0.230E-03 0.788327 0.241E-02 0.011990 0.233E-04 723.6269 + 181 -295.500789 0.222E-03 0.787994 0.234E-02 0.011987 0.224E-04 726.4807 + 182 -295.500811 0.222E-03 0.788143 0.233E-02 0.011991 0.225E-04 729.8149 + 186 -295.500819 0.220E-03 0.788149 0.230E-02 0.011992 0.223E-04 736.2364 + 190 -295.500783 0.217E-03 0.787767 0.227E-02 0.011988 0.220E-04 739.9441 + 191 -295.500779 0.215E-03 0.787748 0.226E-02 0.011988 0.219E-04 741.3306 + 192 -295.500780 0.214E-03 0.787788 0.225E-02 0.011988 0.218E-04 743.1166 + 193 -295.500804 0.215E-03 0.788048 0.225E-02 0.011990 0.217E-04 746.0553 + 194 -295.500798 0.214E-03 0.788004 0.224E-02 0.011989 0.217E-04 747.9295 + 195 -295.500782 0.213E-03 0.787837 0.223E-02 0.011987 0.216E-04 749.9145 + 197 -295.500788 0.210E-03 0.787932 0.222E-02 0.011988 0.212E-04 751.6678 + 198 -295.500798 0.209E-03 0.787997 0.221E-02 0.011989 0.212E-04 754.1830 + 199 -295.500786 0.209E-03 0.787881 0.220E-02 0.011988 0.211E-04 755.5924 + 201 -295.500808 0.207E-03 0.788072 0.219E-02 0.011991 0.210E-04 757.6582 + 203 -295.500847 0.207E-03 0.788462 0.218E-02 0.011995 0.210E-04 760.3174 + 204 -295.500854 0.206E-03 0.788543 0.217E-02 0.011995 0.209E-04 765.9830 + 210 -295.500845 0.205E-03 0.788464 0.215E-02 0.011994 0.207E-04 767.6506 + 213 -295.500862 0.203E-03 0.788713 0.214E-02 0.011995 0.205E-04 770.3482 + 214 -295.500860 0.202E-03 0.788646 0.213E-02 0.011995 0.204E-04 771.5684 + 215 -295.500857 0.201E-03 0.788652 0.212E-02 0.011995 0.203E-04 775.0083 + 216 -295.500849 0.201E-03 0.788564 0.211E-02 0.011994 0.202E-04 776.9554 + 217 -295.500840 0.200E-03 0.788469 0.211E-02 0.011993 0.202E-04 778.6166 + 218 -295.500853 0.199E-03 0.788613 0.210E-02 0.011994 0.201E-04 781.3028 + 220 -295.500901 0.202E-03 0.789075 0.212E-02 0.011999 0.205E-04 783.4624 + 221 -295.500909 0.201E-03 0.789196 0.211E-02 0.012000 0.204E-04 785.6022 + 223 -295.500892 0.196E-03 0.789158 0.208E-02 0.011996 0.195E-04 787.2095 + 224 -295.500903 0.196E-03 0.789228 0.207E-02 0.011998 0.195E-04 788.6999 + 226 -295.500932 0.196E-03 0.789561 0.208E-02 0.012000 0.194E-04 795.2903 + 229 -295.500919 0.193E-03 0.789400 0.205E-02 0.011999 0.192E-04 798.2800 + 230 -295.500894 0.194E-03 0.789151 0.206E-02 0.011997 0.193E-04 799.9259 + 231 -295.500898 0.193E-03 0.789228 0.205E-02 0.011997 0.192E-04 802.0870 + 232 -295.500890 0.193E-03 0.789138 0.204E-02 0.011996 0.191E-04 805.4241 + 235 -295.500890 0.187E-03 0.789088 0.200E-02 0.011997 0.185E-04 807.2785 + 236 -295.500898 0.187E-03 0.789150 0.199E-02 0.011998 0.185E-04 808.5095 + 237 -295.500912 0.187E-03 0.789288 0.199E-02 0.012000 0.185E-04 809.7998 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.200134980345865E-002 + ------- + +.. >>>>> [ RES MEM : 9.741295 GB ] [ VIRT MEM : 22.878212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1333.452031 s ] [ CPU TIME: 168310.846473 s ] <<<<< .. + +* Number of generators 655356 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.761780 GB ] [ VIRT MEM : 14.123177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1334.063434 s ] [ CPU TIME: 168327.972895 s ] <<<<< .. + +* Number of selectors 655356 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9193668626617164 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.40538951 +# PT2 -0.09553889 0.00018822 +# rPT2 -0.09440590 0.00018599 +# +# E+PT2 -295.50092841 0.00018822 +# E+rPT2 -295.49979541 0.00018599 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.294538203308588E-003 + E = -295.405389513453 + Variance = 0.789439464584162 +/- 1.995967747180362E-003 + PT norm = 0.109550672309478 +/- 8.540649357865333E-005 + PT2 = -9.553889417022994E-002 +/- 1.882230531788730E-004 + rPT2 = -9.440589598895753E-002 +/- 1.859909111933773E-004 + E+PT2 = -295.500928407624 +/- 1.882230531788730E-004 + E+rPT2 = -295.499795409442 +/- 1.859909111933773E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.64630661869 + Vee = 312.336739030514 + Vecp = 0.000000000000000E+000 + T = 295.046503691708 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1036 -295.57078133 + -0.1140 -295.56989113 + -0.1267 -295.56896905 + -0.1442 -295.56575188 + -0.1689 -295.56118693 + -0.2036 -295.55611790 + -0.2478 -295.55098907 + =========== =================== + +* Number of unique alpha determinants 125895 +* Number of unique beta determinants 125892 + +.. >>>>> [ RES MEM : 2.851891 GB ] [ VIRT MEM : 14.352242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1343.456797 s ] [ CPU TIME: 169511.664884 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.496895611286163 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4053895135 0.003295 0.204E-02 + 1 -295.4202770866 0.003300 0.245E-03 + 2 -295.4206618018 0.003440 0.234E-04 + 3 -295.4207383494 0.003518 0.338E-05 + 4 -295.4207580816 0.003544 0.832E-06 + 5 -295.4207636308 0.003552 0.232E-06 + 6 -295.4207650009 0.003557 0.535E-07 + 7 -295.4207653172 0.003558 0.122E-07 + 8 -295.4207653861 0.003558 0.294E-08 + 9 -295.4207654023 0.003558 0.703E-09 + 10 -295.4207654061 0.003558 0.161E-09 + 11 -295.4207654069 0.003558 0.347E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.481010 GB ] [ VIRT MEM : 16.321190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1436.277759 s ] [ CPU TIME: 181348.487785 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.094257 GB ] [ VIRT MEM : 14.602428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1436.438559 s ] [ CPU TIME: 181369.069335 s ] <<<<< .. + +* Energy of state 1 -295.4207654069420 +* S^2 of state 1 0.3558393949445214E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.880531 GB ] [ VIRT MEM : 14.386578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.731280 s ] [ CPU TIME: 181533.488853 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.738445 GB ] [ VIRT MEM : 14.218689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.259352 s ] [ CPU TIME: 181598.283407 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -295.4207654069420 + +.. >>>>> [ RES MEM : 2.938862 GB ] [ VIRT MEM : 14.437546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.671676 s ] [ CPU TIME: 181651.057317 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.948437 GB ] [ VIRT MEM : 14.448292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1445.690448 s ] [ CPU TIME: 181653.462055 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* Number of tasks 1445076 +* Number of fragmented tasks 9177 +* Number of threads for PT2 128 +* Memory (Gb) 25.16010331653058 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.504534 0.227E-02 0.697895 0.207E-01 0.010387 0.247E-03 459.6147 + 4 -295.505638 0.199E-02 0.711657 0.210E-01 0.010463 0.190E-03 561.7863 + 5 -295.505745 0.150E-02 0.714210 0.162E-01 0.010455 0.140E-03 649.1143 + 6 -295.505307 0.128E-02 0.708395 0.143E-01 0.010427 0.115E-03 737.4880 + 7 -295.506517 0.166E-02 0.720719 0.176E-01 0.010552 0.164E-03 792.7488 + 8 -295.506673 0.144E-02 0.723293 0.154E-01 0.010558 0.142E-03 870.2134 + 9 -295.506396 0.129E-02 0.720264 0.138E-01 0.010529 0.127E-03 945.6374 + 10 -295.506297 0.116E-02 0.719399 0.124E-01 0.010518 0.113E-03 964.0595 + 11 -295.506876 0.120E-02 0.724765 0.125E-01 0.010584 0.122E-03 981.1257 + 12 -295.506768 0.107E-02 0.724079 0.112E-01 0.010568 0.108E-03 1027.3711 + 13 -295.506582 0.101E-02 0.721388 0.107E-01 0.010561 0.102E-03 1046.8200 + 14 -295.507230 0.114E-02 0.727350 0.115E-01 0.010635 0.122E-03 1096.1011 + 15 -295.506996 0.109E-02 0.725291 0.109E-01 0.010604 0.118E-03 1127.0952 + 16 -295.507263 0.105E-02 0.728163 0.106E-01 0.010629 0.113E-03 1132.6734 + 17 -295.507600 0.106E-02 0.731027 0.104E-01 0.010672 0.116E-03 1148.9225 + 18 -295.507612 0.996E-03 0.731823 0.985E-02 0.010663 0.110E-03 1180.0910 + 19 -295.507462 0.955E-03 0.730637 0.941E-02 0.010647 0.105E-03 1235.3410 + 20 -295.507518 0.907E-03 0.731499 0.896E-02 0.010650 0.998E-04 1290.2109 + 21 -295.507303 0.889E-03 0.729944 0.866E-02 0.010619 0.998E-04 1297.5311 + 22 -295.507434 0.863E-03 0.731464 0.846E-02 0.010631 0.961E-04 1316.0218 + 23 -295.507416 0.825E-03 0.731170 0.809E-02 0.010632 0.918E-04 1332.0484 + 24 -295.507589 0.808E-03 0.732644 0.788E-02 0.010653 0.904E-04 1357.3741 + 25 -295.507356 0.797E-03 0.730699 0.771E-02 0.010625 0.894E-04 1373.7082 + 26 -295.507050 0.825E-03 0.727728 0.798E-02 0.010592 0.921E-04 1383.2664 + 27 -295.507049 0.794E-03 0.727628 0.768E-02 0.010594 0.886E-04 1436.1139 + 28 -295.507181 0.776E-03 0.729212 0.757E-02 0.010605 0.862E-04 1485.4246 + 29 -295.507207 0.736E-03 0.729456 0.724E-02 0.010609 0.814E-04 1517.2938 + 30 -295.507180 0.707E-03 0.729354 0.698E-02 0.010603 0.778E-04 1557.1822 + 31 -295.507383 0.711E-03 0.731731 0.728E-02 0.010621 0.754E-04 1571.2453 + 32 -295.507465 0.693E-03 0.732131 0.705E-02 0.010634 0.743E-04 1606.3033 + 33 -295.507423 0.670E-03 0.731498 0.681E-02 0.010633 0.717E-04 1621.6381 + 34 -295.507428 0.650E-03 0.731645 0.660E-02 0.010632 0.696E-04 1660.5954 + 35 -295.507543 0.658E-03 0.732736 0.662E-02 0.010644 0.707E-04 1682.4940 + 36 -295.507495 0.642E-03 0.732235 0.646E-02 0.010640 0.688E-04 1692.3358 + 37 -295.507509 0.638E-03 0.732071 0.644E-02 0.010645 0.677E-04 1705.8982 + 38 -295.507508 0.621E-03 0.731806 0.627E-02 0.010648 0.659E-04 1717.1233 + 39 -295.507509 0.611E-03 0.732070 0.618E-02 0.010645 0.646E-04 1732.1989 + 40 -295.507497 0.595E-03 0.731862 0.602E-02 0.010645 0.630E-04 1747.2935 + 41 -295.507420 0.586E-03 0.731249 0.591E-02 0.010634 0.623E-04 1770.7247 + 42 -295.507428 0.563E-03 0.731250 0.571E-02 0.010637 0.596E-04 1791.9517 + 43 -295.507407 0.550E-03 0.731116 0.557E-02 0.010633 0.583E-04 1820.9836 + 44 -295.507380 0.536E-03 0.730919 0.547E-02 0.010629 0.561E-04 1830.1479 + 45 -295.507322 0.527E-03 0.730301 0.538E-02 0.010623 0.552E-04 1845.3961 + 46 -295.507403 0.522E-03 0.731319 0.536E-02 0.010629 0.542E-04 1852.2560 + 47 -295.507520 0.518E-03 0.732606 0.531E-02 0.010641 0.541E-04 1874.1235 + 48 -295.507523 0.507E-03 0.732754 0.520E-02 0.010639 0.529E-04 1882.2995 + 49 -295.507445 0.503E-03 0.732088 0.514E-02 0.010629 0.528E-04 1894.5328 + 50 -295.507621 0.515E-03 0.734000 0.528E-02 0.010645 0.535E-04 1908.9382 + 51 -295.507534 0.512E-03 0.732896 0.529E-02 0.010639 0.528E-04 1921.1188 + 52 -295.507487 0.504E-03 0.732476 0.520E-02 0.010634 0.520E-04 1932.1094 + 53 -295.507634 0.494E-03 0.733594 0.509E-02 0.010654 0.511E-04 1938.9265 + 54 -295.507573 0.489E-03 0.732909 0.504E-02 0.010649 0.504E-04 1951.1227 + 55 -295.507532 0.482E-03 0.732727 0.495E-02 0.010642 0.499E-04 1961.3963 + 56 -295.507612 0.480E-03 0.733353 0.490E-02 0.010652 0.501E-04 1963.1197 + 57 -295.507737 0.475E-03 0.734637 0.483E-02 0.010665 0.500E-04 1964.6657 + 58 -295.507717 0.467E-03 0.734504 0.475E-02 0.010662 0.492E-04 1978.3539 + 59 -295.507723 0.459E-03 0.734592 0.467E-02 0.010661 0.484E-04 1980.4411 + 60 -295.507795 0.458E-03 0.735217 0.466E-02 0.010671 0.484E-04 1988.8318 + 61 -295.507829 0.452E-03 0.735440 0.459E-02 0.010676 0.478E-04 1997.5660 + 62 -295.507796 0.445E-03 0.735215 0.452E-02 0.010671 0.473E-04 2006.8238 + 63 -295.507698 0.449E-03 0.734252 0.455E-02 0.010661 0.477E-04 2022.2706 + 64 -295.507647 0.445E-03 0.733758 0.451E-02 0.010655 0.473E-04 2024.8297 + 65 -295.507628 0.438E-03 0.733741 0.444E-02 0.010651 0.467E-04 2029.5537 + 67 -295.507669 0.422E-03 0.733924 0.432E-02 0.010659 0.444E-04 2036.8308 + 68 -295.507619 0.419E-03 0.733361 0.429E-02 0.010654 0.440E-04 2046.7094 + 69 -295.507628 0.413E-03 0.733394 0.423E-02 0.010656 0.433E-04 2058.1478 + 70 -295.507571 0.411E-03 0.732807 0.421E-02 0.010650 0.431E-04 2063.2270 + 71 -295.507493 0.413E-03 0.731888 0.425E-02 0.010644 0.430E-04 2075.7514 + 72 -295.507444 0.410E-03 0.731416 0.422E-02 0.010639 0.427E-04 2078.6908 + 73 -295.507419 0.405E-03 0.731072 0.417E-02 0.010637 0.421E-04 2082.4798 + 74 -295.507420 0.399E-03 0.731040 0.412E-02 0.010638 0.415E-04 2099.2021 + 75 -295.507429 0.391E-03 0.730892 0.405E-02 0.010642 0.405E-04 2101.8690 + 76 -295.507486 0.390E-03 0.731509 0.404E-02 0.010647 0.404E-04 2113.3713 + 77 -295.507492 0.385E-03 0.731570 0.399E-02 0.010648 0.399E-04 2125.2585 + 78 -295.507478 0.380E-03 0.731305 0.395E-02 0.010648 0.393E-04 2136.4875 + 79 -295.507481 0.376E-03 0.731260 0.390E-02 0.010650 0.389E-04 2141.5489 + 80 -295.507410 0.377E-03 0.730514 0.392E-02 0.010643 0.390E-04 2153.4143 + 81 -295.507361 0.376E-03 0.729998 0.391E-02 0.010638 0.388E-04 2158.6779 + 82 -295.507390 0.373E-03 0.730341 0.387E-02 0.010640 0.384E-04 2167.8825 + 83 -295.507430 0.362E-03 0.730696 0.381E-02 0.010645 0.367E-04 2170.4413 + 84 -295.507384 0.361E-03 0.730237 0.379E-02 0.010640 0.366E-04 2181.9969 + 85 -295.507403 0.357E-03 0.730462 0.376E-02 0.010642 0.362E-04 2191.8519 + 86 -295.507380 0.354E-03 0.730247 0.372E-02 0.010639 0.359E-04 2205.1787 + 87 -295.507362 0.350E-03 0.730006 0.368E-02 0.010638 0.355E-04 2215.4745 + 89 -295.507372 0.344E-03 0.730203 0.363E-02 0.010637 0.348E-04 2225.3658 + 90 -295.507325 0.342E-03 0.729784 0.361E-02 0.010631 0.345E-04 2227.1639 + 91 -295.507300 0.340E-03 0.729468 0.358E-02 0.010630 0.342E-04 2245.0723 + 92 -295.507282 0.336E-03 0.729214 0.355E-02 0.010629 0.338E-04 2253.1880 + 93 -295.507299 0.333E-03 0.729294 0.352E-02 0.010632 0.336E-04 2260.4969 + 94 -295.507266 0.331E-03 0.728855 0.351E-02 0.010630 0.333E-04 2262.2028 + 95 -295.507298 0.329E-03 0.729150 0.348E-02 0.010633 0.332E-04 2266.1595 + 96 -295.507286 0.326E-03 0.729004 0.345E-02 0.010632 0.328E-04 2276.5122 + 97 -295.507304 0.321E-03 0.729256 0.339E-02 0.010633 0.322E-04 2289.8729 + 98 -295.507268 0.319E-03 0.728856 0.338E-02 0.010629 0.321E-04 2294.2105 + 100 -295.507272 0.313E-03 0.728778 0.332E-02 0.010631 0.315E-04 2303.4445 + 101 -295.507282 0.310E-03 0.728878 0.328E-02 0.010633 0.312E-04 2307.4329 + 103 -295.507315 0.305E-03 0.729225 0.323E-02 0.010636 0.306E-04 2319.2096 + 104 -295.507341 0.303E-03 0.729542 0.321E-02 0.010638 0.304E-04 2333.4576 + 105 -295.507360 0.308E-03 0.729960 0.329E-02 0.010637 0.304E-04 2344.4745 + 106 -295.507387 0.306E-03 0.730235 0.327E-02 0.010639 0.303E-04 2346.4083 + 107 -295.507431 0.307E-03 0.730710 0.328E-02 0.010644 0.303E-04 2351.3591 + 109 -295.507449 0.301E-03 0.730907 0.322E-02 0.010645 0.297E-04 2359.1441 + 110 -295.507433 0.299E-03 0.730691 0.320E-02 0.010644 0.295E-04 2365.2387 + 111 -295.507401 0.298E-03 0.730343 0.319E-02 0.010641 0.294E-04 2376.4016 + 112 -295.507415 0.296E-03 0.730152 0.316E-02 0.010647 0.294E-04 2378.4766 + 113 -295.507404 0.294E-03 0.730028 0.313E-02 0.010646 0.291E-04 2392.2041 + 114 -295.507413 0.291E-03 0.730155 0.311E-02 0.010647 0.289E-04 2399.1303 + 115 -295.507386 0.290E-03 0.729885 0.309E-02 0.010644 0.287E-04 2406.8565 + 117 -295.507359 0.286E-03 0.729592 0.305E-02 0.010641 0.283E-04 2409.9618 + 118 -295.507383 0.284E-03 0.729879 0.304E-02 0.010643 0.281E-04 2416.7504 + 119 -295.507397 0.282E-03 0.730020 0.302E-02 0.010645 0.279E-04 2418.7903 + 120 -295.507372 0.281E-03 0.729779 0.300E-02 0.010642 0.278E-04 2431.7243 + 121 -295.507409 0.281E-03 0.730141 0.300E-02 0.010646 0.279E-04 2432.8255 + 122 -295.507412 0.279E-03 0.730314 0.298E-02 0.010645 0.277E-04 2441.1811 + 123 -295.507394 0.272E-03 0.730115 0.292E-02 0.010644 0.266E-04 2454.9808 + 124 -295.507368 0.271E-03 0.729751 0.292E-02 0.010642 0.264E-04 2468.1326 + 125 -295.507379 0.269E-03 0.729906 0.290E-02 0.010643 0.262E-04 2481.1528 + 126 -295.507395 0.267E-03 0.730155 0.289E-02 0.010643 0.260E-04 2498.3532 + 128 -295.507384 0.265E-03 0.730140 0.289E-02 0.010641 0.258E-04 2508.1007 + 129 -295.507351 0.265E-03 0.729758 0.289E-02 0.010639 0.257E-04 2510.0833 + 131 -295.507361 0.262E-03 0.729813 0.285E-02 0.010640 0.254E-04 2521.9586 + 132 -295.507384 0.264E-03 0.729841 0.287E-02 0.010646 0.256E-04 2524.4943 + 133 -295.507409 0.264E-03 0.730111 0.286E-02 0.010648 0.255E-04 2525.7365 + 134 -295.507449 0.265E-03 0.730522 0.287E-02 0.010652 0.256E-04 2536.9370 + 135 -295.507464 0.263E-03 0.730663 0.285E-02 0.010654 0.255E-04 2539.8190 + 136 -295.507465 0.261E-03 0.730646 0.283E-02 0.010654 0.253E-04 2549.5046 + 137 -295.507469 0.259E-03 0.730714 0.281E-02 0.010654 0.251E-04 2560.4332 + 138 -295.507471 0.257E-03 0.730718 0.279E-02 0.010654 0.249E-04 2570.6688 + 139 -295.507517 0.260E-03 0.731231 0.282E-02 0.010658 0.251E-04 2574.4368 + 140 -295.507493 0.259E-03 0.730977 0.281E-02 0.010656 0.250E-04 2575.7905 + 141 -295.507445 0.252E-03 0.730419 0.273E-02 0.010652 0.245E-04 2581.6080 + 142 -295.507469 0.251E-03 0.730611 0.272E-02 0.010655 0.245E-04 2590.8796 + 143 -295.507444 0.251E-03 0.730400 0.271E-02 0.010652 0.245E-04 2603.2128 + 144 -295.507507 0.257E-03 0.731034 0.276E-02 0.010658 0.252E-04 2612.4577 + 146 -295.507523 0.255E-03 0.731152 0.274E-02 0.010660 0.250E-04 2619.7360 + 147 -295.507514 0.253E-03 0.731086 0.272E-02 0.010659 0.248E-04 2632.0992 + 148 -295.507500 0.252E-03 0.730925 0.270E-02 0.010658 0.247E-04 2636.4597 + 149 -295.507535 0.246E-03 0.731275 0.265E-02 0.010661 0.238E-04 2645.9225 + 150 -295.507510 0.245E-03 0.731007 0.265E-02 0.010659 0.238E-04 2648.7225 + 151 -295.507518 0.244E-03 0.731113 0.263E-02 0.010660 0.236E-04 2656.6826 + 152 -295.507543 0.243E-03 0.731349 0.263E-02 0.010662 0.236E-04 2670.9491 + 153 -295.507535 0.242E-03 0.731289 0.261E-02 0.010661 0.235E-04 2678.2170 + 154 -295.507501 0.243E-03 0.730917 0.262E-02 0.010658 0.236E-04 2689.6373 + 155 -295.507501 0.241E-03 0.730916 0.260E-02 0.010658 0.234E-04 2699.8943 + 156 -295.507518 0.241E-03 0.730977 0.261E-02 0.010661 0.233E-04 2708.1555 + 157 -295.507510 0.240E-03 0.730938 0.259E-02 0.010660 0.232E-04 2711.1098 + 158 -295.507518 0.238E-03 0.731043 0.258E-02 0.010660 0.230E-04 2716.1657 + 159 -295.507518 0.237E-03 0.731001 0.256E-02 0.010661 0.229E-04 2726.7299 + 160 -295.507515 0.235E-03 0.730958 0.255E-02 0.010661 0.227E-04 2737.3574 + 161 -295.507535 0.235E-03 0.731166 0.254E-02 0.010663 0.227E-04 2742.5141 + 163 -295.507594 0.236E-03 0.731751 0.254E-02 0.010669 0.228E-04 2754.8291 + 165 -295.507516 0.234E-03 0.730942 0.254E-02 0.010661 0.226E-04 2765.9816 + 167 -295.507514 0.232E-03 0.730917 0.251E-02 0.010661 0.223E-04 2770.9326 + 168 -295.507494 0.231E-03 0.730709 0.250E-02 0.010659 0.223E-04 2777.4257 + 169 -295.507499 0.230E-03 0.730770 0.249E-02 0.010660 0.221E-04 2788.0285 + 170 -295.507471 0.230E-03 0.730471 0.249E-02 0.010657 0.222E-04 2800.3465 + 171 -295.507466 0.229E-03 0.730387 0.248E-02 0.010657 0.220E-04 2808.2920 + 172 -295.507464 0.228E-03 0.730368 0.246E-02 0.010657 0.219E-04 2821.4741 + 174 -295.507487 0.226E-03 0.730601 0.245E-02 0.010659 0.218E-04 2833.2051 + 175 -295.507522 0.228E-03 0.730978 0.247E-02 0.010662 0.219E-04 2840.0246 + 176 -295.507521 0.226E-03 0.730954 0.245E-02 0.010662 0.218E-04 2848.7054 + 177 -295.507533 0.223E-03 0.731240 0.242E-02 0.010661 0.215E-04 2853.5357 + 178 -295.507536 0.222E-03 0.731294 0.241E-02 0.010661 0.214E-04 2857.9841 + 180 -295.507523 0.223E-03 0.731192 0.241E-02 0.010660 0.214E-04 2859.6959 + 181 -295.507535 0.222E-03 0.731297 0.240E-02 0.010661 0.213E-04 2874.5175 + 182 -295.507545 0.221E-03 0.731345 0.239E-02 0.010663 0.213E-04 2882.5122 + 184 -295.507565 0.221E-03 0.731535 0.239E-02 0.010665 0.213E-04 2886.1578 + 185 -295.507575 0.220E-03 0.731640 0.238E-02 0.010666 0.212E-04 2889.4736 + 186 -295.507554 0.220E-03 0.731426 0.238E-02 0.010664 0.212E-04 2894.9211 + 187 -295.507535 0.219E-03 0.731210 0.237E-02 0.010662 0.212E-04 2897.5968 + 188 -295.507517 0.219E-03 0.731009 0.237E-02 0.010660 0.211E-04 2906.9966 + 189 -295.507513 0.218E-03 0.730966 0.236E-02 0.010660 0.210E-04 2910.1545 + 190 -295.507513 0.218E-03 0.730978 0.236E-02 0.010660 0.211E-04 2917.9255 + 191 -295.507529 0.218E-03 0.731149 0.235E-02 0.010662 0.210E-04 2925.5051 + 192 -295.507519 0.217E-03 0.731017 0.235E-02 0.010661 0.209E-04 2929.6188 + 193 -295.507549 0.218E-03 0.731359 0.236E-02 0.010664 0.210E-04 2935.9830 + 194 -295.507536 0.217E-03 0.731220 0.235E-02 0.010662 0.209E-04 2946.4961 + 195 -295.507514 0.217E-03 0.730964 0.235E-02 0.010661 0.209E-04 2949.8914 + 196 -295.507499 0.217E-03 0.730787 0.235E-02 0.010659 0.208E-04 2952.0644 + 197 -295.507498 0.216E-03 0.730811 0.234E-02 0.010659 0.207E-04 2959.5339 + 198 -295.507500 0.215E-03 0.730882 0.232E-02 0.010659 0.206E-04 2967.1529 + 199 -295.507429 0.211E-03 0.730129 0.228E-02 0.010652 0.203E-04 2968.2503 + 201 -295.507442 0.209E-03 0.730237 0.226E-02 0.010654 0.202E-04 2975.6734 + 202 -295.507448 0.208E-03 0.730295 0.225E-02 0.010654 0.201E-04 2978.0638 + 203 -295.507473 0.209E-03 0.730584 0.226E-02 0.010656 0.201E-04 2986.9780 + 204 -295.507456 0.208E-03 0.730367 0.226E-02 0.010655 0.201E-04 2988.1825 + 205 -295.507440 0.208E-03 0.730196 0.225E-02 0.010654 0.200E-04 2989.9380 + 206 -295.507434 0.207E-03 0.730116 0.225E-02 0.010653 0.199E-04 2992.5345 + 207 -295.507447 0.206E-03 0.730295 0.224E-02 0.010654 0.198E-04 3002.5027 + 208 -295.507438 0.206E-03 0.730214 0.223E-02 0.010653 0.198E-04 3005.8352 + 209 -295.507450 0.205E-03 0.730342 0.223E-02 0.010654 0.197E-04 3008.1173 + 210 -295.507455 0.202E-03 0.730315 0.219E-02 0.010656 0.194E-04 3012.5235 + 213 -295.507416 0.201E-03 0.729928 0.218E-02 0.010652 0.194E-04 3021.3382 + 214 -295.507404 0.200E-03 0.729774 0.217E-02 0.010651 0.193E-04 3024.8180 + 215 -295.507402 0.199E-03 0.729725 0.216E-02 0.010651 0.192E-04 3031.9499 + 216 -295.507400 0.198E-03 0.729672 0.215E-02 0.010651 0.191E-04 3039.5552 + 217 -295.507386 0.198E-03 0.729503 0.215E-02 0.010650 0.191E-04 3043.1972 + 218 -295.507381 0.197E-03 0.729436 0.214E-02 0.010649 0.190E-04 3055.3127 + 220 -295.507369 0.196E-03 0.729279 0.213E-02 0.010649 0.188E-04 3058.7914 + 221 -295.507377 0.195E-03 0.729386 0.212E-02 0.010649 0.188E-04 3070.8827 + 223 -295.507344 0.190E-03 0.729247 0.208E-02 0.010643 0.181E-04 3072.9019 + 224 -295.507378 0.193E-03 0.729606 0.210E-02 0.010646 0.183E-04 3081.5064 + 226 -295.507381 0.191E-03 0.729617 0.209E-02 0.010647 0.182E-04 3088.9913 + 227 -295.507367 0.191E-03 0.729445 0.209E-02 0.010646 0.181E-04 3095.7331 + 228 -295.507385 0.191E-03 0.729607 0.208E-02 0.010648 0.182E-04 3103.6864 + 229 -295.507390 0.190E-03 0.729684 0.207E-02 0.010648 0.181E-04 3112.1898 + 230 -295.507388 0.189E-03 0.729681 0.207E-02 0.010648 0.180E-04 3115.7698 + 231 -295.507392 0.188E-03 0.729745 0.206E-02 0.010648 0.180E-04 3125.1745 + 232 -295.507390 0.188E-03 0.729699 0.205E-02 0.010648 0.179E-04 3131.8684 + 234 -295.507387 0.186E-03 0.729608 0.204E-02 0.010649 0.176E-04 3142.8515 + 236 -295.507371 0.186E-03 0.729416 0.204E-02 0.010647 0.176E-04 3144.8470 + 237 -295.507363 0.185E-03 0.729334 0.203E-02 0.010646 0.176E-04 3149.2508 + 239 -295.507376 0.184E-03 0.729491 0.202E-02 0.010647 0.174E-04 3151.5762 + 240 -295.507366 0.184E-03 0.729397 0.201E-02 0.010646 0.174E-04 3153.5730 + 241 -295.507366 0.183E-03 0.729387 0.200E-02 0.010646 0.173E-04 3158.1955 + 242 -295.507346 0.183E-03 0.729185 0.201E-02 0.010644 0.174E-04 3163.2210 + 244 -295.507345 0.182E-03 0.729134 0.199E-02 0.010645 0.172E-04 3172.7071 + 245 -295.507362 0.182E-03 0.729355 0.199E-02 0.010646 0.172E-04 3177.5557 + 247 -295.507365 0.183E-03 0.729431 0.202E-02 0.010645 0.173E-04 3182.3362 + 248 -295.507361 0.182E-03 0.729404 0.200E-02 0.010645 0.172E-04 3192.0435 + 250 -295.507355 0.181E-03 0.729370 0.199E-02 0.010644 0.171E-04 3197.8202 + 251 -295.507356 0.180E-03 0.729363 0.198E-02 0.010645 0.170E-04 3204.6755 + 253 -295.507354 0.179E-03 0.729280 0.197E-02 0.010645 0.169E-04 3210.1871 + 254 -295.507342 0.179E-03 0.729140 0.196E-02 0.010644 0.168E-04 3218.3021 + 255 -295.507335 0.178E-03 0.729089 0.196E-02 0.010643 0.168E-04 3219.9759 + 257 -295.507312 0.178E-03 0.728845 0.195E-02 0.010641 0.168E-04 3228.2730 + 258 -295.507328 0.178E-03 0.728965 0.195E-02 0.010643 0.168E-04 3237.9283 + 259 -295.507291 0.177E-03 0.728569 0.193E-02 0.010640 0.168E-04 3242.1622 + 260 -295.507295 0.176E-03 0.728606 0.193E-02 0.010640 0.168E-04 3249.0819 + 262 -295.507276 0.175E-03 0.728381 0.192E-02 0.010639 0.167E-04 3250.4057 + 263 -295.507281 0.175E-03 0.728456 0.191E-02 0.010639 0.166E-04 3258.5895 + 264 -295.507274 0.174E-03 0.728399 0.191E-02 0.010638 0.166E-04 3267.4277 + 265 -295.507288 0.174E-03 0.728570 0.191E-02 0.010639 0.165E-04 3271.4444 + 266 -295.507298 0.174E-03 0.728670 0.190E-02 0.010640 0.165E-04 3276.0117 + 267 -295.507300 0.173E-03 0.728663 0.189E-02 0.010641 0.165E-04 3285.4061 + 268 -295.507289 0.173E-03 0.728543 0.189E-02 0.010640 0.164E-04 3287.8021 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.064162840272631E-002 + ------- + +.. >>>>> [ RES MEM : 4.247246 GB ] [ VIRT MEM : 15.815735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4741.008092 s ] [ CPU TIME: 601380.543139 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.247246 GB ] [ VIRT MEM : 15.815735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4741.143472 s ] [ CPU TIME: 601397.872515 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9272687750951958 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.42076541 +# PT2 -0.08654593 0.00017340 +# rPT2 -0.08563464 0.00017157 +# +# E+PT2 -295.50731134 0.00017340 +# E+rPT2 -295.50640005 0.00017157 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.558393949445214E-003 + E = -295.420765406942 + Variance = 0.728814097269922 +/- 1.903442912363003E-003 + PT norm = 0.103158268707488 +/- 7.971268904660806E-005 + PT2 = -8.654593163203905E-002 +/- 1.733980675545394E-004 + rPT2 = -8.563463961881423E-002 +/- 1.715722593265698E-004 + E+PT2 = -295.507311338574 +/- 1.733980675545394E-004 + E+rPT2 = -295.506400046561 +/- 1.715722593265698E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.66085225705 + Vee = 312.307046765889 + Vecp = 0.000000000000000E+000 + T = 295.075365701197 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0944 -295.57088177 + -0.1036 -295.57083302 + -0.1140 -295.57028455 + -0.1267 -295.56952498 + -0.1442 -295.56696447 + -0.1689 -295.56295725 + -0.2036 -295.55819667 + =========== =================== + +* Number of unique alpha determinants 206122 +* Number of unique beta determinants 206119 + +.. >>>>> [ RES MEM : 3.349266 GB ] [ VIRT MEM : 15.298187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4765.637329 s ] [ CPU TIME: 604469.061283 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.753939341753721 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4207654069 0.003558 0.192E-02 + 1 -295.4353456575 0.003536 0.241E-03 + 2 -295.4357236409 0.003685 0.211E-04 + 3 -295.4357949925 0.003764 0.302E-05 + 4 -295.4358131972 0.003788 0.783E-06 + 5 -295.4358184603 0.003792 0.226E-06 + 6 -295.4358198357 0.003796 0.538E-07 + 7 -295.4358201719 0.003797 0.126E-07 + 8 -295.4358202460 0.003797 0.328E-08 + 9 -295.4358202646 0.003797 0.873E-09 + 10 -295.4358202695 0.003797 0.224E-09 + 11 -295.4358202709 0.003798 0.548E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.184032 GB ] [ VIRT MEM : 18.802071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5026.109818 s ] [ CPU TIME: 637329.559979 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.332424 GB ] [ VIRT MEM : 15.278618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5026.418209 s ] [ CPU TIME: 637347.532788 s ] <<<<< .. + +* Energy of state 1 -295.4358202708529 +* S^2 of state 1 0.3797664250394357E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.110878 GB ] [ VIRT MEM : 15.052994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5044.524023 s ] [ CPU TIME: 637575.441762 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.227322 GB ] [ VIRT MEM : 15.171173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5045.392795 s ] [ CPU TIME: 637675.515248 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -295.4358202708529 + +.. >>>>> [ RES MEM : 3.640865 GB ] [ VIRT MEM : 15.614555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5046.209441 s ] [ CPU TIME: 637780.046509 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.660503 GB ] [ VIRT MEM : 15.636044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5046.250956 s ] [ CPU TIME: 637785.360254 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 +* Number of tasks 2852294 +* Number of fragmented tasks 9644 +* Number of threads for PT2 128 +* Memory (Gb) 45.13610115412623 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.510254 0.167E-02 0.630294 0.175E-01 0.009074 0.167E-03 1426.5291 + 4 -295.511539 0.183E-02 0.647242 0.221E-01 0.009166 0.156E-03 1742.1411 + 5 -295.511725 0.136E-02 0.647705 0.164E-01 0.009205 0.121E-03 2014.2263 + 6 -295.512736 0.153E-02 0.659509 0.180E-01 0.009294 0.138E-03 2296.6839 + 7 -295.513431 0.146E-02 0.667148 0.170E-01 0.009359 0.132E-03 2494.5901 + 8 -295.514227 0.150E-02 0.676393 0.175E-01 0.009426 0.133E-03 2728.1017 + 9 -295.514707 0.140E-02 0.681442 0.160E-01 0.009468 0.123E-03 2947.8580 + 10 -295.515167 0.133E-02 0.686663 0.151E-01 0.009510 0.119E-03 2984.5651 + 11 -295.514995 0.121E-02 0.684095 0.139E-01 0.009502 0.108E-03 3033.3833 + 12 -295.514470 0.123E-02 0.678905 0.136E-01 0.009446 0.116E-03 3166.7412 + 13 -295.514839 0.118E-02 0.681982 0.128E-01 0.009489 0.115E-03 3215.0319 + 14 -295.514796 0.108E-02 0.681819 0.117E-01 0.009480 0.106E-03 3349.1114 + 15 -295.514626 0.103E-02 0.678887 0.114E-01 0.009477 0.986E-04 3459.7237 + 16 -295.514626 0.960E-03 0.678929 0.106E-01 0.009474 0.916E-04 3479.9740 + 17 -295.514566 0.903E-03 0.678533 0.998E-02 0.009464 0.866E-04 3512.1819 + 18 -295.514252 0.908E-03 0.675273 0.997E-02 0.009433 0.873E-04 3600.0987 + 19 -295.514296 0.861E-03 0.675718 0.946E-02 0.009435 0.828E-04 3780.2901 + 20 -295.514266 0.817E-03 0.675362 0.897E-02 0.009434 0.785E-04 3949.4451 + 21 -295.514032 0.802E-03 0.672992 0.871E-02 0.009411 0.786E-04 3974.7243 + 22 -295.514022 0.765E-03 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432 -295.513443 0.164E-03 0.666433 0.180E-02 0.009356 0.155E-04 10601.9728 + 433 -295.513432 0.164E-03 0.666327 0.180E-02 0.009355 0.155E-04 10610.2034 + 434 -295.513426 0.164E-03 0.666249 0.180E-02 0.009355 0.155E-04 10612.6560 + 435 -295.513421 0.163E-03 0.666191 0.179E-02 0.009354 0.155E-04 10615.2969 + 436 -295.513426 0.163E-03 0.666294 0.179E-02 0.009354 0.154E-04 10626.4818 + 438 -295.513438 0.163E-03 0.666396 0.179E-02 0.009356 0.155E-04 10630.6432 + 439 -295.513458 0.164E-03 0.666601 0.180E-02 0.009358 0.155E-04 10638.8833 + 440 -295.513457 0.164E-03 0.666592 0.180E-02 0.009358 0.155E-04 10646.2637 + 441 -295.513470 0.164E-03 0.666750 0.180E-02 0.009359 0.155E-04 10652.5412 + 442 -295.513463 0.164E-03 0.666676 0.180E-02 0.009358 0.155E-04 10667.0558 + 443 -295.513466 0.163E-03 0.666707 0.179E-02 0.009358 0.154E-04 10668.9342 + 444 -295.513454 0.163E-03 0.666578 0.179E-02 0.009357 0.155E-04 10671.3403 + 445 -295.513462 0.163E-03 0.666661 0.179E-02 0.009358 0.154E-04 10677.6977 + 446 -295.513464 0.163E-03 0.666733 0.179E-02 0.009358 0.154E-04 10686.0663 + 448 -295.513481 0.162E-03 0.666912 0.178E-02 0.009359 0.154E-04 10690.4750 + 449 -295.513509 0.164E-03 0.667205 0.180E-02 0.009362 0.155E-04 10692.5048 + 450 -295.513502 0.164E-03 0.667140 0.180E-02 0.009361 0.155E-04 10696.7744 + 451 -295.513507 0.164E-03 0.667180 0.180E-02 0.009362 0.155E-04 10703.2634 + 452 -295.513497 0.164E-03 0.667067 0.180E-02 0.009361 0.155E-04 10711.3113 + 453 -295.513513 0.164E-03 0.667236 0.180E-02 0.009362 0.155E-04 10716.5653 + 454 -295.513501 0.164E-03 0.667104 0.180E-02 0.009361 0.155E-04 10730.0571 + 455 -295.513506 0.164E-03 0.667164 0.180E-02 0.009362 0.155E-04 10745.6320 + 456 -295.513499 0.164E-03 0.667093 0.180E-02 0.009361 0.155E-04 10749.2923 + 457 -295.513487 0.164E-03 0.666951 0.180E-02 0.009360 0.155E-04 10758.0268 + 461 -295.513482 0.163E-03 0.666894 0.179E-02 0.009359 0.154E-04 10761.5936 + 462 -295.513485 0.163E-03 0.666927 0.179E-02 0.009360 0.154E-04 10771.7700 + 463 -295.513482 0.162E-03 0.666894 0.178E-02 0.009359 0.154E-04 10775.0115 + 464 -295.513489 0.162E-03 0.666962 0.178E-02 0.009360 0.153E-04 10777.1671 + 466 -295.513492 0.162E-03 0.666997 0.178E-02 0.009360 0.153E-04 10786.5447 + 467 -295.513500 0.162E-03 0.667100 0.177E-02 0.009361 0.153E-04 10795.7186 + 470 -295.513495 0.161E-03 0.667034 0.177E-02 0.009361 0.152E-04 10799.8450 + 472 -295.513483 0.160E-03 0.666898 0.176E-02 0.009360 0.152E-04 10802.7873 + 473 -295.513499 0.161E-03 0.667079 0.176E-02 0.009361 0.152E-04 10816.9187 + 474 -295.513488 0.161E-03 0.666962 0.176E-02 0.009360 0.152E-04 10826.9005 + 475 -295.513489 0.160E-03 0.666962 0.176E-02 0.009360 0.152E-04 10830.7957 + 476 -295.513479 0.160E-03 0.666848 0.176E-02 0.009359 0.152E-04 10833.2744 + 477 -295.513493 0.161E-03 0.667010 0.176E-02 0.009360 0.152E-04 10840.0191 + 479 -295.513503 0.161E-03 0.667086 0.176E-02 0.009362 0.152E-04 10848.0865 + 480 -295.513506 0.160E-03 0.667116 0.176E-02 0.009362 0.152E-04 10853.4473 + 481 -295.513504 0.160E-03 0.667075 0.175E-02 0.009362 0.152E-04 10866.8101 + 482 -295.513505 0.160E-03 0.667102 0.175E-02 0.009362 0.151E-04 10871.4535 + 483 -295.513497 0.160E-03 0.667028 0.175E-02 0.009361 0.151E-04 10887.9527 + 485 -295.513505 0.160E-03 0.667114 0.175E-02 0.009362 0.151E-04 10899.2281 + 487 -295.513510 0.159E-03 0.667164 0.174E-02 0.009362 0.151E-04 10907.3699 + 488 -295.513511 0.159E-03 0.667165 0.174E-02 0.009362 0.151E-04 10914.0610 + 489 -295.513527 0.159E-03 0.667330 0.174E-02 0.009364 0.151E-04 10928.0820 + 490 -295.513522 0.159E-03 0.667277 0.174E-02 0.009363 0.151E-04 10939.7302 + 491 -295.513524 0.159E-03 0.667293 0.174E-02 0.009364 0.151E-04 10947.2231 + 492 -295.513532 0.159E-03 0.667386 0.174E-02 0.009364 0.150E-04 10950.7265 + 493 -295.513526 0.158E-03 0.667312 0.173E-02 0.009364 0.150E-04 10960.6119 + 494 -295.513524 0.158E-03 0.667288 0.173E-02 0.009364 0.150E-04 10964.4688 + 495 -295.513527 0.158E-03 0.667340 0.173E-02 0.009364 0.150E-04 10974.6231 + 496 -295.513540 0.158E-03 0.667482 0.173E-02 0.009365 0.150E-04 10982.5232 + 497 -295.513546 0.158E-03 0.667572 0.173E-02 0.009365 0.150E-04 10995.5846 + 498 -295.513542 0.158E-03 0.667528 0.173E-02 0.009365 0.149E-04 10999.6978 + 500 -295.513538 0.157E-03 0.667467 0.172E-02 0.009365 0.149E-04 11000.8928 + 501 -295.513542 0.156E-03 0.667510 0.172E-02 0.009365 0.148E-04 11003.6668 + 502 -295.513538 0.156E-03 0.667466 0.171E-02 0.009365 0.147E-04 11007.1444 + 503 -295.513530 0.156E-03 0.667375 0.171E-02 0.009364 0.147E-04 11016.2277 + 505 -295.513526 0.155E-03 0.667348 0.171E-02 0.009364 0.147E-04 11023.6849 + 508 -295.513527 0.155E-03 0.667346 0.170E-02 0.009364 0.146E-04 11028.5642 + 509 -295.513531 0.155E-03 0.667425 0.170E-02 0.009364 0.146E-04 11033.2632 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.363390623694675E-003 + ------- + +.. >>>>> [ RES MEM : 4.371132 GB ] [ VIRT MEM : 16.135658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16092.428582 s ] [ CPU TIME: 2047649.124077 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.410160 GB ] [ VIRT MEM : 16.178635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16092.489607 s ] [ CPU TIME: 2047656.936312 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9349689364108213 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.43582027 +# PT2 -0.07770575 0.00015439 +# rPT2 -0.07698491 0.00015296 +# +# E+PT2 -295.51352602 0.00015439 +# E+rPT2 -295.51280518 0.00015296 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.797664250394357E-003 + E = -295.435820270853 + Variance = 0.667374115135967 +/- 1.694427251501518E-003 + PT norm = 9.676461452253440E-002 +/- 7.543287834664426E-005 + PT2 = -7.770574717433569E-002 +/- 1.543931322822136E-004 + rPT2 = -7.698490741408860E-002 +/- 1.529608996288370E-004 + E+PT2 = -295.513526018027 +/- 1.543931322822136E-004 + E+rPT2 = -295.512805178267 +/- 1.529608996288370E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.68464064162 + Vee = 312.283121293307 + Vecp = 0.000000000000000E+000 + T = 295.108024694437 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0856 -295.56981255 + -0.0944 -295.57031588 + -0.1036 -295.57050096 + -0.1140 -295.57025552 + -0.1267 -295.56973046 + -0.1442 -295.56773716 + -0.1689 -295.56429978 + =========== =================== + +* Number of unique alpha determinants 341868 +* Number of unique beta determinants 341872 + +.. >>>>> [ RES MEM : 4.266636 GB ] [ VIRT MEM : 16.829041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16174.767246 s ] [ CPU TIME: 2057789.909128 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.138357136398554 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4358202709 0.003798 0.183E-02 + 1 -295.4501754898 0.003677 0.234E-03 + 2 -295.4505496565 0.003824 0.201E-04 + 3 -295.4506173252 0.003898 0.298E-05 + 4 -295.4506357055 0.003918 0.863E-06 + 5 -295.4506417544 0.003918 0.270E-06 + 6 -295.4506435031 0.003920 0.692E-07 + 7 -295.4506439532 0.003921 0.164E-07 + 8 -295.4506440532 0.003922 0.407E-08 + 9 -295.4506440770 0.003922 0.105E-08 + 10 -295.4506440832 0.003923 0.294E-09 + 11 -295.4506440850 0.003923 0.820E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.258881 GB ] [ VIRT MEM : 24.178669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17040.812816 s ] [ CPU TIME: 2165490.862406 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.555710 GB ] [ VIRT MEM : 17.131779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17041.414244 s ] [ CPU TIME: 2165505.955479 s ] <<<<< .. + +* Energy of state 1 -295.4506440849508 +* S^2 of state 1 0.3923121910200370E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.110916 GB ] [ VIRT MEM : 16.659081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17074.415480 s ] [ CPU TIME: 2165816.464915 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.081387 GB ] [ VIRT MEM : 16.221104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17076.000862 s ] [ CPU TIME: 2165959.311427 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -295.4506440849508 + +.. >>>>> [ RES MEM : 4.864487 GB ] [ VIRT MEM : 17.060791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17077.876561 s ] [ CPU TIME: 2166188.525857 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.903366 GB ] [ VIRT MEM : 17.103764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17077.953344 s ] [ CPU TIME: 2166192.391819 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 +* Number of tasks 5627729 +* Number of fragmented tasks 10111 +* Number of threads for PT2 128 +* Memory (Gb) 45.43931614469737 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.517710 0.161E-02 0.584512 0.171E-01 0.007980 0.143E-03 4549.7990 + 4 -295.517498 0.109E-02 0.579778 0.127E-01 0.007985 0.910E-04 5586.5603 + 5 -295.517221 0.878E-03 0.575765 0.105E-01 0.007963 0.741E-04 6496.1223 + 6 -295.517137 0.697E-03 0.576230 0.836E-02 0.007935 0.630E-04 7436.5755 + 7 -295.516807 0.678E-03 0.574660 0.719E-02 0.007879 0.784E-04 8057.5160 + 8 -295.516453 0.673E-03 0.570079 0.777E-02 0.007857 0.703E-04 8790.4114 + 9 -295.515879 0.830E-03 0.563637 0.949E-02 0.007805 0.813E-04 9491.3711 + 10 -295.516637 0.107E-02 0.571892 0.119E-01 0.007875 0.102E-03 9598.3232 + 11 -295.517236 0.115E-02 0.579358 0.132E-01 0.007918 0.102E-03 9722.7344 + 12 -295.517585 0.112E-02 0.582867 0.127E-01 0.007952 0.102E-03 9988.5437 + 13 -295.517654 0.103E-02 0.582617 0.117E-01 0.007969 0.954E-04 10121.4480 + 14 -295.518036 0.104E-02 0.587685 0.120E-01 0.007993 0.928E-04 10639.3765 + 15 -295.517809 0.994E-03 0.585189 0.115E-01 0.007971 0.891E-04 10958.4360 + 16 -295.517407 0.101E-02 0.580679 0.116E-01 0.007936 0.902E-04 11044.4092 + 17 -295.517710 0.996E-03 0.584806 0.117E-01 0.007956 0.871E-04 11156.5500 + 18 -295.517717 0.944E-03 0.584592 0.110E-01 0.007960 0.827E-04 11394.8260 + 19 -295.517900 0.911E-03 0.586832 0.107E-01 0.007975 0.795E-04 11873.0624 + 20 -295.517868 0.864E-03 0.586047 0.102E-01 0.007978 0.754E-04 12355.4512 + 21 -295.518203 0.884E-03 0.589385 0.102E-01 0.008013 0.790E-04 12417.6033 + 22 -295.518371 0.860E-03 0.591152 0.988E-02 0.008030 0.771E-04 12557.6722 + 23 -295.518358 0.821E-03 0.590657 0.945E-02 0.008031 0.737E-04 12672.2036 + 24 -295.518629 0.823E-03 0.594233 0.960E-02 0.008049 0.725E-04 12849.1143 + 25 -295.518623 0.789E-03 0.594137 0.920E-02 0.008050 0.695E-04 12978.7258 + 26 -295.518450 0.778E-03 0.592422 0.901E-02 0.008032 0.692E-04 13070.2585 + 27 -295.518378 0.764E-03 0.591379 0.881E-02 0.008028 0.683E-04 13532.3697 + 28 -295.518299 0.740E-03 0.590499 0.853E-02 0.008020 0.662E-04 13879.8573 + 29 -295.518332 0.711E-03 0.591007 0.821E-02 0.008021 0.636E-04 14230.7952 + 30 -295.518484 0.704E-03 0.592712 0.811E-02 0.008035 0.629E-04 14507.1495 + 31 -295.518366 0.691E-03 0.591658 0.792E-02 0.008022 0.622E-04 14615.7562 + 32 -295.518290 0.673E-03 0.591139 0.768E-02 0.008011 0.612E-04 14887.6709 + 33 -295.518489 0.678E-03 0.593074 0.769E-02 0.008032 0.621E-04 15008.1624 + 34 -295.518620 0.671E-03 0.594363 0.758E-02 0.008047 0.619E-04 15350.4061 + 35 -295.518569 0.653E-03 0.593949 0.737E-02 0.008039 0.605E-04 15468.0404 + 36 -295.518582 0.635E-03 0.593867 0.716E-02 0.008042 0.589E-04 15611.6471 + 37 -295.518678 0.625E-03 0.594663 0.701E-02 0.008053 0.584E-04 15716.8125 + 38 -295.518665 0.615E-03 0.594959 0.689E-02 0.008048 0.573E-04 15802.7025 + 39 -295.518611 0.601E-03 0.594425 0.674E-02 0.008041 0.561E-04 15909.1139 + 40 -295.518800 0.614E-03 0.596397 0.687E-02 0.008060 0.572E-04 16029.4876 + 41 -295.518732 0.603E-03 0.595767 0.673E-02 0.008053 0.562E-04 16227.0991 + 42 -295.518759 0.589E-03 0.596149 0.658E-02 0.008055 0.549E-04 16382.7031 + 43 -295.518785 0.579E-03 0.596556 0.646E-02 0.008055 0.539E-04 16612.0339 + 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0.170E-02 0.008184 0.143E-04 33201.0758 + 625 -295.520044 0.152E-03 0.609549 0.170E-02 0.008184 0.143E-04 33229.5932 + 626 -295.520041 0.152E-03 0.609510 0.170E-02 0.008183 0.142E-04 33250.6153 + 627 -295.520049 0.152E-03 0.609607 0.170E-02 0.008184 0.142E-04 33276.5385 + 629 -295.520044 0.152E-03 0.609570 0.169E-02 0.008183 0.142E-04 33281.1814 + 630 -295.520038 0.152E-03 0.609501 0.169E-02 0.008183 0.142E-04 33288.5340 + 631 -295.520035 0.151E-03 0.609465 0.169E-02 0.008183 0.142E-04 33290.0319 + 632 -295.520033 0.151E-03 0.609443 0.168E-02 0.008183 0.141E-04 33303.2000 + 633 -295.520034 0.151E-03 0.609447 0.168E-02 0.008183 0.141E-04 33317.2350 + 634 -295.520039 0.151E-03 0.609487 0.168E-02 0.008183 0.141E-04 33329.4039 + 636 -295.520050 0.151E-03 0.609615 0.168E-02 0.008184 0.141E-04 33334.6140 + 637 -295.520042 0.151E-03 0.609532 0.168E-02 0.008183 0.141E-04 33344.3453 + 638 -295.520058 0.152E-03 0.609727 0.169E-02 0.008185 0.142E-04 33370.5152 + 639 -295.520068 0.152E-03 0.609811 0.169E-02 0.008186 0.142E-04 33403.9359 + 640 -295.520073 0.152E-03 0.609870 0.169E-02 0.008186 0.142E-04 33412.5995 + 641 -295.520067 0.152E-03 0.609814 0.169E-02 0.008186 0.142E-04 33418.5196 + 642 -295.520064 0.151E-03 0.609788 0.169E-02 0.008185 0.142E-04 33430.6812 + 643 -295.520065 0.151E-03 0.609790 0.168E-02 0.008185 0.141E-04 33437.8983 + 644 -295.520071 0.151E-03 0.609880 0.168E-02 0.008186 0.141E-04 33440.7332 + 645 -295.520080 0.151E-03 0.609982 0.168E-02 0.008187 0.141E-04 33467.8217 + 646 -295.520073 0.151E-03 0.609896 0.168E-02 0.008186 0.141E-04 33482.6334 + 648 -295.520084 0.151E-03 0.610023 0.168E-02 0.008187 0.141E-04 33493.4517 + 649 -295.520075 0.151E-03 0.609928 0.168E-02 0.008186 0.141E-04 33496.6529 + 650 -295.520090 0.151E-03 0.610114 0.169E-02 0.008187 0.141E-04 33508.7373 + 651 -295.520082 0.151E-03 0.610027 0.169E-02 0.008187 0.141E-04 33516.0329 + 652 -295.520085 0.151E-03 0.610085 0.169E-02 0.008187 0.141E-04 33517.6744 + 653 -295.520086 0.151E-03 0.610080 0.169E-02 0.008187 0.141E-04 33534.0492 + 656 -295.520074 0.150E-03 0.609961 0.168E-02 0.008186 0.140E-04 33564.2912 + 657 -295.520068 0.150E-03 0.609892 0.167E-02 0.008185 0.140E-04 33570.5261 + 658 -295.520064 0.150E-03 0.609860 0.167E-02 0.008185 0.140E-04 33580.3246 + 659 -295.520062 0.150E-03 0.609841 0.167E-02 0.008185 0.140E-04 33590.0445 + 661 -295.520052 0.149E-03 0.609715 0.167E-02 0.008184 0.139E-04 33619.2227 + 662 -295.520048 0.149E-03 0.609668 0.167E-02 0.008183 0.139E-04 33626.2624 + 663 -295.520051 0.149E-03 0.609712 0.166E-02 0.008184 0.139E-04 33640.7750 + 664 -295.520045 0.149E-03 0.609638 0.166E-02 0.008183 0.139E-04 33665.0751 + 666 -295.520035 0.149E-03 0.609539 0.166E-02 0.008182 0.139E-04 33678.1130 + 667 -295.520029 0.148E-03 0.609470 0.166E-02 0.008181 0.139E-04 33680.9917 + 668 -295.520035 0.148E-03 0.609566 0.166E-02 0.008182 0.138E-04 33690.2967 + 669 -295.520027 0.148E-03 0.609469 0.166E-02 0.008181 0.138E-04 33720.2122 + 672 -295.520003 0.148E-03 0.609182 0.166E-02 0.008179 0.138E-04 33742.1710 + 673 -295.520001 0.148E-03 0.609168 0.166E-02 0.008179 0.138E-04 33746.0922 + 674 -295.519993 0.148E-03 0.609082 0.166E-02 0.008178 0.138E-04 33757.7757 + 675 -295.519987 0.148E-03 0.609011 0.166E-02 0.008178 0.138E-04 33768.5117 + 677 -295.519988 0.148E-03 0.608994 0.165E-02 0.008178 0.138E-04 33777.3626 + 678 -295.519987 0.147E-03 0.608983 0.165E-02 0.008178 0.137E-04 33793.2722 + 679 -295.519979 0.147E-03 0.608889 0.165E-02 0.008177 0.137E-04 33806.4157 + 680 -295.519979 0.147E-03 0.608882 0.165E-02 0.008177 0.137E-04 33808.7349 + 681 -295.519973 0.147E-03 0.608812 0.165E-02 0.008177 0.137E-04 33819.8794 + 682 -295.519974 0.147E-03 0.608804 0.164E-02 0.008177 0.137E-04 33843.9363 + 683 -295.519975 0.147E-03 0.608821 0.164E-02 0.008177 0.137E-04 33859.7088 + 684 -295.519982 0.147E-03 0.608904 0.164E-02 0.008178 0.137E-04 33893.1174 + 685 -295.519984 0.146E-03 0.608930 0.164E-02 0.008178 0.137E-04 33900.2280 + 686 -295.519975 0.147E-03 0.608832 0.164E-02 0.008177 0.137E-04 33909.6106 + 687 -295.519970 0.146E-03 0.608778 0.164E-02 0.008177 0.136E-04 33920.4616 + 688 -295.519966 0.146E-03 0.608734 0.164E-02 0.008176 0.136E-04 33921.4660 + 689 -295.519964 0.146E-03 0.608709 0.163E-02 0.008176 0.136E-04 33930.0686 + 690 -295.519959 0.146E-03 0.608654 0.163E-02 0.008176 0.136E-04 33937.5122 + 691 -295.519955 0.146E-03 0.608606 0.163E-02 0.008175 0.136E-04 33944.2606 + 693 -295.519953 0.146E-03 0.608602 0.163E-02 0.008175 0.136E-04 33956.0222 + 694 -295.519947 0.146E-03 0.608541 0.163E-02 0.008174 0.136E-04 33970.0814 + 695 -295.519946 0.146E-03 0.608515 0.163E-02 0.008174 0.136E-04 33975.5091 + 696 -295.519953 0.146E-03 0.608625 0.163E-02 0.008175 0.136E-04 33981.9974 + 697 -295.519951 0.145E-03 0.608603 0.163E-02 0.008174 0.135E-04 33985.2766 + 698 -295.519950 0.145E-03 0.608602 0.163E-02 0.008174 0.135E-04 33999.4928 + 699 -295.519956 0.145E-03 0.608658 0.163E-02 0.008175 0.135E-04 34002.9371 + 700 -295.519952 0.145E-03 0.608608 0.162E-02 0.008175 0.135E-04 34019.9350 + 702 -295.519953 0.145E-03 0.608643 0.162E-02 0.008175 0.135E-04 34025.4834 + 703 -295.519961 0.143E-03 0.608782 0.161E-02 0.008175 0.133E-04 34029.8826 + 704 -295.519975 0.143E-03 0.608950 0.161E-02 0.008176 0.133E-04 34035.0403 + 705 -295.519973 0.143E-03 0.608923 0.161E-02 0.008176 0.133E-04 34044.6664 + 706 -295.519976 0.143E-03 0.608940 0.161E-02 0.008176 0.133E-04 34050.3786 + 707 -295.519980 0.143E-03 0.608982 0.161E-02 0.008177 0.133E-04 34077.1130 + 709 -295.519968 0.143E-03 0.608857 0.160E-02 0.008176 0.133E-04 34086.0997 + 710 -295.519972 0.143E-03 0.608904 0.160E-02 0.008176 0.133E-04 34111.5149 + 711 -295.519969 0.143E-03 0.608852 0.160E-02 0.008176 0.132E-04 34117.1549 + 712 -295.519969 0.142E-03 0.608850 0.160E-02 0.008176 0.132E-04 34131.0784 + 713 -295.519972 0.142E-03 0.608872 0.160E-02 0.008176 0.132E-04 34158.5571 + 715 -295.519973 0.142E-03 0.608884 0.159E-02 0.008176 0.132E-04 34163.8581 + 716 -295.519972 0.142E-03 0.608880 0.159E-02 0.008176 0.132E-04 34167.8234 + 717 -295.519967 0.141E-03 0.608824 0.159E-02 0.008175 0.131E-04 34181.4256 + 718 -295.519966 0.141E-03 0.608810 0.159E-02 0.008175 0.131E-04 34207.2116 + 719 -295.519962 0.141E-03 0.608769 0.158E-02 0.008175 0.131E-04 34233.3646 + 720 -295.519953 0.141E-03 0.608664 0.159E-02 0.008174 0.131E-04 34239.0436 + 721 -295.519945 0.141E-03 0.608576 0.159E-02 0.008173 0.131E-04 34241.2603 + 722 -295.519947 0.141E-03 0.608599 0.158E-02 0.008174 0.131E-04 34258.1518 + 724 -295.519945 0.141E-03 0.608576 0.158E-02 0.008173 0.131E-04 34260.6253 + 725 -295.519948 0.141E-03 0.608629 0.158E-02 0.008174 0.131E-04 34284.8835 + 726 -295.519949 0.141E-03 0.608632 0.158E-02 0.008174 0.131E-04 34295.7014 + 727 -295.519953 0.141E-03 0.608683 0.158E-02 0.008174 0.131E-04 34298.3124 + 728 -295.519955 0.140E-03 0.608713 0.158E-02 0.008174 0.130E-04 34309.7311 + 731 -295.519953 0.140E-03 0.608664 0.157E-02 0.008174 0.130E-04 34313.0578 + 732 -295.519947 0.140E-03 0.608601 0.157E-02 0.008174 0.130E-04 34315.5959 + 733 -295.519948 0.140E-03 0.608610 0.157E-02 0.008174 0.130E-04 34319.4837 + 734 -295.519941 0.140E-03 0.608523 0.157E-02 0.008173 0.130E-04 34337.4494 + 735 -295.519949 0.140E-03 0.608601 0.157E-02 0.008174 0.130E-04 34368.0286 + 737 -295.519950 0.139E-03 0.608624 0.156E-02 0.008174 0.129E-04 34371.2301 + 738 -295.519949 0.139E-03 0.608615 0.156E-02 0.008174 0.129E-04 34377.6828 + 739 -295.519949 0.139E-03 0.608606 0.156E-02 0.008174 0.129E-04 34385.8435 + 740 -295.519951 0.139E-03 0.608627 0.156E-02 0.008174 0.129E-04 34390.6702 + 741 -295.519954 0.139E-03 0.608656 0.156E-02 0.008175 0.129E-04 34415.3180 + 742 -295.519955 0.138E-03 0.608662 0.155E-02 0.008175 0.129E-04 34426.2965 + 743 -295.519952 0.138E-03 0.608637 0.155E-02 0.008174 0.129E-04 34429.3266 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.174359695319069E-003 + ------- + +.. >>>>> [ RES MEM : 8.460197 GB ] [ VIRT MEM : 20.349030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51528.047110 s ] [ CPU TIME: 6556688.622198 s ] <<<<< .. + +* Number of generators 5242869 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.251751 GB ] [ VIRT MEM : 20.145882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51528.192163 s ] [ CPU TIME: 6556689.941524 s ] <<<<< .. + +* Number of selectors 5242869 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9422495155913456 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.45064408 +# PT2 -0.06930829 0.00013825 +# rPT2 -0.06874633 0.00013713 +# +# E+PT2 -295.51995237 0.00013825 +# E+rPT2 -295.51939042 0.00013713 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.923121910200370E-003 + E = -295.450644084951 + Variance = 0.608636904128349 +/- 1.552057196052522E-003 + PT norm = 9.041216563781153E-002 +/- 7.107217052063032E-005 + PT2 = -6.930828872009212E-002 +/- 1.382517361652907E-004 + rPT2 = -6.874633147885037E-002 +/- 1.371307798455338E-004 + E+PT2 = -295.519952373671 +/- 1.382517361652907E-004 + E+rPT2 = -295.519390416430 +/- 1.371307798455338E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.71190112495 + Vee = 312.261170814949 + Vecp = 0.000000000000000E+000 + T = 295.142411842036 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0770 -295.57434056 + -0.0856 -295.57216850 + -0.0944 -295.57158810 + -0.1036 -295.57131813 + -0.1140 -295.57092866 + -0.1267 -295.57037319 + -0.1442 -295.56866847 + =========== =================== + +* Number of unique alpha determinants 575524 +* Number of unique beta determinants 575558 + +.. >>>>> [ RES MEM : 7.197453 GB ] [ VIRT MEM : 20.376987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51937.182450 s ] [ CPU TIME: 6603040.344582 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.70870953425765 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4506440850 0.003923 0.175E-02 + 1 -295.4646646156 0.003663 0.228E-03 + 2 -295.4650427681 0.003803 0.200E-04 + 3 -295.4651084165 0.003867 0.285E-05 + 4 -295.4651259884 0.003881 0.836E-06 + 5 -295.4651319898 0.003876 0.283E-06 + 6 -295.4651339249 0.003875 0.815E-07 + 7 -295.4651344827 0.003876 0.208E-07 + 8 -295.4651346136 0.003876 0.512E-08 + 9 -295.4651346443 0.003876 0.133E-08 + 10 -295.4651346521 0.003877 0.381E-09 + 11 -295.4651346545 0.003877 0.115E-09 + 12 -295.4651346552 0.003877 0.341E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.010326 GB ] [ VIRT MEM : 34.384808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57059.439362 s ] [ CPU TIME: 7187927.990633 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.057144 GB ] [ VIRT MEM : 20.205101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57060.653083 s ] [ CPU TIME: 7187938.142967 s ] <<<<< .. + +* Energy of state 1 -295.4651346551952 +* S^2 of state 1 0.3877314185878857E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.047680 GB ] [ VIRT MEM : 20.205101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57128.290187 s ] [ CPU TIME: 7188526.143196 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.517246 GB ] [ VIRT MEM : 18.581554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57131.599823 s ] [ CPU TIME: 7188730.454257 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4651346551952 + +.. >>>>> [ RES MEM : 8.162502 GB ] [ VIRT MEM : 20.347198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57135.724754 s ] [ CPU TIME: 7189152.406175 s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.162502 GB ] [ VIRT MEM : 20.347198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57135.952879 s ] [ CPU TIME: 7189152.634157 s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 +* Number of tasks 11075322 +* Number of fragmented tasks 10694 +* Number of threads for PT2 128 +* Memory (Gb) 46.03387527223676 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 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87038.6403 + 1326 -295.525908 0.122E-03 0.546125 0.136E-02 0.007014 0.113E-04 87057.3898 + 1327 -295.525911 0.122E-03 0.546165 0.136E-02 0.007014 0.113E-04 87074.0865 + 1329 -295.525908 0.122E-03 0.546133 0.136E-02 0.007013 0.113E-04 87082.0173 + 1330 -295.525905 0.122E-03 0.546099 0.136E-02 0.007013 0.113E-04 87099.9305 + 1331 -295.525910 0.122E-03 0.546154 0.136E-02 0.007014 0.113E-04 87120.3713 + 1333 -295.525909 0.122E-03 0.546144 0.136E-02 0.007014 0.113E-04 87124.2832 + 1334 -295.525911 0.122E-03 0.546162 0.136E-02 0.007014 0.113E-04 87133.2222 + 1335 -295.525913 0.121E-03 0.546191 0.136E-02 0.007014 0.113E-04 87146.1167 + 1336 -295.525913 0.121E-03 0.546182 0.136E-02 0.007014 0.113E-04 87165.3703 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.013875612183324E-003 + ------- + +.. >>>>> [ RES MEM : 13.542473 GB ] [ VIRT MEM : 26.047188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144346.232771 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485745 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.542473 GB ] [ VIRT MEM : 26.047188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 144346.472812 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485745 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9495574860499605 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.46513466 +# PT2 -0.06077786 0.00012141 +# rPT2 -0.06035454 0.00012056 +# +# E+PT2 -295.52591252 0.00012141 +# E+rPT2 -295.52548920 0.00012056 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.877314185878857E-003 + E = -295.465134655195 + Variance = 0.546182459445699 +/- 1.355223116903965E-003 + PT norm = 8.374888424440843E-002 +/- 6.738086569839347E-005 + PT2 = -6.077786091599458E-002 +/- 1.214104566726123E-004 + rPT2 = -6.035454166810416E-002 +/- 1.205648299521240E-004 + E+PT2 = -295.525912516111 +/- 1.214104566726123E-004 + E+rPT2 = -295.525489196863 +/- 1.205648299521240E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.74213983950 + Vee = 312.241687156583 + Vecp = 0.000000000000000E+000 + T = 295.177643644708 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0687 -295.56935220 + -0.0770 -295.57161465 + -0.0856 -295.57140220 + -0.0944 -295.57126754 + -0.1036 -295.57116710 + -0.1140 -295.57092472 + -0.1267 -295.57051127 + =========== =================== + +* Number of unique alpha determinants 982122 +* Number of unique beta determinants 982051 + +.. >>>>> [ RES MEM : 12.507294 GB ] [ VIRT MEM : 27.143555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146315.704685 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.53023714944720 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4651346552 0.003877 0.164E-02 + 1 -295.4785693058 0.003478 0.205E-03 + 2 -295.4789380287 0.003603 0.200E-04 + 3 -295.4789997221 0.003656 0.269E-05 + 4 -295.4790157716 0.003664 0.767E-06 + 5 -295.4790212482 0.003656 0.265E-06 + 6 -295.4790231525 0.003653 0.872E-07 + 7 -295.4790237807 0.003654 0.250E-07 + 8 -295.4790239459 0.003654 0.636E-08 + 9 -295.4790239858 0.003654 0.166E-08 + 10 -295.4790239961 0.003655 0.472E-09 + 11 -295.4790239990 0.003655 0.143E-09 + 12 -295.4790239999 0.003655 0.442E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.274147 GB ] [ VIRT MEM : 55.331070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153352.929355 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.367840 GB ] [ VIRT MEM : 26.971676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153355.086222 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -295.4790239999148 +* S^2 of state 1 0.3654990747791450E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.360401 GB ] [ VIRT MEM : 26.971676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153485.103239 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971487 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.500328 GB ] [ VIRT MEM : 24.280308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153492.123767 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971487 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4790239999148 + +.. >>>>> [ RES MEM : 14.785965 GB ] [ VIRT MEM : 27.721729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153503.919674 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971487 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.785965 GB ] [ VIRT MEM : 27.721729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153504.364202 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971487 +* pt2_n_tasks_max 870 +* Number of tasks 21591482 +* Number of fragmented tasks 11480 +* Number of threads for PT2 128 +* Memory (Gb) 47.17723402563482 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.533769 0.458E-02 0.509760 0.485E-01 0.006102 0.423E-03 1549.6470 + 4 -295.532492 0.336E-02 0.494893 0.362E-01 0.005994 0.306E-03 1902.6626 + 5 -295.533650 0.282E-02 0.507908 0.307E-01 0.006100 0.257E-03 2192.9963 + 6 -295.532485 0.258E-02 0.494464 0.285E-01 0.006000 0.230E-03 2507.4585 + 7 -295.531472 0.240E-02 0.481316 0.274E-01 0.005928 0.208E-03 2703.0226 + 8 -295.532055 0.215E-02 0.487844 0.245E-01 0.005981 0.188E-03 2976.5619 + 9 -295.531808 0.190E-02 0.484305 0.218E-01 0.005966 0.165E-03 3241.7987 + 10 -295.532495 0.184E-02 0.491166 0.207E-01 0.006035 0.164E-03 3305.5144 + 11 -295.532167 0.170E-02 0.487923 0.190E-01 0.006004 0.152E-03 3337.5352 + 12 -295.533070 0.180E-02 0.497152 0.197E-01 0.006093 0.166E-03 3490.7181 + 13 -295.533466 0.169E-02 0.501226 0.185E-01 0.006132 0.156E-03 3525.9742 + 14 -295.533541 0.156E-02 0.503613 0.172E-01 0.006125 0.144E-03 3689.8279 + 15 -295.533975 0.151E-02 0.508906 0.168E-01 0.006161 0.139E-03 3827.6255 + 16 -295.534275 0.145E-02 0.512073 0.161E-01 0.006191 0.133E-03 3837.5398 + 17 -295.534147 0.136E-02 0.511221 0.151E-01 0.006173 0.126E-03 3895.4247 + 18 -295.534357 0.130E-02 0.513988 0.145E-01 0.006189 0.120E-03 3972.2909 + 19 -295.534694 0.128E-02 0.517209 0.141E-01 0.006224 0.119E-03 4154.5137 + 20 -295.534916 0.123E-02 0.519663 0.136E-01 0.006244 0.114E-03 4323.5275 + 21 -295.534793 0.118E-02 0.518401 0.130E-01 0.006231 0.109E-03 4382.3942 + 22 -295.534734 0.112E-02 0.517520 0.124E-01 0.006227 0.104E-03 4389.2804 + 23 -295.534781 0.108E-02 0.518829 0.119E-01 0.006223 0.996E-04 4439.2295 + 24 -295.534540 0.106E-02 0.516133 0.118E-01 0.006202 0.978E-04 4510.7431 + 25 -295.534572 0.102E-02 0.516076 0.113E-01 0.006209 0.940E-04 4558.7791 + 26 -295.534306 0.101E-02 0.513746 0.110E-01 0.006179 0.949E-04 4585.2458 + 27 -295.534148 0.980E-03 0.511857 0.107E-01 0.006165 0.925E-04 4730.2283 + 28 -295.534268 0.952E-03 0.513399 0.105E-01 0.006173 0.895E-04 4857.0700 + 29 -295.533951 0.972E-03 0.509601 0.108E-01 0.006148 0.900E-04 4965.5407 + 30 -295.533648 0.987E-03 0.506076 0.110E-01 0.006121 0.910E-04 5068.0464 + 31 -295.533544 0.960E-03 0.505520 0.107E-01 0.006106 0.893E-04 5114.4199 + 32 -295.533605 0.932E-03 0.505978 0.103E-01 0.006114 0.868E-04 5199.4220 + 33 -295.533302 0.949E-03 0.502755 0.105E-01 0.006085 0.886E-04 5263.0737 + 34 -295.533095 0.944E-03 0.500398 0.105E-01 0.006067 0.879E-04 5394.4761 + 35 -295.532894 0.939E-03 0.498224 0.104E-01 0.006048 0.875E-04 5430.9504 + 36 -295.533028 0.921E-03 0.499828 0.102E-01 0.006058 0.855E-04 5477.7590 + 37 -295.533128 0.901E-03 0.500940 0.999E-02 0.006068 0.837E-04 5518.0723 + 38 -295.533610 0.100E-02 0.506765 0.114E-01 0.006108 0.914E-04 5549.3899 + 39 -295.533521 0.982E-03 0.505336 0.112E-01 0.006105 0.890E-04 5616.9014 + 40 -295.533451 0.959E-03 0.504375 0.109E-01 0.006100 0.869E-04 5649.9571 + 41 -295.533348 0.940E-03 0.503666 0.107E-01 0.006087 0.857E-04 5720.4479 + 42 -295.533455 0.924E-03 0.505075 0.105E-01 0.006095 0.839E-04 5817.6728 + 43 -295.533421 0.903E-03 0.504683 0.103E-01 0.006092 0.820E-04 5903.9301 + 44 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0.499465 0.808E-02 0.006047 0.666E-04 6452.2363 + 60 -295.532869 0.702E-03 0.498601 0.788E-02 0.006043 0.647E-04 6477.1793 + 61 -295.532822 0.692E-03 0.498224 0.776E-02 0.006037 0.639E-04 6488.4129 + 62 -295.532824 0.681E-03 0.498395 0.763E-02 0.006036 0.629E-04 6519.4940 + 63 -295.532784 0.671E-03 0.498231 0.751E-02 0.006030 0.621E-04 6568.9674 + 64 -295.532781 0.661E-03 0.498081 0.740E-02 0.006031 0.612E-04 6576.5649 + 65 -295.532700 0.655E-03 0.497123 0.734E-02 0.006024 0.606E-04 6578.2036 + 67 -295.532754 0.638E-03 0.497506 0.713E-02 0.006031 0.591E-04 6608.8779 + 68 -295.532679 0.633E-03 0.496573 0.709E-02 0.006024 0.586E-04 6634.1164 + 69 -295.532653 0.624E-03 0.496136 0.700E-02 0.006024 0.577E-04 6667.8838 + 71 -295.532659 0.608E-03 0.496319 0.683E-02 0.006023 0.563E-04 6714.7703 + 72 -295.532608 0.602E-03 0.495621 0.677E-02 0.006020 0.556E-04 6721.7513 + 74 -295.532547 0.589E-03 0.494913 0.660E-02 0.006014 0.546E-04 6755.6011 + 75 -295.532495 0.583E-03 0.494247 0.655E-02 0.006010 0.540E-04 6788.3382 + 76 -295.532489 0.575E-03 0.494196 0.646E-02 0.006010 0.533E-04 6810.0601 + 77 -295.532411 0.573E-03 0.493195 0.646E-02 0.006004 0.529E-04 6845.5441 + 78 -295.532424 0.566E-03 0.493249 0.637E-02 0.006006 0.523E-04 6892.3181 + 80 -295.532434 0.556E-03 0.493319 0.627E-02 0.006007 0.512E-04 6932.6016 + 82 -295.532391 0.543E-03 0.492805 0.613E-02 0.006003 0.501E-04 6983.3957 + 84 -295.532399 0.533E-03 0.492836 0.601E-02 0.006004 0.492E-04 7017.9562 + 85 -295.532431 0.528E-03 0.493139 0.595E-02 0.006007 0.487E-04 7021.3948 + 86 -295.532442 0.519E-03 0.493367 0.586E-02 0.006007 0.478E-04 7070.6758 + 87 -295.532537 0.521E-03 0.494233 0.585E-02 0.006018 0.483E-04 7108.6280 + 89 -295.532433 0.517E-03 0.493027 0.581E-02 0.006008 0.479E-04 7134.1842 + 91 -295.532388 0.513E-03 0.492452 0.576E-02 0.006004 0.475E-04 7156.8538 + 92 -295.532304 0.513E-03 0.491571 0.576E-02 0.005996 0.474E-04 7197.6709 + 93 -295.532240 0.511E-03 0.490866 0.574E-02 0.005990 0.473E-04 7228.7985 + 94 -295.532235 0.506E-03 0.490704 0.568E-02 0.005991 0.468E-04 7245.5145 + 96 -295.532268 0.500E-03 0.490886 0.560E-02 0.005996 0.464E-04 7283.3051 + 97 -295.532232 0.496E-03 0.490433 0.556E-02 0.005993 0.460E-04 7314.8767 + 98 -295.532211 0.491E-03 0.490271 0.551E-02 0.005990 0.456E-04 7332.3216 + 100 -295.532144 0.488E-03 0.489572 0.548E-02 0.005983 0.453E-04 7338.9087 + 101 -295.532112 0.485E-03 0.489216 0.544E-02 0.005980 0.449E-04 7381.5237 + 103 -295.532158 0.484E-03 0.489869 0.544E-02 0.005984 0.448E-04 7401.6145 + 104 -295.532201 0.481E-03 0.490483 0.542E-02 0.005986 0.444E-04 7425.6967 + 105 -295.532177 0.477E-03 0.490285 0.537E-02 0.005984 0.441E-04 7477.8006 + 107 -295.532069 0.474E-03 0.489016 0.534E-02 0.005975 0.437E-04 7489.2502 + 109 -295.532032 0.466E-03 0.488574 0.525E-02 0.005972 0.430E-04 7506.3267 + 110 -295.532147 0.476E-03 0.489780 0.534E-02 0.005983 0.440E-04 7508.8827 + 111 -295.532145 0.471E-03 0.489807 0.529E-02 0.005982 0.436E-04 7555.8027 + 112 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-295.531845 0.114E-03 0.487944 0.128E-02 0.005945 0.105E-04 15826.3926 + 1809 -295.531864 0.113E-03 0.488150 0.127E-02 0.005946 0.104E-04 15835.4500 + 1835 -295.531882 0.112E-03 0.488352 0.127E-02 0.005948 0.103E-04 15850.1581 + 1845 -295.531892 0.112E-03 0.488466 0.127E-02 0.005949 0.103E-04 15868.9608 + 1854 -295.531897 0.112E-03 0.488521 0.126E-02 0.005949 0.103E-04 15874.5299 + 1864 -295.531885 0.111E-03 0.488399 0.126E-02 0.005948 0.102E-04 15876.0318 + 1866 -295.531886 0.111E-03 0.488399 0.126E-02 0.005948 0.102E-04 15885.8085 + 1916 -295.531885 0.110E-03 0.488375 0.124E-02 0.005949 0.101E-04 15888.1205 + 1918 -295.531884 0.110E-03 0.488361 0.124E-02 0.005948 0.101E-04 15910.2382 + 1931 -295.531896 0.109E-03 0.488479 0.122E-02 0.005950 0.998E-05 15913.8818 + 1956 -295.531882 0.108E-03 0.488319 0.121E-02 0.005948 0.990E-05 15932.9839 + 1983 -295.531869 0.106E-03 0.488193 0.120E-02 0.005947 0.979E-05 15946.2060 + 1987 -295.531875 0.106E-03 0.488256 0.120E-02 0.005948 0.979E-05 15956.7225 + 1996 -295.531889 0.106E-03 0.488389 0.120E-02 0.005949 0.980E-05 15965.2365 + 1999 -295.531895 0.106E-03 0.488462 0.120E-02 0.005950 0.979E-05 15966.3209 + 2011 -295.531904 0.106E-03 0.488577 0.120E-02 0.005950 0.980E-05 15976.9618 + 2055 -295.531898 0.105E-03 0.488501 0.119E-02 0.005950 0.971E-05 15995.4566 + 2056 -295.531896 0.105E-03 0.488476 0.119E-02 0.005950 0.970E-05 16036.0644 + 2150 -295.531877 0.103E-03 0.488283 0.116E-02 0.005948 0.947E-05 16039.4661 + 2164 -295.531885 0.102E-03 0.488364 0.116E-02 0.005949 0.942E-05 16042.9901 + 2178 -295.531891 0.102E-03 0.488458 0.115E-02 0.005949 0.940E-05 16044.1401 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.949447877259683E-003 + ------- + +.. >>>>> [ RES MEM : 19.423290 GB ] [ VIRT MEM : 33.095352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169625.049842 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971487 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.423290 GB ] [ VIRT MEM : 33.095352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169625.526555 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971487 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9562948541351992 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.47902400 +# PT2 -0.05287233 0.00010195 +# rPT2 -0.05255963 0.00010135 +# +# E+PT2 -295.53189633 0.00010195 +# E+rPT2 -295.53158363 0.00010135 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.654990747791450E-003 + E = -295.479023999915 + Variance = 0.488511626430617 +/- 1.150756063665094E-003 + PT norm = 7.713266413951797E-002 +/- 6.077292896076648E-005 + PT2 = -5.287232971905585E-002 +/- 1.019543088367697E-004 + rPT2 = -5.255962894619236E-002 +/- 1.013513244148722E-004 + E+PT2 = -295.531896329634 +/- 1.019543088367697E-004 + E+rPT2 = -295.531583628861 +/- 1.013513244148722E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.77016960605 + Vee = 312.222041187911 + Vecp = 0.000000000000000E+000 + T = 295.211430035204 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0604 -295.57267724 + -0.0687 -295.57108137 + -0.0770 -295.57174569 + -0.0856 -295.57157428 + -0.0944 -295.57144184 + -0.1036 -295.57133387 + -0.1140 -295.57112278 + =========== =================== + +* Number of unique alpha determinants 1702941 +* Number of unique beta determinants 1702911 + +.. >>>>> [ RES MEM : 24.063950 GB ] [ VIRT MEM : 41.119286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170832.728962 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.68876852840185 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4790239999 0.003655 0.150E-02 + 1 -295.4915183625 0.003145 0.174E-03 + 2 -295.4918721991 0.003257 0.188E-04 + 3 -295.4919286744 0.003299 0.259E-05 + 4 -295.4919435115 0.003303 0.681E-06 + 5 -295.4919483591 0.003294 0.233E-06 + 6 -295.4919500488 0.003291 0.848E-07 + 7 -295.4919506718 0.003291 0.284E-07 + 8 -295.4919508628 0.003291 0.796E-08 + 9 -295.4919509139 0.003291 0.218E-08 + 10 -295.4919509275 0.003291 0.623E-09 + 11 -295.4919509314 0.003291 0.186E-09 + 12 -295.4919509326 0.003292 0.580E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 71.576145 GB ] [ VIRT MEM : 97.494301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180952.064591 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.763588 GB ] [ VIRT MEM : 40.775532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180956.590620 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -295.4919509325806 +* S^2 of state 1 0.3291501612856657E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.756718 GB ] [ VIRT MEM : 40.775532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181231.392575 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942962 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.766991 GB ] [ VIRT MEM : 35.380260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181245.317995 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942962 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4919509325806 + +.. >>>>> [ RES MEM : 28.112064 GB ] [ VIRT MEM : 42.091206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181268.383259 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942962 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.112064 GB ] [ VIRT MEM : 42.091206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181269.320636 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942962 +* pt2_n_tasks_max 870 +* Number of tasks 42600545 +* Number of fragmented tasks 12462 +* Number of threads for PT2 128 +* Memory (Gb) 49.46395122162998 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.539109 0.252E-02 0.453250 0.312E-01 0.005131 0.207E-03 3108.8621 + 4 -295.538020 0.206E-02 0.441116 0.247E-01 0.005028 0.179E-03 3839.8073 + 5 -295.537330 0.173E-02 0.433693 0.203E-01 0.004958 0.155E-03 4393.0435 + 6 -295.538424 0.180E-02 0.443051 0.191E-01 0.005082 0.180E-03 5032.6587 + 7 -295.538045 0.156E-02 0.440478 0.162E-01 0.005036 0.159E-03 5491.7530 + 8 -295.537118 0.165E-02 0.430314 0.174E-01 0.004951 0.162E-03 6077.5845 + 9 -295.537288 0.146E-02 0.431249 0.153E-01 0.004977 0.144E-03 6614.9698 + 10 -295.537674 0.136E-02 0.434794 0.142E-01 0.005022 0.137E-03 6682.7552 + 11 -295.537101 0.136E-02 0.428160 0.144E-01 0.004971 0.134E-03 6798.5061 + 12 -295.537396 0.127E-02 0.431237 0.135E-01 0.005000 0.125E-03 7164.6903 + 13 -295.537374 0.117E-02 0.431404 0.124E-01 0.004995 0.115E-03 7266.4212 + 14 -295.537673 0.112E-02 0.433697 0.117E-01 0.005029 0.112E-03 7531.8861 + 15 -295.537559 0.105E-02 0.433337 0.109E-01 0.005010 0.106E-03 7711.9816 + 16 -295.537925 0.105E-02 0.436946 0.108E-01 0.005047 0.107E-03 7761.1054 + 17 -295.537521 0.107E-02 0.432330 0.112E-01 0.005011 0.107E-03 7867.2572 + 18 -295.537726 0.103E-02 0.434319 0.107E-01 0.005033 0.103E-03 8117.7648 + 19 -295.537847 0.981E-03 0.434956 0.102E-01 0.005049 0.989E-04 8485.5769 + 20 -295.537908 0.932E-03 0.435904 0.969E-02 0.005052 0.938E-04 8871.7491 + 21 -295.537671 0.918E-03 0.433711 0.947E-02 0.005026 0.928E-04 8905.7541 + 22 -295.537393 0.923E-03 0.430328 0.969E-02 0.005003 0.920E-04 9016.8435 + 23 -295.537379 0.882E-03 0.430748 0.927E-02 0.004997 0.880E-04 9070.2209 + 24 -295.537360 0.844E-03 0.430361 0.888E-02 0.004996 0.843E-04 9256.4159 + 25 -295.537139 0.840E-03 0.427942 0.886E-02 0.004975 0.837E-04 9322.4891 + 26 -295.536720 0.911E-03 0.423324 0.971E-02 0.004936 0.895E-04 9400.0620 + 27 -295.536637 0.881E-03 0.422435 0.938E-02 0.004928 0.865E-04 9750.2812 + 28 -295.536624 0.850E-03 0.422307 0.905E-02 0.004926 0.835E-04 10020.8851 + 29 -295.536569 0.822E-03 0.421965 0.874E-02 0.004919 0.810E-04 10261.4772 + 30 -295.536339 0.827E-03 0.419382 0.884E-02 0.004897 0.810E-04 10514.4234 + 31 -295.536241 0.806E-03 0.418400 0.861E-02 0.004887 0.791E-04 10586.9713 + 32 -295.536542 0.838E-03 0.421850 0.903E-02 0.004913 0.811E-04 10827.3576 + 33 -295.536380 0.827E-03 0.420073 0.891E-02 0.004897 0.801E-04 10958.5632 + 34 -295.536420 0.803E-03 0.420753 0.867E-02 0.004900 0.777E-04 11207.0730 + 35 -295.536926 0.930E-03 0.427054 0.105E-01 0.004940 0.859E-04 11273.9404 + 36 -295.536919 0.904E-03 0.426877 0.102E-01 0.004940 0.835E-04 11371.5780 + 37 -295.536857 0.882E-03 0.425887 0.100E-01 0.004937 0.813E-04 11492.7496 + 38 -295.536657 0.881E-03 0.423806 0.996E-02 0.004917 0.816E-04 11543.6966 + 39 -295.536648 0.858E-03 0.423418 0.971E-02 0.004919 0.795E-04 11605.8707 + 40 -295.536800 0.850E-03 0.425164 0.960E-02 0.004933 0.789E-04 11692.0337 + 41 -295.536753 0.830E-03 0.424621 0.937E-02 0.004929 0.770E-04 11860.1283 + 42 -295.536678 0.813E-03 0.423891 0.918E-02 0.004921 0.756E-04 11964.9729 + 43 -295.536688 0.794E-03 0.424138 0.896E-02 0.004920 0.738E-04 12165.7517 + 44 -295.536833 0.789E-03 0.425476 0.886E-02 0.004936 0.738E-04 12208.3229 + 45 -295.536881 0.773E-03 0.425986 0.867E-02 0.004941 0.723E-04 12349.1557 + 46 -295.536886 0.756E-03 0.426276 0.849E-02 0.004939 0.707E-04 12366.6994 + 47 -295.536867 0.740E-03 0.425919 0.831E-02 0.004938 0.692E-04 12553.2050 + 48 -295.536751 0.733E-03 0.424339 0.828E-02 0.004930 0.681E-04 12605.7167 + 49 -295.536664 0.723E-03 0.423285 0.818E-02 0.004922 0.671E-04 12689.5059 + 50 -295.536741 0.712E-03 0.424213 0.807E-02 0.004929 0.661E-04 12815.8084 + 51 -295.536742 0.698E-03 0.424024 0.791E-02 0.004931 0.648E-04 12909.2441 + 52 -295.536858 0.695E-03 0.425257 0.786E-02 0.004942 0.645E-04 12963.7381 + 53 -295.536829 0.682E-03 0.424883 0.772E-02 0.004940 0.633E-04 13005.9036 + 54 -295.536906 0.674E-03 0.425700 0.761E-02 0.004948 0.626E-04 13077.3920 + 55 -295.536793 0.670E-03 0.424492 0.757E-02 0.004937 0.622E-04 13132.8697 + 56 -295.536883 0.664E-03 0.425572 0.751E-02 0.004944 0.616E-04 13170.2579 + 57 -295.536791 0.658E-03 0.424636 0.743E-02 0.004935 0.612E-04 13177.2272 + 58 -295.536814 0.647E-03 0.424996 0.731E-02 0.004936 0.602E-04 13248.0940 + 59 -295.536807 0.636E-03 0.424755 0.719E-02 0.004937 0.592E-04 13261.6959 + 60 -295.536729 0.630E-03 0.424059 0.710E-02 0.004928 0.588E-04 13300.9137 + 61 -295.536655 0.624E-03 0.423298 0.703E-02 0.004921 0.583E-04 13345.3311 + 62 -295.536556 0.622E-03 0.422156 0.701E-02 0.004912 0.580E-04 13419.4711 + 63 -295.536572 0.612E-03 0.422496 0.690E-02 0.004913 0.570E-04 13493.9821 + 64 -295.536497 0.607E-03 0.421858 0.682E-02 0.004904 0.568E-04 13517.3484 + 67 -295.536581 0.593E-03 0.423244 0.668E-02 0.004908 0.552E-04 13577.0350 + 68 -295.536456 0.597E-03 0.421879 0.672E-02 0.004896 0.557E-04 13628.3742 + 69 -295.536522 0.592E-03 0.422479 0.665E-02 0.004903 0.553E-04 13689.1310 + 71 -295.536600 0.577E-03 0.423432 0.649E-02 0.004910 0.539E-04 13796.7607 + 73 -295.536681 0.567E-03 0.424424 0.638E-02 0.004916 0.528E-04 13836.9486 + 74 -295.536639 0.561E-03 0.423998 0.631E-02 0.004912 0.523E-04 13916.8664 + 75 -295.536519 0.566E-03 0.422570 0.639E-02 0.004902 0.526E-04 13968.3182 + 76 -295.536699 0.587E-03 0.424427 0.657E-02 0.004920 0.548E-04 14008.4115 + 77 -295.536806 0.589E-03 0.425640 0.660E-02 0.004929 0.549E-04 14082.8370 + 78 -295.536843 0.583E-03 0.425975 0.652E-02 0.004933 0.544E-04 14136.5371 + 80 -295.536965 0.574E-03 0.427170 0.641E-02 0.004946 0.537E-04 14201.2380 + 81 -295.536966 0.566E-03 0.427064 0.633E-02 0.004947 0.530E-04 14264.7481 + 82 -295.537034 0.564E-03 0.428061 0.633E-02 0.004951 0.526E-04 14305.5406 + 84 -295.537051 0.550E-03 0.428397 0.618E-02 0.004951 0.513E-04 14370.5901 + 85 -295.537002 0.546E-03 0.427882 0.613E-02 0.004946 0.510E-04 14432.6139 + 86 -295.537131 0.555E-03 0.429233 0.621E-02 0.004959 0.519E-04 14533.2455 + 87 -295.537109 0.549E-03 0.428798 0.615E-02 0.004958 0.513E-04 14543.6482 + 89 -295.537262 0.553E-03 0.430651 0.623E-02 0.004971 0.513E-04 14626.1375 + 90 -295.537209 0.549E-03 0.430031 0.620E-02 0.004967 0.509E-04 14641.3057 + 91 -295.537220 0.543E-03 0.430227 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34176.5361 + 2493 -295.537313 0.979E-04 0.432019 0.112E-02 0.004966 0.887E-05 34179.8752 + 2512 -295.537311 0.975E-04 0.432009 0.112E-02 0.004966 0.884E-05 34181.9786 + 2523 -295.537306 0.973E-04 0.431950 0.112E-02 0.004965 0.882E-05 34214.7192 + 2526 -295.537305 0.972E-04 0.431944 0.111E-02 0.004965 0.881E-05 34230.3525 + 2569 -295.537310 0.961E-04 0.432023 0.110E-02 0.004966 0.872E-05 34238.8928 + 2570 -295.537307 0.961E-04 0.431995 0.110E-02 0.004965 0.872E-05 34271.8158 + 2579 -295.537298 0.959E-04 0.431887 0.110E-02 0.004965 0.870E-05 34278.9717 + 2593 -295.537295 0.957E-04 0.431842 0.110E-02 0.004964 0.868E-05 34303.9543 + 2596 -295.537294 0.956E-04 0.431828 0.110E-02 0.004964 0.868E-05 34316.4926 + 2606 -295.537290 0.954E-04 0.431760 0.109E-02 0.004964 0.866E-05 34326.3175 + 2627 -295.537297 0.951E-04 0.431848 0.109E-02 0.004965 0.863E-05 34350.7342 + 2631 -295.537298 0.949E-04 0.431874 0.109E-02 0.004965 0.861E-05 34356.9092 + 2659 -295.537302 0.947E-04 0.431904 0.108E-02 0.004965 0.860E-05 34373.7704 + 2674 -295.537303 0.947E-04 0.431907 0.108E-02 0.004965 0.859E-05 34401.9274 + 2710 -295.537322 0.935E-04 0.432090 0.107E-02 0.004967 0.849E-05 34430.0083 + 2717 -295.537320 0.934E-04 0.432053 0.107E-02 0.004967 0.848E-05 34436.1760 + 2738 -295.537316 0.930E-04 0.432001 0.106E-02 0.004967 0.845E-05 34485.1359 + 2758 -295.537324 0.927E-04 0.432109 0.106E-02 0.004968 0.842E-05 34495.2385 + 2779 -295.537326 0.924E-04 0.432134 0.106E-02 0.004968 0.839E-05 34512.8431 + 2784 -295.537317 0.923E-04 0.432032 0.106E-02 0.004967 0.838E-05 34524.0318 + 2798 -295.537322 0.921E-04 0.432067 0.106E-02 0.004968 0.837E-05 34546.0378 + 2824 -295.537306 0.919E-04 0.431868 0.105E-02 0.004966 0.834E-05 34560.6291 + 2848 -295.537307 0.913E-04 0.431877 0.105E-02 0.004966 0.829E-05 34592.5055 + 2855 -295.537305 0.911E-04 0.431859 0.104E-02 0.004966 0.828E-05 34614.8107 + 2885 -295.537310 0.907E-04 0.431891 0.104E-02 0.004967 0.824E-05 34632.9358 + 2886 -295.537309 0.907E-04 0.431876 0.104E-02 0.004967 0.824E-05 34718.2637 + 2984 -295.537289 0.891E-04 0.431663 0.102E-02 0.004965 0.809E-05 34720.5996 + 2999 -295.537291 0.887E-04 0.431686 0.102E-02 0.004965 0.806E-05 34722.2985 + 3002 -295.537291 0.887E-04 0.431683 0.102E-02 0.004965 0.806E-05 34727.0645 + 3006 -295.537296 0.886E-04 0.431745 0.102E-02 0.004966 0.805E-05 34728.7416 + 3010 -295.537299 0.886E-04 0.431770 0.101E-02 0.004966 0.805E-05 34730.9730 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.966354822483947E-003 + ------- + +.. >>>>> [ RES MEM : 31.318027 GB ] [ VIRT MEM : 47.288845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216201.418635 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942962 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.318027 GB ] [ VIRT MEM : 47.288845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216202.391185 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942962 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9626434700387464 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.49195093 +# PT2 -0.04535431 0.00008843 +# rPT2 -0.04513018 0.00008799 +# +# E+PT2 -295.53730524 0.00008843 +# E+rPT2 -295.53708111 0.00008799 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 3.291501612856657E-003 + E = -295.491950932581 + Variance = 0.431848314462545 +/- 1.012468512253519E-003 + PT norm = 7.047236921293300E-002 +/- 5.699478331838697E-005 + PT2 = -4.535430877662894E-002 +/- 8.843020193559579E-005 + rPT2 = -4.513017630788273E-002 +/- 8.799319649981318E-005 + E+PT2 = -295.537305241357 +/- 8.843020193559579E-005 + E+rPT2 = -295.537081108889 +/- 8.799319649981318E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.79441013959 + Vee = 312.202480961450 + Vecp = 0.000000000000000E+000 + T = 295.242303862543 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0526 -295.57047553 + -0.0604 -295.57150540 + -0.0687 -295.57103494 + -0.0770 -295.57146567 + -0.0856 -295.57141819 + -0.0944 -295.57135675 + -0.1036 -295.57129295 + =========== =================== + +* Number of unique alpha determinants 3006101 +* Number of unique beta determinants 3006453 + +.. >>>>> [ RES MEM : 46.591927 GB ] [ VIRT MEM : 67.988171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220932.340375 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.2808170244098 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4919509325 0.003292 0.132E-02 + 1 -295.5031571863 0.002722 0.141E-03 + 2 -295.5034855587 0.002818 0.172E-04 + 3 -295.5035364305 0.002851 0.242E-05 diff --git a/output/tetrazine.natorb.out b/output/tetrazine.natorb.out new file mode 100644 index 0000000..1c85920 --- /dev/null +++ b/output/tetrazine.natorb.out @@ -0,0 +1,301 @@ +Date: 12/05/2021 09:53:42 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.5.77:41279 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012650 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.002736 s ] [ CPU TIME: 0.030896 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004120 s ] [ CPU TIME: 0.031151 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012856 GB ] [ VIRT MEM : 0.157326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.006384 s ] [ CPU TIME: 0.031623 s ] <<<<< .. + +* mo_num 94 + Read mo_coef +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059580 s ] [ CPU TIME: 0.769396 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016594 GB ] [ VIRT MEM : 8.608364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062118 s ] [ CPU TIME: 1.093480 s ] <<<<< .. + + Read mo_occ + * mo_label Canonical +* Number of determinants 10485760 +* N_int 2 +* Dimension of the psi arrays 10485760 + Read psi_det +* Number of unique beta determinants 629220 +* Number of unique alpha determinants 629015 + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.233860 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.164835 s ] [ CPU TIME: 1558.821154 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 2.233963 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.318984 s ] [ CPU TIME: 1578.405998 s ] <<<<< .. + +* Number of core MOs 6 +* Number of inactive MOs 0 +* Number of active MOs 88 + 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 + 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 +* Number of virtual MOs 0 + Virtual MOs: + + +.. >>>>> [ RES MEM : 2.233994 GB ] [ VIRT MEM : 11.186092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.008002 s ] [ CPU TIME: 1594.669870 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 1.9890159287 13.9890159287 + 8 1.9872653982 15.9762813270 + 9 1.9855888417 17.9618701686 + 10 1.9807289751 19.9425991438 + 11 1.9803428217 21.9229419655 + 12 1.9798063852 23.9027483506 + 13 1.9756662872 25.8784146378 + 14 1.9737283060 27.8521429438 + 15 1.9717418745 29.8238848182 + 16 1.9683138758 31.7921986940 + 17 1.9666736333 33.7588723272 + 18 1.9634001713 35.7222724985 + 19 1.9532662351 37.6755387337 + 20 1.9122912109 39.5878299446 + 21 1.9081531301 41.4959830746 + 22 0.1029413976 41.5989244722 + 23 0.0675067748 41.6664312470 + 24 0.0398487637 41.7062800107 + 25 0.0257430644 41.7320230751 + 26 0.0238360221 41.7558590973 + 27 0.0213668265 41.7772259237 + 28 0.0185894129 41.7958153366 + 29 0.0180688541 41.8138841908 + 30 0.0141409038 41.8280250946 + 31 0.0129488391 41.8409739337 + 32 0.0109049805 41.8518789141 + 33 0.0083886198 41.8602675339 + 34 0.0083367090 41.8686042429 + 35 0.0073886096 41.8759928526 + 36 0.0066557167 41.8826485693 + 37 0.0062492044 41.8888977737 + 38 0.0061617235 41.8950594972 + 39 0.0055922624 41.9006517597 + 40 0.0052026773 41.9058544370 + 41 0.0046782226 41.9105326596 + 42 0.0046767010 41.9152093605 + 43 0.0044388628 41.9196482234 + 44 0.0044231824 41.9240714058 + 45 0.0041855088 41.9282569146 + 46 0.0041390663 41.9323959808 + 47 0.0040879312 41.9364839121 + 48 0.0039396631 41.9404235752 + 49 0.0039385533 41.9443621285 + 50 0.0039385100 41.9483006385 + 51 0.0038814992 41.9521821377 + 52 0.0035108319 41.9556929696 + 53 0.0030634250 41.9587563947 + 54 0.0029421949 41.9616985896 + 55 0.0024084817 41.9641070713 + 56 0.0022684926 41.9663755640 + 57 0.0020335470 41.9684091110 + 58 0.0020084982 41.9704176092 + 59 0.0019677065 41.9723853157 + 60 0.0018117348 41.9741970504 + 61 0.0017930328 41.9759900832 + 62 0.0017038056 41.9776938888 + 63 0.0016259274 41.9793198162 + 64 0.0014628738 41.9807826900 + 65 0.0013567757 41.9821394658 + 66 0.0012720365 41.9834115023 + 67 0.0012378289 41.9846493312 + 68 0.0011679467 41.9858172779 + 69 0.0010593884 41.9868766662 + 70 0.0010432992 41.9879199654 + 71 0.0010286017 41.9889485672 + 72 0.0009738584 41.9899224256 + 73 0.0008813268 41.9908037524 + 74 0.0008797961 41.9916835485 + 75 0.0008417065 41.9925252550 + 76 0.0008242414 41.9933494963 + 77 0.0007501642 41.9940996605 + 78 0.0006184319 41.9947180924 + 79 0.0006132233 41.9953313157 + 80 0.0005429967 41.9958743124 + 81 0.0004640387 41.9963383512 + 82 0.0004402713 41.9967786225 + 83 0.0004265516 41.9972051741 + 84 0.0003924394 41.9975976136 + 85 0.0003482267 41.9979458403 + 86 0.0003370572 41.9982828975 + 87 0.0002716067 41.9985545041 + 88 0.0002557801 41.9988102842 + 89 0.0002540003 41.9990642845 + 90 0.0002418942 41.9993061787 + 91 0.0002053293 41.9995115080 + 92 0.0002049926 41.9997165006 + 93 0.0001521306 41.9998686312 + 94 0.0001313688 42.0000000000 +======== ================ ================ + + +.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.136324 s ] [ CPU TIME: 1599.395275 s ] <<<<< .. + +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.166629 s ] [ CPU TIME: 1603.249082 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 2.236599 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.167475 s ] [ CPU TIME: 1603.356905 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.336903 s ] [ CPU TIME: 1624.875663 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.337585 s ] [ CPU TIME: 1624.963693 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 2.236923 GB ] [ VIRT MEM : 11.443771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.338219 s ] [ CPU TIME: 1625.043797 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 2.236984 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.433901 s ] [ CPU TIME: 1637.147734 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 2.236988 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.582833 s ] [ CPU TIME: 1656.037940 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.237003 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.708912 s ] [ CPU TIME: 1671.999720 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.845901 s ] [ CPU TIME: 1689.386212 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 2.237206 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.886331 s ] [ CPU TIME: 1694.522267 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 2.237247 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.051951 s ] [ CPU TIME: 1704.928766 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 2.237255 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.175804 s ] [ CPU TIME: 1720.657455 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.237259 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.294026 s ] [ CPU TIME: 1735.675859 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.238094 GB ] [ VIRT MEM : 11.443920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.448733 s ] [ CPU TIME: 1755.329922 s ] <<<<< .. + +* Saved determinants 1 +Wall time: 0:01:01 + diff --git a/output/tetrazine.nofci.out b/output/tetrazine.nofci.out new file mode 100644 index 0000000..ddd567f --- /dev/null +++ b/output/tetrazine.nofci.out @@ -0,0 +1,5466 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform tetrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 25/05/2021 23:02:10 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.5.81:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012852 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000430 s ] [ CPU TIME: 0.023369 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016296 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040594 s ] [ CPU TIME: 0.610343 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.270305 s ] [ CPU TIME: 29.783735 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.272402 s ] [ CPU TIME: 30.049750 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.274138 s ] [ CPU TIME: 30.270812 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.344627 s ] [ CPU TIME: 39.218432 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.345334 s ] [ CPU TIME: 39.308223 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.346010 s ] [ CPU TIME: 39.394524 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.349900 s ] [ CPU TIME: 39.850024 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.353397 s ] [ CPU TIME: 40.276591 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.357549 s ] [ CPU TIME: 40.750255 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.358625 s ] [ CPU TIME: 40.887633 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017094 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.361682 s ] [ CPU TIME: 41.270998 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019569 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.474566 s ] [ CPU TIME: 51.604907 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.477006 s ] [ CPU TIME: 51.918958 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.480011 s ] [ CPU TIME: 52.301407 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.482583 s ] [ CPU TIME: 52.628603 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.485059 s ] [ CPU TIME: 52.943580 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 286.706979000000 s + wall time : 2.50459599494934 s ( x 114.472345870616 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121761 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.780098 s ] [ CPU TIME: 317.019077 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.744591 GB ] [ VIRT MEM : 11.083763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.960086 s ] [ CPU TIME: 333.366387 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.744591 GB ] [ VIRT MEM : 11.083763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.960794 s ] [ CPU TIME: 333.460659 s ] <<<<< .. + + 2.000000 % in 2.51248502731323 s 97.3198852539062 MB + Molecular integrals provided: + Size of MO map 97.4117431640625 MB + Number of MO integrals: 5191632 + cpu time : 292.683802000000 s + wall time : 3.15844798088074 s ( x 92.6669692746957 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.949074 s ] [ CPU TIME: 611.164799 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.953927 s ] [ CPU TIME: 611.777684 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.969201 s ] [ CPU TIME: 613.722029 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.544655 GB ] [ VIRT MEM : 9.436184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.969907 s ] [ CPU TIME: 613.809116 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547543 GB ] [ VIRT MEM : 9.439171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.977207 s ] [ CPU TIME: 614.742183 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.548523 GB ] [ VIRT MEM : 9.443081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.988308 s ] [ CPU TIME: 616.153070 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.548523 GB ] [ VIRT MEM : 9.443081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.989013 s ] [ CPU TIME: 616.242993 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.144125 s ] [ CPU TIME: 636.088094 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.144819 s ] [ CPU TIME: 636.180846 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.274540 GB ] [ VIRT MEM : 11.564854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.146877 s ] [ CPU TIME: 636.440597 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.170039 s ] [ CPU TIME: 639.391506 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.219335 s ] [ CPU TIME: 645.682326 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.220073 s ] [ CPU TIME: 645.777312 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279846 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.255300 s ] [ CPU TIME: 650.285621 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.275285 s ] [ CPU TIME: 652.823999 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.275531 s ] [ CPU TIME: 652.857709 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.280022 GB ] [ VIRT MEM : 11.624962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.280037 s ] [ CPU TIME: 653.427662 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285469 GB ] [ VIRT MEM : 11.627949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.302178 s ] [ CPU TIME: 656.243234 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.628082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.471193 s ] [ CPU TIME: 677.699290 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.472008 s ] [ CPU TIME: 677.804376 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.476288 s ] [ CPU TIME: 678.348177 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.477105 s ] [ CPU TIME: 678.452216 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.477761 s ] [ CPU TIME: 678.537262 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.478427 s ] [ CPU TIME: 678.620478 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.482326 s ] [ CPU TIME: 679.115699 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.536155 s ] [ CPU TIME: 685.951535 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.544178 s ] [ CPU TIME: 686.971594 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285625 GB ] [ VIRT MEM : 11.631069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.556015 s ] [ CPU TIME: 688.475708 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.327747 GB ] [ VIRT MEM : 11.689720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.570880 s ] [ CPU TIME: 690.241772 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.327747 GB ] [ VIRT MEM : 11.689720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.571336 s ] [ CPU TIME: 690.304103 s ] <<<<< .. + +* Energy of state 1 -294.6119832057059 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.764719 s ] [ CPU TIME: 714.867388 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.765464 s ] [ CPU TIME: 714.962672 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.772439 s ] [ CPU TIME: 715.848815 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.327957 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.776035 s ] [ CPU TIME: 716.305765 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.328201 GB ] [ VIRT MEM : 11.689915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.776663 s ] [ CPU TIME: 716.386792 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.328423 GB ] [ VIRT MEM : 11.690010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.784142 s ] [ CPU TIME: 717.336139 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6119832057059 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332767 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.810886 s ] [ CPU TIME: 719.003065 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.980517 s ] [ CPU TIME: 740.718858 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.000047 s ] [ CPU TIME: 742.749007 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.000963 s ] [ CPU TIME: 742.749601 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.332832 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.001487 s ] [ CPU TIME: 742.749830 s ] <<<<< .. + + Overlap of perturbed states: + 0.628621299606824 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.5045087331235640E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.61198321 +# PT2 -1.21985887 0.00000000 +# rPT2 -0.74901321 0.00000000 +# +# E+PT2 -295.83184208 0.00000000 +# E+rPT2 -295.36099642 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.611983205706 + Variance = 3.07680304334232 +/- 0.000000000000000E+000 + PT norm = 0.792856418027138 +/- 0.000000000000000E+000 + PT2 = -1.21985887423926 +/- 0.000000000000000E+000 + rPT2 = -0.749013214142385 +/- 0.000000000000000E+000 + E+PT2 = -295.831842079945 +/- 0.000000000000000E+000 + E+rPT2 = -295.360996419848 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.333115 GB ] [ VIRT MEM : 11.693501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.286456 s ] [ CPU TIME: 743.037277 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.39747626138 + Vee = 313.479535109837 + Vecp = 0.000000000000000E+000 + T = 294.448283562814 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341946 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.389871 s ] [ CPU TIME: 756.038214 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.414930 s ] [ CPU TIME: 759.219240 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.445311 s ] [ CPU TIME: 763.071401 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.341949 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.510375 s ] [ CPU TIME: 771.309818 s ] <<<<< .. + +* Saved determinants 5 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.342480 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.866713 s ] [ CPU TIME: 816.422818 s ] <<<<< .. + +* Energy of state 1 -294.6475323448585 +* S^2 of state 1 0.1313702691282186E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.342659 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.113665 s ] [ CPU TIME: 846.839777 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 1.342659 GB ] [ VIRT MEM : 11.740421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.114127 s ] [ CPU TIME: 846.898241 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6475323448585 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.510486529617071 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4103173236846448E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.64753234 +# PT2 -1.12222983 0.00000000 +# rPT2 -0.74295918 0.00000000 +# +# E+PT2 -295.76976217 0.00000000 +# E+rPT2 -295.39049152 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 1.313702691282186E-002 + E = -294.647532344859 + Variance = 3.01018931375218 +/- 0.000000000000000E+000 + PT norm = 0.714483400518914 +/- 0.000000000000000E+000 + PT2 = -1.12222982780342 +/- 0.000000000000000E+000 + rPT2 = -0.742959176264832 +/- 0.000000000000000E+000 + E+PT2 = -295.769762172662 +/- 0.000000000000000E+000 + E+rPT2 = -295.390491521123 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.51389840855 + Vee = 313.478782787804 + Vecp = 0.000000000000000E+000 + T = 294.529908892872 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7490 -299.01016761 + =========== =================== + +* Saved determinants 10 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.350491 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.894797 s ] [ CPU TIME: 928.712657 s ] <<<<< .. + +* Energy of state 1 -294.6739099386144 +* S^2 of state 1 0.3173523354771322E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.350502 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.410575 s ] [ CPU TIME: 990.055305 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 1.350502 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.411019 s ] [ CPU TIME: 990.113116 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6739099386144 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.440421778870338 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7382553005613902E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.67390994 +# PT2 -1.05111822 0.00000000 +# rPT2 -0.72972947 0.00000000 +# +# E+PT2 -295.72502816 0.00000000 +# E+rPT2 -295.40363941 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.173523354771322E-002 + E = -294.673909938614 + Variance = 2.94778408089222 +/- 0.000000000000000E+000 + PT norm = 0.663642809702883 +/- 0.000000000000000E+000 + PT2 = -1.05111822432179 +/- 0.000000000000000E+000 + rPT2 = -0.729729472117632 +/- 0.000000000000000E+000 + E+PT2 = -295.725028162936 +/- 0.000000000000000E+000 + E+rPT2 = -295.403639410732 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.60141661952 + Vee = 313.468886398382 + Vecp = 0.000000000000000E+000 + T = 294.600945899508 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7430 -296.12885612 + -0.7490 -296.87600653 + =========== =================== + +* Saved determinants 20 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.352104 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.343852 s ] [ CPU TIME: 1094.693134 s ] <<<<< .. + +* Energy of state 1 -294.7007710834121 +* S^2 of state 1 0.7315059664105697E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.352123 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.598844 s ] [ CPU TIME: 1127.069710 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 13 +* Number of unique alpha determinants 13 + +.. >>>>> [ RES MEM : 1.352123 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.599306 s ] [ CPU TIME: 1127.131812 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7007710834121 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.392182243830609 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1070668976670952 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.70077108 +# PT2 -0.98723787 0.00000000 +# rPT2 -0.70912977 0.00000000 +# +# E+PT2 -295.68800895 0.00000000 +# E+rPT2 -295.40990085 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 7.315059664105697E-002 + E = -294.700771083412 + Variance = 2.87545933257405 +/- 0.000000000000000E+000 + PT norm = 0.626244555928919 +/- 0.000000000000000E+000 + PT2 = -0.987237871552816 +/- 0.000000000000000E+000 + rPT2 = -0.709129767979526 +/- 0.000000000000000E+000 + E+PT2 = -295.688008954965 +/- 0.000000000000000E+000 + E+rPT2 = -295.409900851392 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.65959687464 + Vee = 313.447152463850 + Vecp = 0.000000000000000E+000 + T = 294.653998944362 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7297 -295.62544637 + -0.7430 -295.80152819 + -0.7490 -296.15682925 + =========== =================== + +* Saved determinants 40 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.354309 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.259904 s ] [ CPU TIME: 1194.777625 s ] <<<<< .. + +* Energy of state 1 -294.7284023993330 +* S^2 of state 1 0.4865797023031603E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.354546 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.519859 s ] [ CPU TIME: 1227.773696 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + +.. >>>>> [ RES MEM : 1.354546 GB ] [ VIRT MEM : 11.742691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.520301 s ] [ CPU TIME: 1227.831958 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7284023993330 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.359479744153758 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1404551972159044 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.72840240 +# PT2 -0.93728268 0.00000000 +# rPT2 -0.68944218 0.00000000 +# +# E+PT2 -295.66568508 0.00000000 +# E+rPT2 -295.41784458 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 4.865797023031603E-002 + E = -294.728402399333 + Variance = 2.80750142148989 +/- 0.000000000000000E+000 + PT norm = 0.599566296712681 +/- 0.000000000000000E+000 + PT2 = -0.937282681215362 +/- 0.000000000000000E+000 + rPT2 = -0.689442182015589 +/- 0.000000000000000E+000 + E+PT2 = -295.665685080548 +/- 0.000000000000000E+000 + E+rPT2 = -295.417844581349 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.67432124292 + Vee = 313.409674660392 + Vecp = 0.000000000000000E+000 + T = 294.678569800177 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7091 -295.69602711 + -0.7297 -295.66033946 + -0.7430 -295.74732732 + -0.7490 -295.96134316 + =========== =================== + +* Saved determinants 80 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.358402 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.326986 s ] [ CPU TIME: 1313.316013 s ] <<<<< .. + +* Energy of state 1 -294.7617803731240 +* S^2 of state 1 0.3214938575434315E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.358612 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.615303 s ] [ CPU TIME: 1349.877149 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 30 +* Number of unique alpha determinants 30 + +.. >>>>> [ RES MEM : 1.358612 GB ] [ VIRT MEM : 11.900936 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.615744 s ] [ CPU TIME: 1349.935722 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7617803731240 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.320104301196047 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1798750825023249 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.76178037 +# PT2 -0.87898414 0.00000000 +# rPT2 -0.66584446 0.00000000 +# +# E+PT2 -295.64076451 0.00000000 +# E+rPT2 -295.42762484 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 3.214938575434315E-002 + E = -294.761780373124 + Variance = 2.73215785698040 +/- 0.000000000000000E+000 + PT norm = 0.565777607542086 +/- 0.000000000000000E+000 + PT2 = -0.878984141335074 +/- 0.000000000000000E+000 + rPT2 = -0.665844464364439 +/- 0.000000000000000E+000 + E+PT2 = -295.640764514459 +/- 0.000000000000000E+000 + E+rPT2 = -295.427624837488 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.69358792277 + Vee = 313.374347439290 + Vecp = 0.000000000000000E+000 + T = 294.699785727336 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6894 -295.70358921 + -0.7091 -295.70034061 + -0.7297 -295.67927323 + -0.7430 -295.72680238 + -0.7490 -295.86433270 + =========== =================== + +* Saved determinants 160 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.363342 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.648542 s ] [ CPU TIME: 1468.263426 s ] <<<<< .. + +* Energy of state 1 -294.7968732392682 +* S^2 of state 1 0.3221735035376708E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.363369 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.933510 s ] [ CPU TIME: 1504.336678 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 54 +* Number of unique alpha determinants 54 + +.. >>>>> [ RES MEM : 1.363369 GB ] [ VIRT MEM : 12.078823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.934029 s ] [ CPU TIME: 1504.404439 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7968732392682 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.283380908257122 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2209135437292232 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.79687324 +# PT2 -0.81980332 0.00000000 +# rPT2 -0.63878410 0.00000000 +# +# E+PT2 -295.61667655 0.00000000 +# E+rPT2 -295.43565734 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.221735035376708E-002 + E = -294.796873239268 + Variance = 2.64870259344978 +/- 0.000000000000000E+000 + PT norm = 0.532335334405976 +/- 0.000000000000000E+000 + PT2 = -0.819803315161497 +/- 0.000000000000000E+000 + rPT2 = -0.638784097446813 +/- 0.000000000000000E+000 + E+PT2 = -295.616676554430 +/- 0.000000000000000E+000 + E+rPT2 = -295.435657336715 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.70782986786 + Vee = 313.333225087263 + Vecp = 0.000000000000000E+000 + T = 294.720057158316 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6658 -295.62527165 + -0.6894 -295.65988023 + -0.7091 -295.67230637 + -0.7297 -295.66783173 + -0.7430 -295.70030998 + -0.7490 -295.79472796 + =========== =================== + +* Saved determinants 320 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.372208 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.123280 s ] [ CPU TIME: 1648.474538 s ] <<<<< .. + +* Energy of state 1 -294.8388192504368 +* S^2 of state 1 0.3655655116766836E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.372391 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.241498 s ] [ CPU TIME: 1663.299673 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 101 +* Number of unique alpha determinants 101 + +.. >>>>> [ RES MEM : 1.372391 GB ] [ VIRT MEM : 12.292351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.242137 s ] [ CPU TIME: 1663.383570 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8388192504368 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.247663524068078 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2696095711808499 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.83881925 +# PT2 -0.75399842 0.00000000 +# rPT2 -0.60432834 0.00000000 +# +# E+PT2 -295.59281768 0.00000000 +# E+rPT2 -295.44314759 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.655655116766836E-002 + E = -294.838819250437 + Variance = 2.54069888319940 +/- 0.000000000000000E+000 + PT norm = 0.497658039288102 +/- 0.000000000000000E+000 + PT2 = -0.753998424646106 +/- 0.000000000000000E+000 + rPT2 = -0.604328338611400 +/- 0.000000000000000E+000 + E+PT2 = -295.592817675083 +/- 0.000000000000000E+000 + E+rPT2 = -295.443147589048 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.72077704532 + Vee = 313.277466779673 + Vecp = 0.000000000000000E+000 + T = 294.746816632196 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6388 -295.57452103 + -0.6658 -295.59504945 + -0.6894 -295.62173613 + -0.7091 -295.63798255 + -0.7297 -295.64280491 + -0.7430 -295.66774018 + -0.7490 -295.73429715 + =========== =================== + +* Saved determinants 640 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.392704 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.027163 s ] [ CPU TIME: 1880.818630 s ] <<<<< .. + +* Energy of state 1 -294.8875065376438 +* S^2 of state 1 0.4121930980295490E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.392796 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.342837 s ] [ CPU TIME: 1920.645986 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 191 +* Number of unique alpha determinants 191 + +.. >>>>> [ RES MEM : 1.392796 GB ] [ VIRT MEM : 12.825745 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.343678 s ] [ CPU TIME: 1920.758557 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8875065376438 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.212185900879717 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3253143387546720 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.88750654 +# PT2 -0.68321686 0.00000000 +# rPT2 -0.56362383 0.00000000 +# +# E+PT2 -295.57072339 0.00000000 +# E+rPT2 -295.45113036 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 4.121930980295490E-002 + E = -294.887506537644 + Variance = 2.41335289411036 +/- 0.000000000000000E+000 + PT norm = 0.460636408547693 +/- 0.000000000000000E+000 + PT2 = -0.683216855140290 +/- 0.000000000000000E+000 + rPT2 = -0.563623825887152 +/- 0.000000000000000E+000 + E+PT2 = -295.570723392784 +/- 0.000000000000000E+000 + E+rPT2 = -295.451130363531 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.70661740157 + Vee = 313.197664433350 + Vecp = 0.000000000000000E+000 + T = 294.763772047559 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6043 -295.56166557 + -0.6388 -295.56711839 + -0.6658 -295.57960005 + -0.6894 -295.59804247 + -0.7091 -295.61218029 + -0.7297 -295.61961137 + -0.7430 -295.63901387 + =========== =================== + +* Number of unique alpha determinants 338 +* Number of unique beta determinants 339 +* Saved determinants 1280 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.641150 s ] [ CPU TIME: 2209.825158 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.641893 s ] [ CPU TIME: 2209.921676 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.642592 s ] [ CPU TIME: 2210.013612 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.643258 s ] [ CPU TIME: 2210.098377 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.644313 s ] [ CPU TIME: 2210.232264 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.399689 GB ] [ VIRT MEM : 12.841381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.644568 s ] [ CPU TIME: 2210.265444 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3715857863426208E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -294.8875065376 0.041219 0.236E-01 + 1 -294.9445220909 0.043523 0.290E-03 + 2 -294.9450130395 0.043943 0.921E-05 + 3 -294.9450275551 0.043755 0.356E-06 + 4 -294.9450281539 0.043709 0.109E-07 + 5 -294.9450281735 0.043705 0.417E-09 + 6 -294.9450281743 0.043705 0.174E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.400681 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.688713 s ] [ CPU TIME: 2215.882326 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.400681 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.688989 s ] [ CPU TIME: 2215.918127 s ] <<<<< .. + +* Energy of state 1 -294.9450281742752 +* S^2 of state 1 0.4370525818585506E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.400738 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.924523 s ] [ CPU TIME: 2245.379547 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.400738 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.929679 s ] [ CPU TIME: 2246.038129 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.9450281742752 + +.. >>>>> [ RES MEM : 1.400768 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.931519 s ] [ CPU TIME: 2246.274002 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 68 + +.. >>>>> [ RES MEM : 1.400768 GB ] [ VIRT MEM : 12.842438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.935986 s ] [ CPU TIME: 2246.843114 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3304867297410965E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.551647 0.107E-02 2.255066 0.565E-02 0.177956 0.206E-03 1.2359 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.178040290112350 + ------- + +.. >>>>> [ RES MEM : 1.424652 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.478839 s ] [ CPU TIME: 2441.238134 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.424652 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.484449 s ] [ CPU TIME: 2441.965773 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3899077028611337 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.94502817 +# PT2 -0.60696822 0.00044829 +# rPT2 -0.51523553 0.00038054 +# +# E+PT2 -295.55199639 0.00044829 +# E+rPT2 -295.46026371 0.00038054 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.370525818585506E-002 + E = -294.945028174275 + Variance = 2.25645254492018 +/- 2.264817176183288E-003 + PT norm = 0.421948207855360 +/- 1.112881715423026E-004 + PT2 = -0.606968217329983 +/- 4.482915525411697E-004 + rPT2 = -0.515235533474068 +/- 3.805400853466700E-004 + E+PT2 = -295.551996391605 +/- 4.482915525411697E-004 + E+rPT2 = -295.460263707749 +/- 3.805400853466700E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.67115395801 + Vee = 313.088114967220 + Vecp = 0.000000000000000E+000 + T = 294.780336433495 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5636 -295.55751499 + -0.6043 -295.55924396 + -0.6388 -295.56272158 + -0.6658 -295.57063528 + -0.6894 -295.58317926 + -0.7091 -295.59416398 + -0.7297 -295.60137519 + =========== =================== + +* Number of unique alpha determinants 612 +* Number of unique beta determinants 611 +* Saved determinants 2560 + +.. >>>>> [ RES MEM : 1.425339 GB ] [ VIRT MEM : 12.858078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.026778 s ] [ CPU TIME: 2510.200259 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6941724568605423E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -294.9450281743 0.043705 0.263E-01 + 1 -295.0137280807 0.045033 0.967E-03 + 2 -295.0146267372 0.044692 0.162E-04 + 3 -295.0146559330 0.044520 0.436E-06 + 4 -295.0146567513 0.044500 0.118E-07 + 5 -295.0146567746 0.044497 0.405E-09 + 6 -295.0146567755 0.044496 0.200E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.427010 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.091194 s ] [ CPU TIME: 2518.401146 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.427010 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.091458 s ] [ CPU TIME: 2518.437918 s ] <<<<< .. + +* Energy of state 1 -295.0146567755355 +* S^2 of state 1 0.4449581196672132E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.427017 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.340682 s ] [ CPU TIME: 2549.273542 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 87 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.427017 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.344093 s ] [ CPU TIME: 2549.709691 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0146567755355 + +.. >>>>> [ RES MEM : 1.427162 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.346234 s ] [ CPU TIME: 2549.983953 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 87 + +.. >>>>> [ RES MEM : 1.427162 GB ] [ VIRT MEM : 12.859303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.348721 s ] [ CPU TIME: 2550.301626 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5760287195444107E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.536866 0.516E-03 2.068901 0.207E-02 0.142831 0.186E-03 2.0554 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.142861068350672 + ------- + +.. >>>>> [ RES MEM : 1.476994 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.703759 s ] [ CPU TIME: 2847.753216 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 87 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.476994 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.706282 s ] [ CPU TIME: 2848.077879 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4661157441130102 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.01465678 +# PT2 -0.52218661 0.00014104 +# rPT2 -0.45691172 0.00012341 +# +# E+PT2 -295.53684339 0.00014104 +# E+rPT2 -295.47156849 0.00012341 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.449581196672132E-002 + E = -295.014656775536 + Variance = 2.06779534982343 +/- 1.284102007942093E-003 + PT norm = 0.377969665913380 +/- 6.192285276327283E-005 + PT2 = -0.522186612509628 +/- 1.410411504774193E-004 + rPT2 = -0.456911716542436 +/- 1.234105827762283E-004 + E+PT2 = -295.536843388045 +/- 1.410411504774193E-004 + E+rPT2 = -295.471568492078 +/- 1.234105827762283E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.63651439853 + Vee = 312.966039854208 + Vecp = 0.000000000000000E+000 + T = 294.798143385773 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5152 -295.56013074 + -0.5636 -295.55907401 + -0.6043 -295.55945307 + -0.6388 -295.56129550 + -0.6658 -295.56615755 + -0.6894 -295.57446468 + -0.7091 -295.58245702 + =========== =================== + +* Number of unique alpha determinants 1069 +* Number of unique beta determinants 1070 +* Saved determinants 5120 + +.. >>>>> [ RES MEM : 1.480209 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.018147 s ] [ CPU TIME: 2885.845768 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1293155178427696E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.0146567755 0.044496 0.258E-01 + 1 -295.0903265178 0.045801 0.352E-03 + 2 -295.0910275819 0.045545 0.141E-04 + 3 -295.0910537220 0.045461 0.579E-06 + 4 -295.0910548738 0.045422 0.162E-07 + 5 -295.0910549102 0.045421 0.515E-09 + 6 -295.0910549115 0.045421 0.244E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.485458 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.050698 s ] [ CPU TIME: 2890.013643 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.485458 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.051013 s ] [ CPU TIME: 2890.054435 s ] <<<<< .. + +* Energy of state 1 -295.0910549114548 +* S^2 of state 1 0.4542140195402679E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.485516 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.261517 s ] [ CPU TIME: 2915.195250 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.485516 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.264210 s ] [ CPU TIME: 2915.539366 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0910549114548 + +.. >>>>> [ RES MEM : 1.485676 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.266755 s ] [ CPU TIME: 2915.864966 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.485676 GB ] [ VIRT MEM : 12.917965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.267949 s ] [ CPU TIME: 2916.017079 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1067105248570442 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.526913 0.714E-03 1.851247 0.374E-02 0.110671 0.236E-03 3.7467 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.110848355118298 + ------- + +.. >>>>> [ RES MEM : 1.584652 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.366792 s ] [ CPU TIME: 3437.608068 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.584652 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.368287 s ] [ CPU TIME: 3437.804769 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5474271346256692 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.09105491 +# PT2 -0.43651141 0.00016643 +# rPT2 -0.39295319 0.00014982 +# +# E+PT2 -295.52756632 0.00016643 +# E+rPT2 -295.48400810 0.00014982 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.542140195402679E-002 + E = -295.091054911455 + Variance = 1.85331673879893 +/- 9.498990727241210E-004 + PT norm = 0.332938966055789 +/- 7.300361631452674E-005 + PT2 = -0.436511407622823 +/- 1.664257155104023E-004 + rPT2 = -0.392953192586163 +/- 1.498185731144906E-004 + E+PT2 = -295.527566319078 +/- 1.664257155104023E-004 + E+rPT2 = -295.484008104041 +/- 1.498185731144906E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.60768586440 + Vee = 312.843142998463 + Vecp = 0.000000000000000E+000 + T = 294.815813571466 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4569 -295.56043553 + -0.5152 -295.56030605 + -0.5636 -295.55972435 + -0.6043 -295.55978755 + -0.6388 -295.56081357 + -0.6658 -295.56387846 + -0.6894 -295.56943251 + =========== =================== + +* Number of unique alpha determinants 1877 +* Number of unique beta determinants 1877 +* Saved determinants 10240 + +.. >>>>> [ RES MEM : 1.585373 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.884990 s ] [ CPU TIME: 3500.225914 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2433907240629196E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.0910549115 0.045421 0.241E-01 + 1 -295.1689093612 0.038043 0.901E-03 + 2 -295.1699816169 0.036841 0.263E-04 + 3 -295.1700328058 0.036661 0.114E-05 + 4 -295.1700351082 0.036623 0.452E-07 + 5 -295.1700352028 0.036626 0.129E-08 + 6 -295.1700352056 0.036627 0.403E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.593098 GB ] [ VIRT MEM : 13.021740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.968543 s ] [ CPU TIME: 3510.902571 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.590698 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.969252 s ] [ CPU TIME: 3510.996368 s ] <<<<< .. + +* Energy of state 1 -295.1700352055816 +* S^2 of state 1 0.3662681179620721E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.590923 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.136307 s ] [ CPU TIME: 3528.909654 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.590923 GB ] [ VIRT MEM : 13.016846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.140361 s ] [ CPU TIME: 3529.429674 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -295.1700352055816 + +.. >>>>> [ RES MEM : 1.587410 GB ] [ VIRT MEM : 13.011951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.144406 s ] [ CPU TIME: 3529.948278 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.583755 GB ] [ VIRT MEM : 13.008041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.146126 s ] [ CPU TIME: 3530.166974 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10626 +* Number of fragmented tasks 386 +* Number of threads for PT2 128 +* Memory (Gb) 0.2049913734197616 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.524275 0.143E-02 1.619939 0.852E-02 0.083165 0.279E-03 3.6462 + 20 -295.524747 0.315E-03 1.623590 0.170E-02 0.083233 0.706E-04 4.8821 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.318557257929758E-002 + ------- + +.. >>>>> [ RES MEM : 1.822842 GB ] [ VIRT MEM : 13.250736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.532120 s ] [ CPU TIME: 4213.386416 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.822842 GB ] [ VIRT MEM : 13.250736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.533662 s ] [ CPU TIME: 4213.588881 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6286834886736324 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.17003521 +# PT2 -0.35461229 0.00025339 +# rPT2 -0.32737908 0.00023393 +# +# E+PT2 -295.52464750 0.00025339 +# E+rPT2 -295.49741428 0.00023393 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.662681179620721E-002 + E = -295.170035205582 + Variance = 1.62401329178232 +/- 1.492666985913611E-003 + PT norm = 0.288419091911922 +/- 1.031036916058124E-004 + PT2 = -0.354612293551558 +/- 2.533943049945921E-004 + rPT2 = -0.327379077536225 +/- 2.339343427472043E-004 + E+PT2 = -295.524647499133 +/- 2.533943049945921E-004 + E+rPT2 = -295.497414283118 +/- 2.339343427472043E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.59309624692 + Vee = 312.719872885400 + Vecp = 0.000000000000000E+000 + T = 294.845513772921 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3930 -295.56434470 + -0.4569 -295.56263734 + -0.5152 -295.56187258 + -0.5636 -295.56117971 + -0.6043 -295.56096066 + -0.6388 -295.56144273 + -0.6658 -295.56336739 + =========== =================== + +* Number of unique alpha determinants 3234 +* Number of unique beta determinants 3235 +* Saved determinants 20480 + +.. >>>>> [ RES MEM : 1.823807 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.948249 s ] [ CPU TIME: 4334.328059 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4581038653850555E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.1700352056 0.036627 0.209E-01 + 1 -295.2446116373 0.024677 0.327E-03 + 2 -295.2454661148 0.024216 0.147E-04 + 3 -295.2454983023 0.024149 0.731E-06 + 4 -295.2454999884 0.024135 0.277E-07 + 5 -295.2455000583 0.024135 0.115E-08 + 6 -295.2455000611 0.024135 0.497E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.839592 GB ] [ VIRT MEM : 13.269302 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.086310 s ] [ CPU TIME: 4351.990493 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.832367 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.087757 s ] [ CPU TIME: 4352.180054 s ] <<<<< .. + +* Energy of state 1 -295.2455000610753 +* S^2 of state 1 0.2413530051037186E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.832638 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.563967 s ] [ CPU TIME: 4407.812452 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.832638 GB ] [ VIRT MEM : 13.253662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.570222 s ] [ CPU TIME: 4408.614957 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -295.2455000610753 + +.. >>>>> [ RES MEM : 1.825680 GB ] [ VIRT MEM : 13.246651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.576413 s ] [ CPU TIME: 4409.407746 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.821953 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.578207 s ] [ CPU TIME: 4409.637514 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21364 +* Number of fragmented tasks 442 +* Number of threads for PT2 128 +* Memory (Gb) 0.4014867529273033 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.525467 0.662E-03 1.385663 0.708E-02 0.060566 0.217E-03 4.7323 + 19 -295.525997 0.510E-03 1.390715 0.291E-02 0.060588 0.102E-03 5.9447 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.052684226888095E-002 + ------- + +.. >>>>> [ RES MEM : 2.176189 GB ] [ VIRT MEM : 13.584732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.090318 s ] [ CPU TIME: 5239.051510 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.176189 GB ] [ VIRT MEM : 13.584732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.092393 s ] [ CPU TIME: 5239.320206 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7043906021776843 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.24550006 +# PT2 -0.28028467 0.00047252 +# rPT2 -0.26428814 0.00044555 +# +# E+PT2 -295.52578473 0.00047252 +# E+rPT2 -295.50978820 0.00044555 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.413530051037186E-002 + E = -295.245500061075 + Variance = 1.39011649682241 +/- 2.614743923554138E-003 + PT norm = 0.246022036144897 +/- 2.015284097300648E-004 + PT2 = -0.280284669069173 +/- 4.725201483015458E-004 + rPT2 = -0.264288142362842 +/- 4.455522759712906E-004 + E+PT2 = -295.525784730144 +/- 4.725201483015458E-004 + E+rPT2 = -295.509788203438 +/- 4.455522759712906E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.60138992469 + Vee = 312.612383215690 + Vecp = 0.000000000000000E+000 + T = 294.885832264911 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3274 -295.56162260 + -0.3930 -295.56284045 + -0.4569 -295.56242590 + -0.5152 -295.56202884 + -0.5636 -295.56156772 + -0.6043 -295.56136985 + -0.6388 -295.56164499 + =========== =================== + +* Number of unique alpha determinants 5906 +* Number of unique beta determinants 5908 +* Saved determinants 40960 + +.. >>>>> [ RES MEM : 2.176044 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.708084 s ] [ CPU TIME: 5309.201671 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8852731063961983E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.2455000611 0.024135 0.156E-01 + 1 -295.3065652904 0.013618 0.316E-03 + 2 -295.3074080475 0.013235 0.157E-04 + 3 -295.3074433273 0.013199 0.915E-06 + 4 -295.3074455102 0.013194 0.427E-07 + 5 -295.3074456251 0.013193 0.203E-08 + 6 -295.3074456307 0.013192 0.923E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.206684 GB ] [ VIRT MEM : 13.639336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.070026 s ] [ CPU TIME: 5355.511667 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.192078 GB ] [ VIRT MEM : 13.607101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.072534 s ] [ CPU TIME: 5355.835475 s ] <<<<< .. + +* Energy of state 1 -295.3074456307170 +* S^2 of state 1 0.1319248721483558E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.170052 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.285220 s ] [ CPU TIME: 5438.292318 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.170052 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.294580 s ] [ CPU TIME: 5439.491697 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -295.3074456307170 + +.. >>>>> [ RES MEM : 2.173603 GB ] [ VIRT MEM : 13.589348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.302558 s ] [ CPU TIME: 5440.511824 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.169903 GB ] [ VIRT MEM : 13.585613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.304525 s ] [ CPU TIME: 5440.766211 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 51240 +* Number of fragmented tasks 8714 +* Number of threads for PT2 128 +* Memory (Gb) 0.7944775119423866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.529392 0.133E-02 1.180393 0.910E-02 0.044521 0.254E-03 5.8154 + 14 -295.528995 0.620E-03 1.185964 0.404E-02 0.044237 0.139E-03 6.9141 + 18 -295.528865 0.538E-03 1.184671 0.368E-02 0.044237 0.114E-03 8.0265 + 21 -295.528764 0.508E-03 1.183894 0.338E-02 0.044230 0.990E-04 9.0574 + 25 -295.528569 0.511E-03 1.183338 0.336E-02 0.044176 0.964E-04 10.1103 + 28 -295.529062 0.569E-03 1.185933 0.349E-02 0.044273 0.110E-03 11.1417 + 31 -295.529248 0.514E-03 1.186537 0.323E-02 0.044323 0.982E-04 12.2760 + 35 -295.529566 0.477E-03 1.188139 0.302E-02 0.044389 0.938E-04 13.4891 + 40 -295.529610 0.379E-03 1.186905 0.255E-02 0.044439 0.741E-04 14.6170 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.443270465683397E-002 + ------- + +.. >>>>> [ RES MEM : 2.889919 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.405038 s ] [ CPU TIME: 7362.203861 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.889919 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.406345 s ] [ CPU TIME: 7362.374340 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7648114814453569 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.30744563 +# PT2 -0.22215780 0.00036938 +# rPT2 -0.21270667 0.00035366 +# +# E+PT2 -295.52960343 0.00036938 +# E+rPT2 -295.52015230 0.00035366 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.319248721483558E-002 + E = -295.307445630717 + Variance = 1.18703531477771 +/- 2.493371965867394E-003 + PT norm = 0.210790665487905 +/- 1.721313094063056E-004 + PT2 = -0.222157797481301 +/- 3.693779228601128E-004 + rPT2 = -0.212706665054399 +/- 3.536636886351410E-004 + E+PT2 = -295.529603428198 +/- 3.693779228601128E-004 + E+rPT2 = -295.520152295771 +/- 3.536636886351410E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.63133228216 + Vee = 312.541835829302 + Vecp = 0.000000000000000E+000 + T = 294.924376439124 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2643 -295.56289073 + -0.3274 -295.56226257 + -0.3930 -295.56273487 + -0.4569 -295.56250405 + -0.5152 -295.56222662 + -0.5636 -295.56188142 + -0.6043 -295.56170532 + =========== =================== + +* Number of unique alpha determinants 11522 +* Number of unique beta determinants 11524 +* Saved determinants 81920 + +.. >>>>> [ RES MEM : 2.890358 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.803871 s ] [ CPU TIME: 7490.054762 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1753783710300922 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3074456307 0.013192 0.980E-02 + 1 -295.3479079373 0.006457 0.249E-03 + 2 -295.3486314910 0.006227 0.158E-04 + 3 -295.3486694967 0.006242 0.839E-06 + 4 -295.3486718513 0.006240 0.481E-07 + 5 -295.3486719863 0.006240 0.337E-08 + 6 -295.3486719957 0.006241 0.255E-09 + 7 -295.3486719964 0.006241 0.194E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.973351 GB ] [ VIRT MEM : 14.398773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.898543 s ] [ CPU TIME: 7629.782047 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.940536 GB ] [ VIRT MEM : 14.334312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.903395 s ] [ CPU TIME: 7630.407052 s ] <<<<< .. + +* Energy of state 1 -295.3486719964450 +* S^2 of state 1 0.6240559686577615E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.900951 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.860077 s ] [ CPU TIME: 7696.124238 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.900951 GB ] [ VIRT MEM : 14.291340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.876756 s ] [ CPU TIME: 7698.260876 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -295.3486719964450 + +.. >>>>> [ RES MEM : 2.915916 GB ] [ VIRT MEM : 14.304863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.894117 s ] [ CPU TIME: 7700.482664 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.915916 GB ] [ VIRT MEM : 14.304863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.895590 s ] [ CPU TIME: 7700.673699 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 107600 +* Number of fragmented tasks 11169 +* Number of threads for PT2 128 +* Memory (Gb) 1.580459029972553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.535187 0.531E-03 1.047666 0.670E-02 0.035289 0.351E-03 6.4573 + 4 -295.533974 0.133E-02 1.042624 0.788E-02 0.034979 0.363E-03 8.0093 + 5 -295.534108 0.103E-02 1.044009 0.620E-02 0.034986 0.273E-03 9.5255 + 6 -295.533649 0.864E-03 1.043729 0.499E-02 0.034856 0.219E-03 11.1184 + 7 -295.533428 0.733E-03 1.042959 0.437E-02 0.034798 0.187E-03 12.5389 + 8 -295.533505 0.636E-03 1.042283 0.383E-02 0.034859 0.173E-03 13.9472 + 9 -295.533449 0.573E-03 1.043983 0.403E-02 0.034798 0.160E-03 15.2644 + 11 -295.533182 0.640E-03 1.044155 0.363E-02 0.034705 0.166E-03 16.3910 + 13 -295.533292 0.554E-03 1.044308 0.330E-02 0.034734 0.143E-03 18.3593 + 14 -295.533646 0.626E-03 1.048042 0.488E-02 0.034757 0.135E-03 19.4330 + 16 -295.533387 0.601E-03 1.046599 0.496E-02 0.034711 0.123E-03 20.4657 + 18 -295.533470 0.539E-03 1.047628 0.450E-02 0.034708 0.109E-03 22.1875 + 19 -295.533305 0.519E-03 1.046595 0.424E-02 0.034682 0.107E-03 23.3728 + 20 -295.533366 0.496E-03 1.046556 0.402E-02 0.034706 0.104E-03 24.5677 + 22 -295.533319 0.450E-03 1.045357 0.395E-02 0.034725 0.909E-04 25.6308 + 24 -295.533483 0.427E-03 1.045963 0.365E-02 0.034758 0.864E-04 26.8708 + 26 -295.533325 0.412E-03 1.044449 0.355E-02 0.034749 0.764E-04 28.3174 + 27 -295.533255 0.402E-03 1.043717 0.349E-02 0.034745 0.736E-04 29.4488 + 28 -295.533377 0.406E-03 1.044745 0.352E-02 0.034754 0.715E-04 30.8885 + 30 -295.533562 0.401E-03 1.045852 0.341E-02 0.034784 0.703E-04 32.3966 + 32 -295.533376 0.409E-03 1.045111 0.326E-02 0.034743 0.725E-04 34.0724 + 34 -295.533474 0.380E-03 1.045724 0.303E-02 0.034757 0.676E-04 35.8057 + 36 -295.533504 0.363E-03 1.046277 0.296E-02 0.034751 0.645E-04 37.1942 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.474379463500088E-002 + ------- + +.. >>>>> [ RES MEM : 3.982944 GB ] [ VIRT MEM : 15.369812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.150299 s ] [ CPU TIME: 12581.931354 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.982944 GB ] [ VIRT MEM : 15.369812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.152745 s ] [ CPU TIME: 12582.246603 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8040431312315582 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.34867200 +# PT2 -0.18483144 0.00035198 +# rPT2 -0.17862531 0.00034016 +# +# E+PT2 -295.53350343 0.00035198 +# E+rPT2 -295.52729731 0.00034016 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 6.240559686577615E-003 + E = -295.348671996445 + Variance = 1.04652392603221 +/- 2.883741353986009E-003 + PT norm = 0.186396873994713 +/- 1.651494701142157E-004 + PT2 = -0.184831435100161 +/- 3.519791128696981E-004 + rPT2 = -0.178625313878165 +/- 3.401606414019196E-004 + E+PT2 = -295.533503431545 +/- 3.519791128696981E-004 + E+rPT2 = -295.527297310323 +/- 3.401606414019196E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.65379254034 + Vee = 312.489429847059 + Vecp = 0.000000000000000E+000 + T = 294.958016313821 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2127 -295.56474537 + -0.2643 -295.56368658 + -0.3274 -295.56294781 + -0.3930 -295.56306559 + -0.4569 -295.56282567 + -0.5152 -295.56256649 + -0.5636 -295.56226384 + =========== =================== + +* Number of unique alpha determinants 22274 +* Number of unique beta determinants 22273 +* Saved determinants 163840 + +.. >>>>> [ RES MEM : 3.960560 GB ] [ VIRT MEM : 15.358002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.911867 s ] [ CPU TIME: 12741.496547 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3465505056083202 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3486719964 0.006241 0.551E-02 + 1 -295.3717588022 0.004369 0.224E-03 + 2 -295.3723334010 0.004380 0.182E-04 + 3 -295.3723821875 0.004458 0.155E-05 + 4 -295.3723866120 0.004464 0.142E-06 + 5 -295.3723869887 0.004465 0.106E-07 + 6 -295.3723870182 0.004467 0.712E-09 + 7 -295.3723870203 0.004467 0.528E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.974960 GB ] [ VIRT MEM : 15.439663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.925055 s ] [ CPU TIME: 13255.375627 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.830997 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.941181 s ] [ CPU TIME: 13257.456588 s ] <<<<< .. + +* Energy of state 1 -295.3723870202869 +* S^2 of state 1 0.4466882195917887E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.826370 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.149662 s ] [ CPU TIME: 13353.228126 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.831657 GB ] [ VIRT MEM : 15.224808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.204254 s ] [ CPU TIME: 13360.214911 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -295.3723870202869 + +.. >>>>> [ RES MEM : 3.853970 GB ] [ VIRT MEM : 15.246300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.250984 s ] [ CPU TIME: 13366.193431 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.853973 GB ] [ VIRT MEM : 15.246300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.264228 s ] [ CPU TIME: 13367.891250 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 +* Number of tasks 209479 +* Number of fragmented tasks 12778 +* Number of threads for PT2 128 +* Memory (Gb) 3.152422031499445 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.533619 0.757E-03 0.953149 0.328E-02 0.028865 0.242E-03 15.4379 + 4 -295.533717 0.551E-03 0.952835 0.175E-02 0.028908 0.187E-03 19.2364 + 5 -295.534737 0.109E-02 0.958641 0.625E-02 0.029108 0.231E-03 23.1543 + 6 -295.535141 0.909E-03 0.962245 0.599E-02 0.029161 0.184E-03 26.5546 + 7 -295.535026 0.780E-03 0.960093 0.546E-02 0.029183 0.159E-03 29.5611 + 8 -295.535125 0.679E-03 0.961206 0.484E-02 0.029179 0.137E-03 33.1028 + 9 -295.535352 0.633E-03 0.962315 0.440E-02 0.029226 0.126E-03 36.1687 + 10 -295.535781 0.696E-03 0.964846 0.457E-02 0.029292 0.133E-03 37.2905 + 11 -295.535533 0.678E-03 0.962257 0.490E-02 0.029282 0.120E-03 38.9818 + 12 -295.535619 0.577E-03 0.962538 0.408E-02 0.029303 0.112E-03 41.2228 + 13 -295.535582 0.531E-03 0.962102 0.377E-02 0.029306 0.102E-03 43.2071 + 14 -295.535604 0.491E-03 0.961908 0.349E-02 0.029321 0.959E-04 45.5095 + 15 -295.535815 0.520E-03 0.963019 0.343E-02 0.029370 0.102E-03 47.5977 + 17 -295.535866 0.510E-03 0.963285 0.322E-02 0.029380 0.101E-03 49.1799 + 18 -295.535999 0.499E-03 0.963971 0.312E-02 0.029403 0.977E-04 51.2935 + 19 -295.536036 0.453E-03 0.964065 0.289E-02 0.029407 0.889E-04 54.2576 + 20 -295.536110 0.436E-03 0.964634 0.280E-02 0.029410 0.844E-04 56.9105 + 22 -295.536004 0.415E-03 0.963740 0.261E-02 0.029394 0.827E-04 59.0322 + 23 -295.535918 0.406E-03 0.963179 0.256E-02 0.029379 0.805E-04 60.6663 + 24 -295.536017 0.401E-03 0.963944 0.257E-02 0.029391 0.780E-04 62.1612 + 25 -295.535971 0.382E-03 0.963119 0.248E-02 0.029398 0.746E-04 63.6228 + 27 -295.535865 0.433E-03 0.962555 0.277E-02 0.029377 0.821E-04 67.4200 + 28 -295.536010 0.442E-03 0.963628 0.288E-02 0.029398 0.819E-04 70.1858 + 29 -295.536062 0.429E-03 0.963862 0.279E-02 0.029412 0.802E-04 72.6710 + 30 -295.536155 0.431E-03 0.964024 0.271E-02 0.029442 0.833E-04 75.3479 + 31 -295.536027 0.436E-03 0.963333 0.271E-02 0.029418 0.840E-04 76.8014 + 32 -295.535923 0.435E-03 0.962771 0.268E-02 0.029397 0.839E-04 78.7287 + 33 -295.535942 0.426E-03 0.963464 0.275E-02 0.029383 0.798E-04 79.8979 + 34 -295.535992 0.416E-03 0.963808 0.269E-02 0.029392 0.779E-04 82.1844 + 35 -295.536008 0.401E-03 0.963781 0.259E-02 0.029397 0.749E-04 83.7405 + 36 -295.535917 0.400E-03 0.962956 0.265E-02 0.029389 0.733E-04 84.8916 + 37 -295.535856 0.392E-03 0.962351 0.262E-02 0.029387 0.715E-04 85.9060 + 39 -295.535985 0.395E-03 0.963198 0.257E-02 0.029408 0.741E-04 87.6713 + 40 -295.535978 0.385E-03 0.963090 0.251E-02 0.029409 0.723E-04 89.1541 + 41 -295.536059 0.384E-03 0.963585 0.249E-02 0.029423 0.717E-04 91.3724 + 42 -295.536140 0.364E-03 0.964474 0.242E-02 0.029425 0.661E-04 93.2992 + 43 -295.536189 0.358E-03 0.964673 0.237E-02 0.029437 0.657E-04 95.6002 + 45 -295.536090 0.355E-03 0.964127 0.237E-02 0.029420 0.643E-04 97.7929 + 47 -295.535992 0.362E-03 0.963262 0.239E-02 0.029410 0.666E-04 100.3511 + 48 -295.535976 0.355E-03 0.963177 0.234E-02 0.029408 0.652E-04 101.5108 + 49 -295.536044 0.354E-03 0.963536 0.232E-02 0.029421 0.652E-04 102.6113 + 50 -295.536134 0.344E-03 0.964308 0.227E-02 0.029429 0.633E-04 104.3281 + 51 -295.536059 0.346E-03 0.963869 0.227E-02 0.029416 0.632E-04 105.3748 + 52 -295.536169 0.357E-03 0.964514 0.232E-02 0.029436 0.650E-04 106.4876 + 54 -295.536191 0.353E-03 0.964806 0.230E-02 0.029436 0.640E-04 108.7054 + 56 -295.536141 0.357E-03 0.964573 0.230E-02 0.029424 0.652E-04 109.8939 + 58 -295.536167 0.349E-03 0.964782 0.225E-02 0.029428 0.636E-04 111.5242 + 60 -295.536169 0.339E-03 0.964905 0.218E-02 0.029426 0.620E-04 112.5619 + 61 -295.536197 0.334E-03 0.964983 0.214E-02 0.029432 0.613E-04 113.6617 + 63 -295.536251 0.322E-03 0.965543 0.213E-02 0.029435 0.578E-04 115.8381 + 65 -295.536235 0.316E-03 0.965446 0.207E-02 0.029432 0.573E-04 116.8748 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.943448705262869E-002 + ------- + +.. >>>>> [ RES MEM : 5.476059 GB ] [ VIRT MEM : 16.859264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.130099 s ] [ CPU TIME: 28392.941064 s ] <<<<< .. + +* Number of generators 163839 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.476059 GB ] [ VIRT MEM : 16.859264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.144869 s ] [ CPU TIME: 28394.827591 s ] <<<<< .. + +* Number of selectors 163839 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8261962857247498 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.37238702 +# PT2 -0.16385741 0.00031103 +# rPT2 -0.15917226 0.00030214 +# +# E+PT2 -295.53624443 0.00031103 +# E+rPT2 -295.53155928 0.00030214 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.466882195917887E-003 + E = -295.372387020287 + Variance = 0.965487335963727 +/- 2.040493952777285E-003 + PT norm = 0.171564818808020 +/- 1.645206937688456E-004 + PT2 = -0.163857411658109 +/- 3.110349842398169E-004 + rPT2 = -0.159172257893991 +/- 3.021416011914857E-004 + E+PT2 = -295.536244431945 +/- 3.110349842398169E-004 + E+rPT2 = -295.531559278181 +/- 3.021416011914857E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.68362250536 + Vee = 312.463731432749 + Vecp = 0.000000000000000E+000 + T = 294.989829669307 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1786 -295.56643231 + -0.2127 -295.56536508 + -0.2643 -295.56429329 + -0.3274 -295.56350803 + -0.3930 -295.56344870 + -0.4569 -295.56318237 + -0.5152 -295.56292102 + =========== =================== + +* Number of unique alpha determinants 39331 +* Number of unique beta determinants 39331 +* Saved determinants 327680 + +.. >>>>> [ RES MEM : 4.029110 GB ] [ VIRT MEM : 15.413055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.882454 s ] [ CPU TIME: 28691.447503 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6655737608671188 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3723870203 0.004467 0.360E-02 + 1 -295.3878657118 0.004684 0.333E-03 + 2 -295.3884023103 0.004857 0.328E-04 + 3 -295.3884958586 0.005075 0.465E-05 + 4 -295.3885083758 0.005151 0.616E-06 + 5 -295.3885099619 0.005177 0.723E-07 + 6 -295.3885101568 0.005189 0.896E-08 + 7 -295.3885101803 0.005193 0.104E-08 + 8 -295.3885101831 0.005194 0.126E-09 + 9 -295.3885101834 0.005194 0.134E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.359211 GB ] [ VIRT MEM : 15.842754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.190566 s ] [ CPU TIME: 30139.236412 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.041916 GB ] [ VIRT MEM : 15.413055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.218595 s ] [ CPU TIME: 30142.823671 s ] <<<<< .. + +* Energy of state 1 -295.3885101834226 +* S^2 of state 1 0.5194327567195710E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.025890 GB ] [ VIRT MEM : 15.403267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.380124 s ] [ CPU TIME: 30227.667149 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.031929 GB ] [ VIRT MEM : 15.403267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.497216 s ] [ CPU TIME: 30242.653822 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -295.3885101834226 + +.. >>>>> [ RES MEM : 4.062115 GB ] [ VIRT MEM : 15.434742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.611224 s ] [ CPU TIME: 30257.245376 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.062115 GB ] [ VIRT MEM : 15.434742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.616519 s ] [ CPU TIME: 30257.921341 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 399380 +* Number of fragmented tasks 13970 +* Number of threads for PT2 128 +* Memory (Gb) 6.296348138153553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.536509 0.713E-03 0.906572 0.893E-02 0.025497 0.442E-04 38.1081 + 4 -295.538633 0.237E-02 0.913415 0.930E-02 0.026056 0.616E-03 46.9024 + 5 -295.539643 0.207E-02 0.917924 0.877E-02 0.026251 0.496E-03 54.9189 + 6 -295.538542 0.204E-02 0.910606 0.106E-01 0.026069 0.441E-03 63.1478 + 7 -295.538722 0.171E-02 0.912039 0.905E-02 0.026084 0.366E-03 70.8166 + 8 -295.538614 0.148E-02 0.912788 0.783E-02 0.026032 0.320E-03 78.5672 + 9 -295.538500 0.132E-02 0.910129 0.730E-02 0.026060 0.290E-03 85.5847 + 10 -295.538687 0.119E-02 0.911850 0.670E-02 0.026071 0.261E-03 87.8871 + 11 -295.538633 0.108E-02 0.911466 0.606E-02 0.026063 0.235E-03 90.5459 + 12 -295.538827 0.102E-02 0.913292 0.597E-02 0.026076 0.217E-03 97.1289 + 13 -295.538672 0.946E-03 0.911408 0.581E-02 0.026073 0.200E-03 100.2338 + 14 -295.538368 0.928E-03 0.909301 0.578E-02 0.026026 0.191E-03 105.0041 + 15 -295.538222 0.875E-03 0.908917 0.539E-02 0.025992 0.181E-03 109.6982 + 17 -295.538228 0.777E-03 0.908043 0.485E-02 0.026016 0.160E-03 112.3955 + 18 -295.538432 0.761E-03 0.909190 0.472E-02 0.026053 0.155E-03 117.2416 + 19 -295.538455 0.727E-03 0.909938 0.453E-02 0.026044 0.149E-03 123.6574 + 20 -295.538465 0.689E-03 0.909853 0.429E-02 0.026050 0.142E-03 129.6631 + 21 -295.538397 0.659E-03 0.909705 0.408E-02 0.026034 0.136E-03 131.2801 + 22 -295.538289 0.623E-03 0.909483 0.384E-02 0.026005 0.128E-03 134.1943 + 23 -295.538058 0.640E-03 0.907633 0.412E-02 0.025973 0.126E-03 136.8124 + 24 -295.538003 0.603E-03 0.907564 0.388E-02 0.025957 0.120E-03 140.9816 + 25 -295.537795 0.616E-03 0.906163 0.398E-02 0.025926 0.120E-03 143.4993 + 26 -295.537825 0.592E-03 0.906371 0.383E-02 0.025928 0.115E-03 145.0463 + 27 -295.537978 0.590E-03 0.907093 0.375E-02 0.025956 0.114E-03 151.3326 + 28 -295.538034 0.571E-03 0.907389 0.363E-02 0.025965 0.110E-03 156.5354 + 29 -295.538175 0.536E-03 0.908048 0.343E-02 0.025994 0.104E-03 162.0662 + 30 -295.538295 0.531E-03 0.908896 0.342E-02 0.026011 0.102E-03 167.0968 + 31 -295.538524 0.563E-03 0.910001 0.349E-02 0.026055 0.108E-03 169.1383 + 32 -295.538589 0.549E-03 0.910767 0.346E-02 0.026055 0.105E-03 173.4563 + 33 -295.538613 0.535E-03 0.910832 0.340E-02 0.026061 0.100E-03 175.8770 + 34 -295.538637 0.520E-03 0.911345 0.334E-02 0.026057 0.974E-04 181.0019 + 35 -295.538655 0.508E-03 0.911593 0.329E-02 0.026058 0.953E-04 183.4129 + 36 -295.538790 0.511E-03 0.912571 0.334E-02 0.026079 0.951E-04 185.9965 + 37 -295.538754 0.496E-03 0.912479 0.318E-02 0.026066 0.943E-04 187.5977 + 38 -295.538912 0.508E-03 0.913726 0.334E-02 0.026084 0.937E-04 188.9752 + 39 -295.538956 0.497E-03 0.913870 0.326E-02 0.026095 0.919E-04 191.3156 + 40 -295.539014 0.488E-03 0.914169 0.319E-02 0.026105 0.901E-04 194.3150 + 41 -295.539064 0.474E-03 0.914378 0.307E-02 0.026113 0.868E-04 198.4245 + 42 -295.539210 0.485E-03 0.915026 0.307E-02 0.026144 0.903E-04 202.9154 + 43 -295.539179 0.475E-03 0.914877 0.300E-02 0.026139 0.883E-04 206.3740 + 44 -295.539052 0.481E-03 0.914276 0.299E-02 0.026113 0.902E-04 207.8827 + 45 -295.539049 0.472E-03 0.914303 0.293E-02 0.026109 0.884E-04 210.4058 + 46 -295.539079 0.462E-03 0.914404 0.287E-02 0.026116 0.868E-04 211.5729 + 47 -295.539012 0.457E-03 0.913935 0.285E-02 0.026107 0.854E-04 215.8511 + 48 -295.539097 0.455E-03 0.914576 0.280E-02 0.026118 0.852E-04 218.0270 + 49 -295.538981 0.461E-03 0.913924 0.282E-02 0.026097 0.859E-04 220.2442 + 50 -295.539068 0.460E-03 0.914258 0.278E-02 0.026116 0.863E-04 223.4773 + 51 -295.539016 0.453E-03 0.914174 0.273E-02 0.026103 0.857E-04 224.8663 + 52 -295.538994 0.445E-03 0.914073 0.268E-02 0.026101 0.840E-04 226.9200 + 53 -295.538986 0.439E-03 0.914062 0.264E-02 0.026101 0.825E-04 228.0736 + 54 -295.538852 0.451E-03 0.912964 0.281E-02 0.026086 0.823E-04 230.0391 + 55 -295.538774 0.450E-03 0.912593 0.279E-02 0.026069 0.824E-04 232.1554 + 56 -295.538742 0.443E-03 0.912490 0.274E-02 0.026062 0.813E-04 233.5679 + 58 -295.538866 0.440E-03 0.913381 0.270E-02 0.026079 0.815E-04 236.5241 + 60 -295.538996 0.440E-03 0.913958 0.268E-02 0.026105 0.815E-04 238.2310 + 61 -295.539026 0.434E-03 0.913938 0.263E-02 0.026115 0.808E-04 239.6351 + 62 -295.538994 0.428E-03 0.913724 0.260E-02 0.026110 0.797E-04 241.2483 + 63 -295.538936 0.425E-03 0.913343 0.258E-02 0.026100 0.790E-04 243.6587 + 65 -295.538979 0.420E-03 0.913770 0.255E-02 0.026103 0.786E-04 245.6206 + 67 -295.539072 0.413E-03 0.914226 0.250E-02 0.026121 0.773E-04 247.5880 + 68 -295.538991 0.415E-03 0.913789 0.250E-02 0.026105 0.778E-04 249.1803 + 69 -295.538946 0.411E-03 0.913497 0.248E-02 0.026097 0.771E-04 251.4204 + 71 -295.539108 0.417E-03 0.914481 0.252E-02 0.026123 0.774E-04 254.2932 + 73 -295.539195 0.410E-03 0.914864 0.246E-02 0.026141 0.763E-04 256.1120 + 74 -295.539176 0.414E-03 0.914715 0.253E-02 0.026140 0.757E-04 258.6979 + 75 -295.539264 0.418E-03 0.915143 0.253E-02 0.026157 0.766E-04 260.2532 + 76 -295.539186 0.420E-03 0.914731 0.253E-02 0.026142 0.770E-04 261.4438 + 77 -295.539173 0.415E-03 0.914633 0.250E-02 0.026140 0.760E-04 263.7675 + 78 -295.539158 0.409E-03 0.914544 0.247E-02 0.026137 0.751E-04 265.7714 + 80 -295.539177 0.393E-03 0.914735 0.236E-02 0.026137 0.727E-04 268.7676 + 81 -295.539178 0.388E-03 0.914710 0.233E-02 0.026139 0.718E-04 269.9931 + 82 -295.539141 0.385E-03 0.914580 0.230E-02 0.026131 0.714E-04 271.6688 + 84 -295.539237 0.383E-03 0.915429 0.233E-02 0.026140 0.703E-04 274.2725 + 85 -295.539299 0.384E-03 0.915677 0.232E-02 0.026153 0.707E-04 275.5046 + 86 -295.539294 0.379E-03 0.915678 0.229E-02 0.026151 0.699E-04 277.7932 + 87 -295.539361 0.370E-03 0.916211 0.223E-02 0.026158 0.686E-04 280.2842 + 89 -295.539431 0.369E-03 0.916531 0.223E-02 0.026174 0.683E-04 282.0743 + 91 -295.539504 0.371E-03 0.917069 0.226E-02 0.026184 0.680E-04 285.1349 + 92 -295.539505 0.367E-03 0.917131 0.224E-02 0.026183 0.673E-04 286.6681 + 93 -295.539481 0.364E-03 0.917011 0.222E-02 0.026179 0.667E-04 288.4436 + 95 -295.539466 0.357E-03 0.916832 0.216E-02 0.026177 0.660E-04 290.0273 + 96 -295.539451 0.353E-03 0.916645 0.215E-02 0.026178 0.653E-04 291.3736 + 97 -295.539462 0.350E-03 0.916834 0.213E-02 0.026177 0.647E-04 293.4122 + 98 -295.539454 0.346E-03 0.916794 0.211E-02 0.026175 0.640E-04 294.5686 + 101 -295.539607 0.346E-03 0.917586 0.207E-02 0.026202 0.647E-04 295.9586 + 103 -295.539648 0.342E-03 0.917769 0.207E-02 0.026212 0.638E-04 298.2868 + 104 -295.539646 0.339E-03 0.917776 0.205E-02 0.026211 0.632E-04 299.6520 + 105 -295.539627 0.336E-03 0.917650 0.203E-02 0.026208 0.627E-04 301.6064 + 108 -295.539714 0.334E-03 0.918198 0.201E-02 0.026222 0.623E-04 303.0430 + 110 -295.539745 0.329E-03 0.918494 0.200E-02 0.026225 0.612E-04 304.8782 + 111 -295.539748 0.326E-03 0.918622 0.198E-02 0.026222 0.607E-04 306.3535 + 113 -295.539688 0.324E-03 0.918234 0.197E-02 0.026212 0.601E-04 308.6240 + 114 -295.539684 0.313E-03 0.918280 0.189E-02 0.026210 0.587E-04 310.3042 + 116 -295.539663 0.312E-03 0.918207 0.188E-02 0.026205 0.584E-04 311.6865 + 118 -295.539710 0.309E-03 0.918476 0.186E-02 0.026213 0.578E-04 312.8508 + 120 -295.539760 0.306E-03 0.918858 0.185E-02 0.026219 0.571E-04 315.1622 + 122 -295.539670 0.308E-03 0.918302 0.189E-02 0.026204 0.566E-04 316.6716 + 123 -295.539644 0.306E-03 0.918142 0.188E-02 0.026200 0.563E-04 318.8169 + 124 -295.539656 0.304E-03 0.918143 0.186E-02 0.026204 0.559E-04 321.0532 + 125 -295.539638 0.302E-03 0.918033 0.185E-02 0.026201 0.556E-04 322.0640 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.620060958802844E-002 + ------- + +.. >>>>> [ RES MEM : 4.031387 GB ] [ VIRT MEM : 15.379940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 607.040128 s ] [ CPU TIME: 71750.498095 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.031387 GB ] [ VIRT MEM : 15.379940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 607.047258 s ] [ CPU TIME: 71751.409105 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8399309155381861 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.38851018 +# PT2 -0.15112795 0.00030224 +# rPT2 -0.14726940 0.00029453 +# +# E+PT2 -295.53963813 0.00030224 +# E+rPT2 -295.53577959 0.00029453 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 5.194327567195710E-003 + E = -295.388510183423 + Variance = 0.918033268293689 +/- 1.853049780968590E-003 + PT norm = 0.161866023575142 +/- 1.717177218664039E-004 + PT2 = -0.151127950188739 +/- 3.022433870382129E-004 + rPT2 = -0.147269402080564 +/- 2.945266103082413E-004 + E+PT2 = -295.539638133611 +/- 3.022433870382129E-004 + E+rPT2 = -295.535779585503 +/- 2.945266103082413E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.70401502575 + Vee = 312.435361199505 + Vecp = 0.000000000000000E+000 + T = 295.022469259807 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1592 -295.58799581 + -0.1786 -295.57447245 + -0.2127 -295.56915602 + -0.2643 -295.56654812 + -0.3274 -295.56512407 + -0.3930 -295.56467406 + -0.4569 -295.56422548 + =========== =================== + +* Number of unique alpha determinants 65563 +* Number of unique beta determinants 65561 +* Saved determinants 655360 + +.. >>>>> [ RES MEM : 4.046505 GB ] [ VIRT MEM : 15.403042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 614.078181 s ] [ CPU TIME: 72275.669042 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.262248173356056 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3885101834 0.005194 0.294E-02 + 1 -295.4018720794 0.005619 0.277E-03 + 2 -295.4022706719 0.005813 0.270E-04 + 3 -295.4023555621 0.006099 0.502E-05 + 4 -295.4023698536 0.006214 0.870E-06 + 5 -295.4023721334 0.006257 0.139E-06 + 6 -295.4023725266 0.006282 0.242E-07 + 7 -295.4023725949 0.006295 0.408E-08 + 8 -295.4023726064 0.006299 0.562E-09 + 9 -295.4023726080 0.006301 0.692E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.759220 GB ] [ VIRT MEM : 16.337975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.868458 s ] [ CPU TIME: 75577.133927 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.124420 GB ] [ VIRT MEM : 15.478588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 639.935170 s ] [ CPU TIME: 75585.671742 s ] <<<<< .. + +* Energy of state 1 -295.4023726079558 +* S^2 of state 1 0.6300667161442835E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.112751 GB ] [ VIRT MEM : 15.478588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.195797 s ] [ CPU TIME: 75726.147265 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.009125 GB ] [ VIRT MEM : 15.350475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.449331 s ] [ CPU TIME: 75758.596706 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -295.4023726079558 + +.. >>>>> [ RES MEM : 4.081490 GB ] [ VIRT MEM : 15.433090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.624932 s ] [ CPU TIME: 75781.067806 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.081490 GB ] [ VIRT MEM : 15.433090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 644.634153 s ] [ CPU TIME: 75782.247929 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 793299 +* Number of fragmented tasks 15041 +* Number of threads for PT2 128 +* Memory (Gb) 12.58426653094590 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.541862 0.191E-02 0.870822 0.130E-01 0.023461 0.330E-03 93.2552 + 4 -295.541596 0.132E-02 0.868951 0.907E-02 0.023418 0.227E-03 113.4778 + 5 -295.541270 0.107E-02 0.865641 0.749E-02 0.023385 0.184E-03 131.7804 + 6 -295.542309 0.139E-02 0.870199 0.776E-02 0.023613 0.278E-03 152.0813 + 7 -295.542640 0.121E-02 0.871250 0.660E-02 0.023680 0.241E-03 165.9731 + 8 -295.541965 0.125E-02 0.868867 0.619E-02 0.023521 0.265E-03 184.2447 + 9 -295.542060 0.112E-02 0.868765 0.550E-02 0.023548 0.235E-03 202.0313 + 10 -295.541416 0.119E-02 0.865602 0.587E-02 0.023416 0.250E-03 206.3497 + 11 -295.541370 0.108E-02 0.865773 0.530E-02 0.023393 0.227E-03 211.8093 + 12 -295.540904 0.113E-02 0.862684 0.601E-02 0.023319 0.225E-03 223.9573 + 13 -295.541337 0.113E-02 0.865430 0.619E-02 0.023389 0.219E-03 231.7429 + 14 -295.542096 0.130E-02 0.870099 0.744E-02 0.023522 0.243E-03 245.2115 + 15 -295.541750 0.126E-02 0.868299 0.716E-02 0.023457 0.235E-03 257.5250 + 16 -295.541662 0.117E-02 0.867388 0.679E-02 0.023448 0.218E-03 258.7817 + 17 -295.542056 0.117E-02 0.869755 0.681E-02 0.023515 0.215E-03 263.1400 + 18 -295.541833 0.113E-02 0.868291 0.658E-02 0.023481 0.206E-03 273.1139 + 19 -295.542129 0.112E-02 0.870232 0.658E-02 0.023528 0.202E-03 287.4450 + 20 -295.542403 0.109E-02 0.872088 0.652E-02 0.023569 0.196E-03 302.2378 + 21 -295.542585 0.106E-02 0.873219 0.630E-02 0.023599 0.189E-03 304.9741 + 22 -295.542407 0.102E-02 0.872198 0.605E-02 0.023571 0.182E-03 312.0820 + 23 -295.542109 0.102E-02 0.870891 0.593E-02 0.023506 0.186E-03 316.7772 + 24 -295.542128 0.974E-03 0.870901 0.567E-02 0.023511 0.178E-03 325.3605 + 25 -295.541968 0.936E-03 0.869611 0.553E-02 0.023491 0.169E-03 328.9874 + 26 -295.541823 0.911E-03 0.868985 0.535E-02 0.023460 0.165E-03 332.4237 + 27 -295.541987 0.892E-03 0.869816 0.521E-02 0.023489 0.162E-03 346.2776 + 28 -295.541768 0.887E-03 0.868500 0.520E-02 0.023454 0.160E-03 359.4283 + 29 -295.541838 0.859E-03 0.868717 0.502E-02 0.023474 0.155E-03 371.1611 + 30 -295.541883 0.831E-03 0.869446 0.490E-02 0.023471 0.150E-03 383.5687 + 31 -295.541908 0.793E-03 0.869724 0.468E-02 0.023474 0.144E-03 387.4573 + 32 -295.541961 0.770E-03 0.870023 0.454E-02 0.023484 0.139E-03 398.9936 + 33 -295.542236 0.796E-03 0.871546 0.466E-02 0.023536 0.145E-03 403.8030 + 34 -295.542082 0.797E-03 0.870583 0.466E-02 0.023512 0.145E-03 416.1551 + 35 -295.542076 0.774E-03 0.870308 0.453E-02 0.023518 0.141E-03 420.5523 + 36 -295.541984 0.750E-03 0.870046 0.443E-02 0.023495 0.136E-03 426.5064 + 37 -295.541804 0.751E-03 0.868726 0.451E-02 0.023468 0.134E-03 430.2882 + 38 -295.541874 0.735E-03 0.869464 0.445E-02 0.023472 0.131E-03 434.7078 + 39 -295.541836 0.726E-03 0.869033 0.443E-02 0.023468 0.129E-03 440.4833 + 40 -295.541745 0.713E-03 0.868490 0.435E-02 0.023453 0.126E-03 445.2574 + 41 -295.541871 0.707E-03 0.869168 0.430E-02 0.023477 0.126E-03 455.4756 + 42 -295.541737 0.703E-03 0.867978 0.436E-02 0.023464 0.123E-03 465.6716 + 43 -295.541736 0.685E-03 0.868160 0.427E-02 0.023459 0.120E-03 476.2156 + 44 -295.541630 0.678E-03 0.867412 0.424E-02 0.023444 0.118E-03 480.7735 + 45 -295.541591 0.664E-03 0.867390 0.414E-02 0.023433 0.116E-03 486.5560 + 46 -295.541759 0.671E-03 0.868615 0.423E-02 0.023456 0.116E-03 488.8557 + 47 -295.541724 0.660E-03 0.868482 0.419E-02 0.023450 0.113E-03 498.7677 + 48 -295.541573 0.664E-03 0.867548 0.421E-02 0.023424 0.114E-03 503.0341 + 49 -295.541450 0.662E-03 0.866677 0.422E-02 0.023406 0.113E-03 507.4110 + 50 -295.541524 0.639E-03 0.867121 0.408E-02 0.023421 0.109E-03 514.8526 + 51 -295.541495 0.627E-03 0.866980 0.400E-02 0.023415 0.107E-03 519.6935 + 52 -295.541360 0.629E-03 0.866187 0.400E-02 0.023391 0.107E-03 523.6589 + 53 -295.541410 0.619E-03 0.866828 0.398E-02 0.023393 0.105E-03 527.0128 + 54 -295.541295 0.618E-03 0.865980 0.400E-02 0.023377 0.104E-03 532.4996 + 55 -295.541309 0.607E-03 0.865986 0.392E-02 0.023383 0.103E-03 537.0368 + 56 -295.541194 0.595E-03 0.865165 0.382E-02 0.023368 0.101E-03 539.0150 + 58 -295.541099 0.579E-03 0.864770 0.370E-02 0.023344 0.993E-04 546.1852 + 59 -295.541155 0.572E-03 0.865167 0.366E-02 0.023352 0.979E-04 547.3878 + 60 -295.541044 0.573E-03 0.864422 0.367E-02 0.023336 0.976E-04 552.1851 + 61 -295.541032 0.563E-03 0.864277 0.362E-02 0.023335 0.960E-04 556.6951 + 62 -295.541103 0.559E-03 0.864781 0.359E-02 0.023346 0.950E-04 561.3850 + 63 -295.541037 0.558E-03 0.864259 0.359E-02 0.023337 0.943E-04 567.0647 + 64 -295.541021 0.549E-03 0.864050 0.354E-02 0.023338 0.928E-04 568.3675 + 65 -295.541060 0.542E-03 0.864214 0.349E-02 0.023345 0.917E-04 570.3314 + 67 -295.541027 0.527E-03 0.864012 0.340E-02 0.023340 0.891E-04 574.2832 + 68 -295.540982 0.521E-03 0.863664 0.337E-02 0.023333 0.881E-04 577.8066 + 69 -295.541198 0.558E-03 0.864823 0.352E-02 0.023373 0.956E-04 582.5989 + 70 -295.541268 0.549E-03 0.865357 0.347E-02 0.023383 0.940E-04 583.8641 + 71 -295.541314 0.543E-03 0.865755 0.344E-02 0.023387 0.927E-04 588.7325 + 72 -295.541310 0.535E-03 0.865821 0.339E-02 0.023383 0.915E-04 590.0534 + 73 -295.541267 0.529E-03 0.865558 0.336E-02 0.023375 0.906E-04 592.8776 + 74 -295.541238 0.523E-03 0.865314 0.332E-02 0.023372 0.894E-04 599.9446 + 75 -295.541214 0.517E-03 0.865319 0.327E-02 0.023364 0.886E-04 602.2915 + 76 -295.541196 0.510E-03 0.865206 0.323E-02 0.023362 0.874E-04 605.4670 + 77 -295.541295 0.513E-03 0.865698 0.323E-02 0.023381 0.884E-04 611.4824 + 78 -295.541357 0.510E-03 0.866103 0.321E-02 0.023391 0.877E-04 618.3906 + 80 -295.541375 0.497E-03 0.865858 0.312E-02 0.023403 0.860E-04 624.1836 + 81 -295.541403 0.492E-03 0.866093 0.309E-02 0.023405 0.850E-04 626.2049 + 82 -295.541406 0.486E-03 0.866182 0.305E-02 0.023404 0.839E-04 630.7698 + 83 -295.541337 0.484E-03 0.866145 0.305E-02 0.023382 0.832E-04 632.5868 + 84 -295.541307 0.479E-03 0.866069 0.301E-02 0.023375 0.826E-04 636.2210 + 85 -295.541327 0.474E-03 0.866384 0.299E-02 0.023374 0.816E-04 639.8566 + 86 -295.541347 0.469E-03 0.866518 0.296E-02 0.023377 0.807E-04 644.3680 + 87 -295.541395 0.466E-03 0.866669 0.293E-02 0.023388 0.806E-04 650.1453 + 89 -295.541416 0.456E-03 0.866818 0.287E-02 0.023391 0.788E-04 653.9071 + 90 -295.541332 0.459E-03 0.866204 0.291E-02 0.023379 0.788E-04 655.8885 + 91 -295.541268 0.458E-03 0.865798 0.290E-02 0.023369 0.787E-04 661.7868 + 92 -295.541248 0.452E-03 0.865664 0.288E-02 0.023366 0.772E-04 665.4623 + 93 -295.541314 0.452E-03 0.865970 0.287E-02 0.023379 0.774E-04 668.2152 + 94 -295.541270 0.449E-03 0.865666 0.285E-02 0.023372 0.769E-04 670.1026 + 95 -295.541249 0.445E-03 0.865535 0.283E-02 0.023368 0.762E-04 672.3595 + 96 -295.541290 0.442E-03 0.865710 0.280E-02 0.023376 0.758E-04 676.7432 + 97 -295.541257 0.439E-03 0.865428 0.279E-02 0.023372 0.751E-04 681.0035 + 98 -295.541249 0.434E-03 0.865432 0.276E-02 0.023368 0.744E-04 683.5205 + 100 -295.541210 0.424E-03 0.865200 0.270E-02 0.023363 0.729E-04 687.2781 + 101 -295.541207 0.419E-03 0.865160 0.267E-02 0.023363 0.722E-04 688.6286 + 103 -295.541232 0.412E-03 0.865489 0.263E-02 0.023363 0.708E-04 692.9421 + 104 -295.541210 0.408E-03 0.865384 0.261E-02 0.023358 0.703E-04 697.0291 + 105 -295.541138 0.411E-03 0.864929 0.262E-02 0.023346 0.707E-04 701.0020 + 107 -295.541154 0.406E-03 0.865071 0.258E-02 0.023348 0.699E-04 703.5818 + 109 -295.541133 0.397E-03 0.864936 0.253E-02 0.023344 0.686E-04 706.5609 + 110 -295.541170 0.395E-03 0.865105 0.251E-02 0.023351 0.684E-04 709.5542 + 111 -295.541195 0.392E-03 0.865257 0.249E-02 0.023356 0.679E-04 713.4578 + 112 -295.541188 0.389E-03 0.865138 0.247E-02 0.023356 0.673E-04 714.7719 + 113 -295.541213 0.386E-03 0.865282 0.245E-02 0.023361 0.668E-04 718.4199 + 114 -295.541221 0.383E-03 0.865332 0.243E-02 0.023362 0.663E-04 722.2585 + 115 -295.541220 0.380E-03 0.865310 0.241E-02 0.023362 0.657E-04 725.3603 + 117 -295.541279 0.375E-03 0.865652 0.239E-02 0.023373 0.650E-04 726.7676 + 118 -295.541238 0.375E-03 0.865372 0.238E-02 0.023366 0.648E-04 728.0468 + 120 -295.541188 0.368E-03 0.865052 0.234E-02 0.023358 0.638E-04 733.0044 + 122 -295.541169 0.362E-03 0.864797 0.231E-02 0.023359 0.628E-04 737.3554 + 123 -295.541160 0.359E-03 0.864733 0.229E-02 0.023358 0.623E-04 741.4084 + 124 -295.541136 0.357E-03 0.864588 0.227E-02 0.023353 0.620E-04 745.5303 + 125 -295.541149 0.355E-03 0.864671 0.226E-02 0.023355 0.615E-04 749.9404 + 126 -295.541140 0.352E-03 0.864590 0.224E-02 0.023354 0.610E-04 753.9069 + 127 -295.541172 0.351E-03 0.864658 0.222E-02 0.023363 0.611E-04 755.2196 + 128 -295.541169 0.348E-03 0.864665 0.221E-02 0.023362 0.606E-04 758.4630 + 129 -295.541167 0.345E-03 0.864658 0.219E-02 0.023361 0.601E-04 760.1782 + 131 -295.541129 0.340E-03 0.864294 0.217E-02 0.023360 0.590E-04 763.4556 + 132 -295.541127 0.338E-03 0.864341 0.215E-02 0.023359 0.586E-04 764.7834 + 134 -295.541126 0.333E-03 0.864323 0.212E-02 0.023359 0.577E-04 767.6244 + 135 -295.541083 0.333E-03 0.864022 0.213E-02 0.023352 0.577E-04 768.6838 + 136 -295.541100 0.331E-03 0.864144 0.212E-02 0.023355 0.573E-04 772.0275 + 137 -295.541045 0.333E-03 0.863782 0.213E-02 0.023347 0.575E-04 776.1086 + 138 -295.541049 0.331E-03 0.863851 0.212E-02 0.023346 0.571E-04 779.3039 + 139 -295.541048 0.328E-03 0.863947 0.210E-02 0.023344 0.567E-04 780.7215 + 141 -295.540993 0.326E-03 0.863489 0.208E-02 0.023339 0.566E-04 783.6250 + 142 -295.541004 0.323E-03 0.863597 0.207E-02 0.023339 0.562E-04 786.5535 + 143 -295.541004 0.321E-03 0.863605 0.205E-02 0.023339 0.558E-04 790.5713 + 144 -295.541021 0.319E-03 0.863615 0.204E-02 0.023345 0.557E-04 792.6956 + 145 -295.541034 0.317E-03 0.863654 0.203E-02 0.023348 0.554E-04 794.0674 + 146 -295.541034 0.315E-03 0.863679 0.201E-02 0.023348 0.550E-04 796.2251 + 147 -295.541035 0.313E-03 0.863651 0.200E-02 0.023349 0.546E-04 799.8479 + 148 -295.541019 0.311E-03 0.863487 0.199E-02 0.023347 0.543E-04 802.1793 + 149 -295.540986 0.310E-03 0.863237 0.199E-02 0.023343 0.539E-04 804.9816 + 151 -295.541060 0.311E-03 0.863686 0.199E-02 0.023355 0.539E-04 808.4219 + 152 -295.541046 0.309E-03 0.863675 0.198E-02 0.023351 0.537E-04 812.6160 + 153 -295.541033 0.307E-03 0.863578 0.197E-02 0.023349 0.534E-04 816.3988 + 154 -295.541002 0.307E-03 0.863379 0.197E-02 0.023344 0.533E-04 819.5734 + 155 -295.540985 0.305E-03 0.863309 0.195E-02 0.023339 0.531E-04 823.2641 + 156 -295.540998 0.304E-03 0.863445 0.195E-02 0.023340 0.528E-04 826.1966 + 157 -295.540976 0.303E-03 0.863351 0.194E-02 0.023336 0.527E-04 828.1097 + 158 -295.541012 0.303E-03 0.863586 0.194E-02 0.023341 0.527E-04 829.9607 + 159 -295.541007 0.302E-03 0.863447 0.193E-02 0.023342 0.524E-04 832.8006 + 160 -295.540968 0.303E-03 0.863211 0.193E-02 0.023336 0.525E-04 835.7434 + 162 -295.540970 0.299E-03 0.863186 0.190E-02 0.023337 0.519E-04 838.3951 + 163 -295.540998 0.298E-03 0.863330 0.190E-02 0.023342 0.518E-04 842.5716 + 165 -295.540997 0.297E-03 0.863385 0.189E-02 0.023341 0.515E-04 845.6394 + 167 -295.540966 0.295E-03 0.863218 0.186E-02 0.023335 0.513E-04 851.7338 + 169 -295.540995 0.293E-03 0.863390 0.185E-02 0.023341 0.511E-04 853.9871 + 170 -295.541034 0.294E-03 0.863622 0.185E-02 0.023347 0.512E-04 857.5171 + 171 -295.541073 0.295E-03 0.863830 0.185E-02 0.023354 0.514E-04 860.1266 + 172 -295.541133 0.299E-03 0.864187 0.187E-02 0.023364 0.521E-04 863.9106 + 174 -295.541167 0.302E-03 0.864296 0.188E-02 0.023372 0.526E-04 867.0566 + 175 -295.541182 0.300E-03 0.864389 0.187E-02 0.023374 0.524E-04 870.8613 + 176 -295.541216 0.300E-03 0.864639 0.188E-02 0.023379 0.523E-04 874.9806 + 179 -295.541174 0.296E-03 0.864470 0.186E-02 0.023370 0.516E-04 876.9815 + 180 -295.541187 0.295E-03 0.864506 0.185E-02 0.023373 0.514E-04 878.7254 + 181 -295.541198 0.294E-03 0.864622 0.184E-02 0.023374 0.511E-04 881.8859 + 182 -295.541195 0.292E-03 0.864662 0.183E-02 0.023372 0.508E-04 885.6260 + 185 -295.541198 0.288E-03 0.864697 0.180E-02 0.023372 0.501E-04 887.7756 + 186 -295.541195 0.288E-03 0.864647 0.181E-02 0.023372 0.499E-04 890.6863 + 188 -295.541164 0.286E-03 0.864457 0.180E-02 0.023367 0.495E-04 893.2774 + 189 -295.541181 0.285E-03 0.864556 0.179E-02 0.023370 0.493E-04 895.2315 + 190 -295.541169 0.283E-03 0.864458 0.178E-02 0.023368 0.491E-04 898.7266 + 191 -295.541160 0.282E-03 0.864358 0.178E-02 0.023368 0.488E-04 901.2176 + 192 -295.541143 0.281E-03 0.864211 0.177E-02 0.023366 0.486E-04 904.0570 + 193 -295.541129 0.278E-03 0.864094 0.176E-02 0.023364 0.482E-04 906.0378 + 194 -295.541145 0.277E-03 0.864220 0.175E-02 0.023367 0.480E-04 909.2523 + 195 -295.541155 0.276E-03 0.864253 0.174E-02 0.023369 0.478E-04 911.6113 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.336862908214704E-002 + ------- + +.. >>>>> [ RES MEM : 10.625343 GB ] [ VIRT MEM : 23.159973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.134385 s ] [ CPU TIME: 191994.401788 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.625164 GB ] [ VIRT MEM : 23.159992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.152211 s ] [ CPU TIME: 191996.683415 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8529527031795009 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.40237261 +# PT2 -0.13878242 0.00027618 +# rPT2 -0.13561332 0.00026987 +# +# E+PT2 -295.54115502 0.00027618 +# E+rPT2 -295.53798593 0.00026987 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 6.300667161442835E-003 + E = -295.402372607956 + Variance = 0.864253210647803 +/- 1.742492726105683E-003 + PT norm = 0.152868011965051 +/- 1.564490149279157E-004 + PT2 = -0.138782415811538 +/- 2.761797970868388E-004 + rPT2 = -0.135613318473531 +/- 2.698732296831717E-004 + E+PT2 = -295.541155023767 +/- 2.761797970868388E-004 + E+rPT2 = -295.537985926429 +/- 2.698732296831717E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.72117505798 + Vee = 312.408401412030 + Vecp = 0.000000000000000E+000 + T = 295.052726654975 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1473 -295.56365572 + -0.1592 -295.57534686 + -0.1786 -295.57290416 + -0.2127 -295.56961286 + -0.2643 -295.56726117 + -0.3274 -295.56581417 + -0.3930 -295.56526270 + =========== =================== + +* Number of unique alpha determinants 107872 +* Number of unique beta determinants 107861 +* Saved determinants 1310720 + +.. >>>>> [ RES MEM : 3.096313 GB ] [ VIRT MEM : 14.766308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1574.793538 s ] [ CPU TIME: 193101.518809 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.402294073253870 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4023726080 0.006301 0.268E-02 + 1 -295.4150929239 0.006715 0.308E-03 + 2 -295.4154269611 0.006804 0.199E-04 + 3 -295.4154925763 0.007031 0.376E-05 + 4 -295.4155038887 0.007130 0.700E-06 + 5 -295.4155058365 0.007166 0.118E-06 + 6 -295.4155061703 0.007183 0.228E-07 + 7 -295.4155062320 0.007193 0.415E-08 + 8 -295.4155062437 0.007198 0.756E-09 + 9 -295.4155062459 0.007200 0.113E-09 + 10 -295.4155062462 0.007201 0.185E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.666878 GB ] [ VIRT MEM : 16.734112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1638.617861 s ] [ CPU TIME: 201203.622439 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.338718 GB ] [ VIRT MEM : 15.015350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1638.765008 s ] [ CPU TIME: 201222.402868 s ] <<<<< .. + +* Energy of state 1 -295.4155062462232 +* S^2 of state 1 0.7200985613586274E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.309929 GB ] [ VIRT MEM : 15.001011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1647.307571 s ] [ CPU TIME: 201381.980748 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.948048 GB ] [ VIRT MEM : 14.594833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1647.852055 s ] [ CPU TIME: 201446.901689 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -295.4155062462232 + +.. >>>>> [ RES MEM : 3.145763 GB ] [ VIRT MEM : 14.814003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1648.215592 s ] [ CPU TIME: 201493.428326 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.155388 GB ] [ VIRT MEM : 14.824749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1648.236207 s ] [ CPU TIME: 201496.066297 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1539967 +* Number of fragmented tasks 16040 +* Number of threads for PT2 128 +* Memory (Gb) 25.16010345466435 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.543106 0.402E-02 0.820809 0.292E-01 0.020744 0.591E-03 471.6924 + 4 -295.542921 0.272E-02 0.818584 0.195E-01 0.020747 0.407E-03 575.6424 + 5 -295.542943 0.203E-02 0.819496 0.146E-01 0.020721 0.305E-03 668.6182 + 6 -295.542902 0.163E-02 0.818724 0.117E-01 0.020728 0.246E-03 765.7479 + 7 -295.542987 0.136E-02 0.818725 0.981E-02 0.020775 0.212E-03 845.7385 + 8 -295.543439 0.124E-02 0.821654 0.882E-02 0.020841 0.191E-03 939.3489 + 9 -295.543324 0.109E-02 0.820527 0.786E-02 0.020828 0.166E-03 1030.6593 + 10 -295.543819 0.108E-02 0.822683 0.734E-02 0.020923 0.174E-03 1047.2145 + 11 -295.543133 0.120E-02 0.816686 0.904E-02 0.020856 0.171E-03 1073.5117 + 12 -295.542626 0.119E-02 0.813332 0.878E-02 0.020777 0.173E-03 1139.1517 + 13 -295.543117 0.120E-02 0.817318 0.903E-02 0.020837 0.170E-03 1170.2561 + 14 -295.543523 0.119E-02 0.819232 0.857E-02 0.020915 0.176E-03 1233.4495 + 15 -295.543183 0.115E-02 0.817434 0.804E-02 0.020853 0.177E-03 1295.4919 + 16 -295.543805 0.125E-02 0.821108 0.839E-02 0.020958 0.197E-03 1302.0295 + 17 -295.543702 0.117E-02 0.820379 0.791E-02 0.020942 0.185E-03 1329.7334 + 18 -295.543789 0.111E-02 0.821011 0.748E-02 0.020954 0.175E-03 1381.8408 + 19 -295.543541 0.108E-02 0.819197 0.725E-02 0.020924 0.170E-03 1450.7159 + 20 -295.543329 0.105E-02 0.818088 0.697E-02 0.020881 0.167E-03 1524.0250 + 21 -295.542959 0.106E-02 0.815882 0.699E-02 0.020819 0.171E-03 1533.9308 + 22 -295.543348 0.108E-02 0.818671 0.719E-02 0.020873 0.173E-03 1569.0040 + 23 -295.543534 0.105E-02 0.819665 0.694E-02 0.020907 0.168E-03 1591.1987 + 24 -295.543377 0.102E-02 0.818094 0.682E-02 0.020896 0.161E-03 1626.0499 + 25 -295.543346 0.985E-03 0.817763 0.658E-02 0.020893 0.158E-03 1648.0979 + 26 -295.543144 0.968E-03 0.816601 0.643E-02 0.020859 0.155E-03 1663.5424 + 27 -295.543322 0.948E-03 0.817367 0.623E-02 0.020897 0.154E-03 1730.7929 + 28 -295.543432 0.920E-03 0.818386 0.609E-02 0.020908 0.149E-03 1795.9864 + 29 -295.543175 0.925E-03 0.816843 0.608E-02 0.020864 0.151E-03 1854.6046 + 30 -295.543208 0.894E-03 0.817139 0.588E-02 0.020866 0.145E-03 1911.1825 + 31 -295.543223 0.865E-03 0.817269 0.568E-02 0.020870 0.141E-03 1930.9083 + 32 -295.543114 0.844E-03 0.816349 0.558E-02 0.020855 0.137E-03 1985.9180 + 33 -295.543030 0.822E-03 0.815377 0.549E-02 0.020852 0.133E-03 2014.2747 + 34 -295.543219 0.828E-03 0.816729 0.552E-02 0.020878 0.134E-03 2076.8909 + 35 -295.543235 0.804E-03 0.816617 0.536E-02 0.020886 0.130E-03 2096.6908 + 36 -295.543147 0.789E-03 0.815573 0.526E-02 0.020883 0.129E-03 2124.4338 + 37 -295.542991 0.783E-03 0.814613 0.521E-02 0.020857 0.128E-03 2146.5669 + 38 -295.542993 0.762E-03 0.814387 0.507E-02 0.020863 0.125E-03 2161.2669 + 39 -295.542932 0.750E-03 0.814207 0.499E-02 0.020846 0.122E-03 2189.9760 + 40 -295.542864 0.734E-03 0.813978 0.487E-02 0.020831 0.120E-03 2205.8517 + 41 -295.543028 0.734E-03 0.815013 0.486E-02 0.020857 0.120E-03 2260.4607 + 42 -295.542841 0.741E-03 0.813915 0.487E-02 0.020823 0.122E-03 2310.5636 + 43 -295.542890 0.721E-03 0.814154 0.475E-02 0.020832 0.119E-03 2364.4869 + 44 -295.542849 0.706E-03 0.813865 0.465E-02 0.020826 0.116E-03 2375.1628 + 45 -295.542876 0.690E-03 0.814300 0.457E-02 0.020825 0.113E-03 2410.0695 + 46 -295.542954 0.680E-03 0.814930 0.451E-02 0.020835 0.111E-03 2418.0034 + 47 -295.542860 0.669E-03 0.814723 0.443E-02 0.020810 0.110E-03 2466.7387 + 48 -295.542932 0.659E-03 0.815111 0.436E-02 0.020822 0.109E-03 2486.0677 + 49 -295.542914 0.645E-03 0.815075 0.427E-02 0.020817 0.107E-03 2508.9210 + 50 -295.542778 0.642E-03 0.814170 0.422E-02 0.020795 0.107E-03 2536.5190 + 51 -295.542764 0.629E-03 0.814181 0.414E-02 0.020790 0.105E-03 2561.3212 + 52 -295.542782 0.617E-03 0.814106 0.406E-02 0.020798 0.103E-03 2581.5610 + 53 -295.542868 0.613E-03 0.814791 0.405E-02 0.020809 0.102E-03 2594.9964 + 54 -295.542886 0.602E-03 0.814711 0.398E-02 0.020817 0.999E-04 2614.8301 + 55 -295.542817 0.594E-03 0.814262 0.393E-02 0.020806 0.987E-04 2631.1428 + 56 -295.542960 0.599E-03 0.815350 0.399E-02 0.020825 0.992E-04 2644.5718 + 57 -295.543094 0.604E-03 0.815961 0.397E-02 0.020852 0.101E-03 2647.0108 + 58 -295.543057 0.595E-03 0.815818 0.390E-02 0.020845 0.998E-04 2674.9872 + 59 -295.543082 0.585E-03 0.815876 0.384E-02 0.020851 0.983E-04 2682.3872 + 60 -295.543103 0.575E-03 0.816014 0.377E-02 0.020855 0.967E-04 2696.6153 + 61 -295.543061 0.567E-03 0.815831 0.372E-02 0.020846 0.956E-04 2711.7125 + 62 -295.543171 0.569E-03 0.816479 0.371E-02 0.020865 0.959E-04 2727.1110 + 63 -295.543213 0.556E-03 0.816792 0.360E-02 0.020869 0.943E-04 2753.2791 + 64 -295.543226 0.548E-03 0.816848 0.354E-02 0.020873 0.929E-04 2757.3638 + 65 -295.543178 0.541E-03 0.816584 0.350E-02 0.020864 0.918E-04 2769.1876 + 66 -295.543167 0.533E-03 0.816674 0.345E-02 0.020859 0.906E-04 2775.0269 + 67 -295.543226 0.528E-03 0.817087 0.342E-02 0.020868 0.896E-04 2792.2107 + 68 -295.543130 0.529E-03 0.816535 0.341E-02 0.020850 0.900E-04 2810.9514 + 69 -295.543120 0.522E-03 0.816286 0.337E-02 0.020852 0.887E-04 2829.3138 + 70 -295.543193 0.519E-03 0.816691 0.335E-02 0.020866 0.885E-04 2840.8546 + 71 -295.543248 0.515E-03 0.817104 0.333E-02 0.020874 0.876E-04 2862.2307 + 72 -295.543240 0.507E-03 0.817066 0.328E-02 0.020873 0.860E-04 2869.6058 + 73 -295.543173 0.505E-03 0.816752 0.325E-02 0.020859 0.860E-04 2879.4139 + 74 -295.543244 0.503E-03 0.817180 0.324E-02 0.020871 0.856E-04 2912.0775 + 75 -295.543180 0.500E-03 0.816666 0.323E-02 0.020863 0.848E-04 2928.5913 + 76 -295.543229 0.496E-03 0.817071 0.322E-02 0.020869 0.839E-04 2938.3259 + 77 -295.543224 0.490E-03 0.817074 0.317E-02 0.020867 0.829E-04 2959.2950 + 78 -295.543219 0.483E-03 0.817010 0.313E-02 0.020867 0.818E-04 2979.5957 + 79 -295.543130 0.478E-03 0.816508 0.309E-02 0.020852 0.809E-04 2986.8733 + 80 -295.543171 0.473E-03 0.816768 0.306E-02 0.020859 0.802E-04 3008.3726 + 81 -295.543127 0.469E-03 0.816517 0.303E-02 0.020851 0.795E-04 3019.6935 + 82 -295.543176 0.466E-03 0.816974 0.303E-02 0.020856 0.787E-04 3036.8289 + 83 -295.543164 0.461E-03 0.816808 0.300E-02 0.020856 0.777E-04 3046.3826 + 84 -295.543106 0.459E-03 0.816422 0.299E-02 0.020847 0.773E-04 3062.0855 + 85 -295.543142 0.455E-03 0.816563 0.295E-02 0.020854 0.767E-04 3075.8641 + 86 -295.543123 0.450E-03 0.816499 0.292E-02 0.020850 0.759E-04 3095.3273 + 87 -295.543127 0.445E-03 0.816413 0.289E-02 0.020854 0.751E-04 3116.9068 + 88 -295.543120 0.439E-03 0.816300 0.285E-02 0.020854 0.740E-04 3120.3233 + 89 -295.543138 0.434E-03 0.816333 0.281E-02 0.020859 0.733E-04 3139.0363 + 90 -295.543096 0.431E-03 0.816097 0.279E-02 0.020851 0.729E-04 3145.9950 + 91 -295.543166 0.432E-03 0.816442 0.278E-02 0.020865 0.734E-04 3168.4832 + 92 -295.543243 0.434E-03 0.816890 0.279E-02 0.020878 0.738E-04 3183.9005 + 93 -295.543277 0.431E-03 0.817021 0.276E-02 0.020885 0.734E-04 3199.1848 + 94 -295.543281 0.426E-03 0.817096 0.273E-02 0.020884 0.726E-04 3207.5136 + 95 -295.543291 0.422E-03 0.817049 0.271E-02 0.020888 0.719E-04 3217.2358 + 96 -295.543330 0.424E-03 0.817500 0.273E-02 0.020889 0.715E-04 3231.4889 + 97 -295.543282 0.422E-03 0.817168 0.272E-02 0.020881 0.711E-04 3246.6312 + 98 -295.543222 0.422E-03 0.816698 0.273E-02 0.020874 0.708E-04 3254.1433 + 100 -295.543100 0.423E-03 0.815840 0.275E-02 0.020856 0.706E-04 3264.2409 + 101 -295.543110 0.419E-03 0.815871 0.272E-02 0.020858 0.699E-04 3274.1390 + 103 -295.543119 0.411E-03 0.815995 0.267E-02 0.020859 0.686E-04 3288.7262 + 104 -295.543107 0.407E-03 0.816030 0.265E-02 0.020855 0.680E-04 3306.3056 + 105 -295.543098 0.403E-03 0.816013 0.262E-02 0.020853 0.674E-04 3320.3885 + 106 -295.543123 0.400E-03 0.816146 0.260E-02 0.020858 0.669E-04 3323.3940 + 107 -295.543088 0.398E-03 0.815860 0.256E-02 0.020854 0.670E-04 3327.8090 + 108 -295.543053 0.395E-03 0.815622 0.255E-02 0.020849 0.666E-04 3329.2091 + 109 -295.543062 0.392E-03 0.815702 0.253E-02 0.020850 0.660E-04 3339.8074 + 110 -295.543021 0.391E-03 0.815400 0.252E-02 0.020844 0.657E-04 3348.3255 + 111 -295.543001 0.388E-03 0.815233 0.251E-02 0.020842 0.651E-04 3362.4950 + 112 -295.542956 0.387E-03 0.814877 0.251E-02 0.020837 0.648E-04 3368.9770 + 113 -295.542926 0.384E-03 0.814652 0.250E-02 0.020832 0.643E-04 3382.7199 + 114 -295.542958 0.382E-03 0.814882 0.248E-02 0.020837 0.639E-04 3397.9650 + 115 -295.542985 0.380E-03 0.815109 0.247E-02 0.020840 0.634E-04 3407.4771 + 116 -295.543014 0.378E-03 0.815299 0.246E-02 0.020844 0.630E-04 3412.0367 + 117 -295.543048 0.376E-03 0.815535 0.245E-02 0.020849 0.626E-04 3413.7127 + 118 -295.543091 0.377E-03 0.815826 0.247E-02 0.020857 0.626E-04 3423.8117 + 119 -295.543115 0.375E-03 0.815955 0.245E-02 0.020861 0.623E-04 3427.4759 + 120 -295.543127 0.372E-03 0.816093 0.244E-02 0.020862 0.617E-04 3444.2027 + 121 -295.543122 0.369E-03 0.816088 0.242E-02 0.020860 0.612E-04 3448.2296 + 122 -295.543059 0.371E-03 0.815750 0.242E-02 0.020849 0.618E-04 3459.2216 + 123 -295.543047 0.368E-03 0.815552 0.241E-02 0.020849 0.613E-04 3479.1996 + 124 -295.543063 0.366E-03 0.815697 0.240E-02 0.020851 0.609E-04 3492.9436 + 125 -295.543033 0.364E-03 0.815520 0.238E-02 0.020846 0.606E-04 3507.7548 + 126 -295.542956 0.369E-03 0.815054 0.241E-02 0.020833 0.616E-04 3522.6575 + 127 -295.542959 0.366E-03 0.815086 0.239E-02 0.020833 0.611E-04 3528.4142 + 128 -295.542969 0.362E-03 0.815121 0.236E-02 0.020835 0.606E-04 3542.9070 + 129 -295.543038 0.366E-03 0.815446 0.236E-02 0.020849 0.617E-04 3547.4818 + 130 -295.543094 0.367E-03 0.815841 0.238E-02 0.020857 0.617E-04 3550.3643 + 131 -295.543053 0.367E-03 0.815564 0.238E-02 0.020851 0.615E-04 3560.6967 + 132 -295.543077 0.365E-03 0.815688 0.236E-02 0.020856 0.612E-04 3565.6147 + 133 -295.543099 0.363E-03 0.815850 0.235E-02 0.020859 0.609E-04 3568.8665 + 134 -295.543156 0.365E-03 0.816174 0.235E-02 0.020870 0.613E-04 3580.0634 + 135 -295.543138 0.362E-03 0.816027 0.234E-02 0.020867 0.609E-04 3588.0151 + 136 -295.543110 0.361E-03 0.815873 0.233E-02 0.020863 0.606E-04 3601.8533 + 137 -295.543144 0.360E-03 0.816030 0.232E-02 0.020869 0.606E-04 3616.3563 + 138 -295.543147 0.357E-03 0.816081 0.232E-02 0.020869 0.598E-04 3632.4657 + 139 -295.543202 0.359E-03 0.816336 0.232E-02 0.020880 0.604E-04 3633.9872 + 140 -295.543258 0.361E-03 0.816756 0.234E-02 0.020887 0.605E-04 3635.1485 + 141 -295.543287 0.359E-03 0.816915 0.233E-02 0.020892 0.603E-04 3648.2831 + 142 -295.543244 0.359E-03 0.816587 0.233E-02 0.020886 0.602E-04 3657.3493 + 143 -295.543294 0.360E-03 0.816881 0.233E-02 0.020896 0.605E-04 3672.4195 + 144 -295.543283 0.358E-03 0.816867 0.232E-02 0.020892 0.602E-04 3684.2843 + 145 -295.543315 0.357E-03 0.817027 0.231E-02 0.020899 0.601E-04 3685.7284 + 146 -295.543334 0.355E-03 0.817099 0.229E-02 0.020903 0.598E-04 3695.9415 + 147 -295.543287 0.357E-03 0.816821 0.230E-02 0.020894 0.600E-04 3710.1603 + 148 -295.543299 0.354E-03 0.816793 0.229E-02 0.020898 0.597E-04 3720.2210 + 149 -295.543332 0.353E-03 0.817028 0.229E-02 0.020904 0.595E-04 3733.1902 + 150 -295.543356 0.352E-03 0.817125 0.227E-02 0.020909 0.594E-04 3735.5192 + 151 -295.543349 0.350E-03 0.817093 0.226E-02 0.020907 0.590E-04 3744.7741 + 152 -295.543328 0.348E-03 0.816972 0.225E-02 0.020904 0.587E-04 3760.1040 + 153 -295.543291 0.348E-03 0.816799 0.224E-02 0.020896 0.588E-04 3773.4415 + 154 -295.543280 0.346E-03 0.816776 0.222E-02 0.020893 0.585E-04 3787.5651 + 155 -295.543241 0.346E-03 0.816536 0.222E-02 0.020886 0.585E-04 3802.2940 + 156 -295.543185 0.344E-03 0.816151 0.219E-02 0.020879 0.582E-04 3813.5876 + 157 -295.543191 0.341E-03 0.816222 0.218E-02 0.020879 0.578E-04 3821.3535 + 158 -295.543173 0.340E-03 0.816090 0.217E-02 0.020876 0.575E-04 3827.9207 + 159 -295.543183 0.338E-03 0.816108 0.215E-02 0.020879 0.572E-04 3839.9642 + 160 -295.543222 0.338E-03 0.816371 0.216E-02 0.020885 0.572E-04 3851.3408 + 161 -295.543255 0.337E-03 0.816549 0.215E-02 0.020891 0.572E-04 3857.1916 + 162 -295.543298 0.337E-03 0.816680 0.214E-02 0.020901 0.571E-04 3861.6529 + 163 -295.543333 0.337E-03 0.816975 0.214E-02 0.020905 0.569E-04 3878.4895 + 165 -295.543348 0.333E-03 0.817104 0.212E-02 0.020907 0.562E-04 3889.5409 + 166 -295.543341 0.331E-03 0.817081 0.211E-02 0.020905 0.559E-04 3893.6146 + 167 -295.543337 0.329E-03 0.817020 0.210E-02 0.020906 0.556E-04 3900.9570 + 168 -295.543348 0.327E-03 0.817063 0.209E-02 0.020908 0.553E-04 3909.5211 + 169 -295.543383 0.327E-03 0.817306 0.209E-02 0.020914 0.552E-04 3922.5270 + 170 -295.543385 0.325E-03 0.817321 0.208E-02 0.020914 0.549E-04 3939.1036 + 171 -295.543410 0.324E-03 0.817463 0.207E-02 0.020918 0.548E-04 3950.2268 + 172 -295.543422 0.323E-03 0.817537 0.206E-02 0.020921 0.545E-04 3964.6906 + 173 -295.543418 0.321E-03 0.817449 0.205E-02 0.020921 0.542E-04 3966.9961 + 174 -295.543411 0.319E-03 0.817390 0.204E-02 0.020920 0.539E-04 3979.4584 + 175 -295.543440 0.319E-03 0.817603 0.204E-02 0.020925 0.538E-04 3994.0774 + 176 -295.543401 0.319E-03 0.817309 0.205E-02 0.020920 0.537E-04 4001.6978 + 177 -295.543422 0.313E-03 0.817480 0.200E-02 0.020922 0.530E-04 4012.4418 + 179 -295.543446 0.312E-03 0.817725 0.199E-02 0.020924 0.527E-04 4016.9388 + 180 -295.543453 0.311E-03 0.817811 0.198E-02 0.020924 0.524E-04 4020.5691 + 181 -295.543452 0.309E-03 0.817778 0.197E-02 0.020925 0.521E-04 4037.1110 + 182 -295.543436 0.308E-03 0.817633 0.197E-02 0.020923 0.519E-04 4050.4955 + 184 -295.543446 0.306E-03 0.817641 0.195E-02 0.020926 0.517E-04 4053.8384 + 186 -295.543474 0.306E-03 0.817709 0.194E-02 0.020932 0.518E-04 4064.5164 + 187 -295.543513 0.306E-03 0.817981 0.195E-02 0.020938 0.519E-04 4065.7443 + 188 -295.543576 0.307E-03 0.818290 0.195E-02 0.020949 0.521E-04 4076.2378 + 189 -295.543552 0.307E-03 0.818148 0.194E-02 0.020945 0.520E-04 4086.8877 + 190 -295.543565 0.305E-03 0.818169 0.193E-02 0.020948 0.519E-04 4098.0382 + 191 -295.543554 0.304E-03 0.818104 0.192E-02 0.020946 0.516E-04 4108.8441 + 192 -295.543538 0.303E-03 0.817990 0.192E-02 0.020944 0.514E-04 4118.1482 + 193 -295.543570 0.303E-03 0.818206 0.192E-02 0.020949 0.514E-04 4126.3624 + 194 -295.543555 0.302E-03 0.818155 0.191E-02 0.020945 0.512E-04 4140.6075 + 195 -295.543534 0.301E-03 0.818039 0.190E-02 0.020941 0.512E-04 4146.7126 + 196 -295.543538 0.299E-03 0.817984 0.190E-02 0.020944 0.510E-04 4152.8164 + 197 -295.543516 0.299E-03 0.817841 0.189E-02 0.020940 0.508E-04 4159.8568 + 198 -295.543496 0.294E-03 0.817784 0.186E-02 0.020935 0.503E-04 4172.0389 + 199 -295.543466 0.294E-03 0.817630 0.186E-02 0.020929 0.504E-04 4174.6864 + 201 -295.543475 0.292E-03 0.817700 0.184E-02 0.020930 0.500E-04 4185.6142 + 202 -295.543482 0.291E-03 0.817815 0.184E-02 0.020930 0.498E-04 4189.5071 + 203 -295.543501 0.290E-03 0.817910 0.183E-02 0.020933 0.497E-04 4201.8336 + 204 -295.543490 0.289E-03 0.817821 0.182E-02 0.020932 0.494E-04 4203.7445 + 205 -295.543465 0.288E-03 0.817708 0.182E-02 0.020927 0.495E-04 4207.8632 + 206 -295.543426 0.290E-03 0.817470 0.182E-02 0.020921 0.496E-04 4211.2555 + 207 -295.543389 0.285E-03 0.817242 0.180E-02 0.020914 0.490E-04 4225.9317 + 208 -295.543421 0.285E-03 0.817450 0.180E-02 0.020920 0.491E-04 4228.7593 + 209 -295.543425 0.284E-03 0.817476 0.179E-02 0.020921 0.489E-04 4230.2084 + 210 -295.543426 0.283E-03 0.817485 0.178E-02 0.020921 0.487E-04 4235.1432 + 211 -295.543410 0.282E-03 0.817388 0.178E-02 0.020918 0.485E-04 4236.4145 + 212 -295.543393 0.281E-03 0.817271 0.177E-02 0.020916 0.484E-04 4240.2743 + 213 -295.543397 0.280E-03 0.817321 0.176E-02 0.020916 0.481E-04 4248.8972 + 214 -295.543392 0.279E-03 0.817261 0.176E-02 0.020915 0.479E-04 4257.0000 + 215 -295.543359 0.279E-03 0.817043 0.176E-02 0.020910 0.480E-04 4271.5161 + 216 -295.543352 0.278E-03 0.817040 0.175E-02 0.020908 0.478E-04 4278.8156 + 217 -295.543345 0.277E-03 0.817036 0.175E-02 0.020906 0.477E-04 4286.0318 + 218 -295.543334 0.275E-03 0.816747 0.172E-02 0.020909 0.477E-04 4298.9131 + 219 -295.543357 0.275E-03 0.816911 0.172E-02 0.020913 0.476E-04 4300.7005 + 220 -295.543342 0.274E-03 0.816787 0.172E-02 0.020911 0.474E-04 4307.8574 + 221 -295.543360 0.273E-03 0.816906 0.171E-02 0.020913 0.472E-04 4318.8705 + 222 -295.543324 0.274E-03 0.816681 0.172E-02 0.020907 0.474E-04 4321.3919 + 223 -295.543326 0.273E-03 0.816723 0.171E-02 0.020907 0.472E-04 4327.2981 + 224 -295.543336 0.272E-03 0.816726 0.171E-02 0.020910 0.471E-04 4336.5876 + 226 -295.543325 0.270E-03 0.816661 0.170E-02 0.020908 0.467E-04 4349.6928 + 227 -295.543308 0.269E-03 0.816552 0.169E-02 0.020906 0.466E-04 4357.3155 + 228 -295.543333 0.269E-03 0.816765 0.170E-02 0.020908 0.464E-04 4367.5046 + 229 -295.543328 0.268E-03 0.816776 0.169E-02 0.020907 0.463E-04 4379.3811 + 230 -295.543322 0.267E-03 0.816741 0.168E-02 0.020906 0.461E-04 4385.8602 + 231 -295.543313 0.267E-03 0.816695 0.168E-02 0.020903 0.459E-04 4397.0258 + 232 -295.543312 0.266E-03 0.816670 0.168E-02 0.020903 0.457E-04 4407.9561 + 234 -295.543298 0.264E-03 0.816590 0.166E-02 0.020901 0.454E-04 4418.0630 + 235 -295.543319 0.263E-03 0.816779 0.167E-02 0.020903 0.453E-04 4423.3342 + 236 -295.543335 0.263E-03 0.816852 0.166E-02 0.020906 0.452E-04 4430.3882 + 237 -295.543318 0.262E-03 0.816788 0.165E-02 0.020902 0.451E-04 4432.0730 + 239 -295.543313 0.260E-03 0.816734 0.165E-02 0.020902 0.448E-04 4438.2939 + 240 -295.543310 0.259E-03 0.816737 0.164E-02 0.020901 0.446E-04 4440.1685 + 241 -295.543296 0.259E-03 0.816646 0.164E-02 0.020899 0.444E-04 4448.1969 + 242 -295.543309 0.258E-03 0.816725 0.163E-02 0.020901 0.443E-04 4455.0352 + 243 -295.543307 0.257E-03 0.816718 0.163E-02 0.020901 0.441E-04 4456.1218 + 244 -295.543320 0.256E-03 0.816807 0.162E-02 0.020902 0.440E-04 4469.9958 + 245 -295.543300 0.256E-03 0.816673 0.162E-02 0.020899 0.439E-04 4476.3291 + 247 -295.543291 0.255E-03 0.816610 0.162E-02 0.020898 0.437E-04 4483.4226 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.089801769911166E-002 + ------- + +.. >>>>> [ RES MEM : 4.422512 GB ] [ VIRT MEM : 15.995792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6142.047786 s ] [ CPU TIME: 774636.117748 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.393204 GB ] [ VIRT MEM : 15.963562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6142.098540 s ] [ CPU TIME: 774642.612894 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8646719744152783 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.41550625 +# PT2 -0.12778507 0.00025534 +# rPT2 -0.12516928 0.00025011 +# +# E+PT2 -295.54329132 0.00025534 +# E+rPT2 -295.54067553 0.00025011 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 7.200985613586274E-003 + E = -295.415506246223 + Variance = 0.816610351155586 +/- 1.621170938868833E-003 + PT norm = 0.144561466854455 +/- 1.512484167330933E-004 + PT2 = -0.127785072862521 +/- 2.553400585659615E-004 + rPT2 = -0.125169282971595 +/- 2.501131887212829E-004 + E+PT2 = -295.543291319086 +/- 2.553400585659615E-004 + E+rPT2 = -295.540675529195 +/- 2.501131887212829E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.74000795309 + Vee = 312.384110328015 + Vecp = 0.000000000000000E+000 + T = 295.082716995837 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1356 -295.57290978 + -0.1473 -295.56819508 + -0.1592 -295.57343540 + -0.1786 -295.57252980 + -0.2127 -295.57010577 + -0.2643 -295.56792551 + -0.3274 -295.56645992 + =========== =================== + +* Number of unique alpha determinants 177355 +* Number of unique beta determinants 177404 +* Saved determinants 2621440 + +.. >>>>> [ RES MEM : 3.534824 GB ] [ VIRT MEM : 15.387665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6174.165279 s ] [ CPU TIME: 777034.900780 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.603200454264879 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4155062462 0.007201 0.255E-02 + 1 -295.4283069988 0.007346 0.140E-03 + 2 -295.4285375586 0.007452 0.121E-04 + 3 -295.4285740707 0.007569 0.188E-05 + 4 -295.4285796871 0.007610 0.323E-06 + 5 -295.4285805707 0.007613 0.514E-07 + 6 -295.4285807144 0.007612 0.881E-08 + 7 -295.4285807381 0.007612 0.134E-08 + 8 -295.4285807419 0.007612 0.185E-09 + 9 -295.4285807424 0.007611 0.296E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.129829 GB ] [ VIRT MEM : 18.868134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6327.946006 s ] [ CPU TIME: 796339.827471 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.512596 GB ] [ VIRT MEM : 15.344681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6328.222516 s ] [ CPU TIME: 796360.298043 s ] <<<<< .. + +* Energy of state 1 -295.4285807424495 +* S^2 of state 1 0.7611342516200840E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.496624 GB ] [ VIRT MEM : 15.344681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6343.907683 s ] [ CPU TIME: 796553.987079 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.420444 GB ] [ VIRT MEM : 15.073231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6344.929200 s ] [ CPU TIME: 796672.228829 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -295.4285807424495 + +.. >>>>> [ RES MEM : 3.754269 GB ] [ VIRT MEM : 15.426579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6345.664251 s ] [ CPU TIME: 796766.305743 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.754292 GB ] [ VIRT MEM : 15.426579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6345.698754 s ] [ CPU TIME: 796770.721643 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* Number of tasks 3010966 +* Number of fragmented tasks 16731 +* Number of threads for PT2 128 +* Memory (Gb) 45.13610125772655 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.542272 0.791E-03 0.743250 0.505E-02 0.018121 0.176E-03 1450.4152 + 4 -295.543391 0.134E-02 0.750981 0.931E-02 0.018295 0.222E-03 1755.2159 + 5 -295.543730 0.107E-02 0.752482 0.722E-02 0.018362 0.181E-03 2043.9608 + 6 -295.544625 0.129E-02 0.757316 0.773E-02 0.018538 0.239E-03 2326.1553 + 7 -295.544543 0.108E-02 0.756839 0.649E-02 0.018525 0.201E-03 2553.2280 + 8 -295.544492 0.940E-03 0.755524 0.583E-02 0.018534 0.174E-03 2846.1988 + 9 -295.546777 0.250E-02 0.772313 0.180E-01 0.018858 0.368E-03 3120.5478 + 10 -295.545866 0.241E-02 0.767350 0.168E-01 0.018693 0.368E-03 3199.4744 + 11 -295.545815 0.217E-02 0.768394 0.152E-01 0.018654 0.334E-03 3261.5167 + 12 -295.545631 0.198E-02 0.766833 0.139E-01 0.018635 0.305E-03 3438.7197 + 13 -295.545893 0.184E-02 0.768783 0.129E-01 0.018668 0.282E-03 3525.5175 + 14 -295.546008 0.171E-02 0.769485 0.120E-01 0.018686 0.261E-03 3721.7626 + 15 -295.546437 0.165E-02 0.771982 0.114E-01 0.018759 0.254E-03 3864.3433 + 16 -295.546325 0.154E-02 0.772499 0.107E-01 0.018715 0.242E-03 3885.3697 + 17 -295.545977 0.149E-02 0.770057 0.103E-01 0.018662 0.233E-03 3936.5485 + 18 -295.545623 0.145E-02 0.767449 0.101E-01 0.018612 0.225E-03 4075.9358 + 19 -295.545537 0.137E-02 0.766895 0.955E-02 0.018597 0.214E-03 4275.2746 + 20 -295.545144 0.136E-02 0.764630 0.934E-02 0.018528 0.215E-03 4494.1271 + 21 -295.545300 0.130E-02 0.765043 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0.766185 0.160E-02 0.018660 0.433E-04 14478.5061 + 383 -295.545723 0.255E-03 0.766364 0.160E-02 0.018665 0.435E-04 14482.4921 + 384 -295.545765 0.254E-03 0.766612 0.159E-02 0.018672 0.433E-04 14504.1166 + 385 -295.545757 0.254E-03 0.766586 0.159E-02 0.018670 0.433E-04 14517.1887 + 386 -295.545748 0.253E-03 0.766560 0.158E-02 0.018668 0.432E-04 14531.7511 + 387 -295.545750 0.253E-03 0.766549 0.158E-02 0.018669 0.431E-04 14546.7393 + 388 -295.545746 0.252E-03 0.766522 0.157E-02 0.018668 0.430E-04 14569.3661 + 389 -295.545778 0.253E-03 0.766731 0.158E-02 0.018674 0.432E-04 14577.0308 + 390 -295.545772 0.253E-03 0.766679 0.158E-02 0.018673 0.431E-04 14585.6697 + 392 -295.545807 0.254E-03 0.766927 0.159E-02 0.018678 0.432E-04 14599.1821 + 393 -295.545785 0.254E-03 0.766797 0.159E-02 0.018674 0.432E-04 14611.1793 + 394 -295.545767 0.254E-03 0.766680 0.159E-02 0.018671 0.432E-04 14635.7347 + 395 -295.545758 0.254E-03 0.766639 0.159E-02 0.018669 0.431E-04 14665.7839 + 397 -295.545768 0.253E-03 0.766641 0.158E-02 0.018672 0.430E-04 14670.4739 + 398 -295.545759 0.252E-03 0.766579 0.158E-02 0.018671 0.429E-04 14691.7569 + 400 -295.545748 0.251E-03 0.766536 0.157E-02 0.018669 0.427E-04 14696.7961 + 401 -295.545762 0.251E-03 0.766635 0.157E-02 0.018671 0.427E-04 14706.3839 + 402 -295.545799 0.253E-03 0.766821 0.158E-02 0.018678 0.432E-04 14724.0738 + 403 -295.545797 0.252E-03 0.766787 0.157E-02 0.018678 0.431E-04 14746.0343 + 404 -295.545800 0.251E-03 0.766777 0.157E-02 0.018679 0.429E-04 14758.1649 + 405 -295.545785 0.251E-03 0.766676 0.157E-02 0.018677 0.428E-04 14773.7090 + 406 -295.545769 0.251E-03 0.766565 0.157E-02 0.018675 0.428E-04 14798.1183 + 407 -295.545758 0.250E-03 0.766500 0.156E-02 0.018673 0.427E-04 14804.2572 + 409 -295.545778 0.250E-03 0.766615 0.156E-02 0.018676 0.427E-04 14812.9156 + 410 -295.545760 0.250E-03 0.766464 0.156E-02 0.018674 0.426E-04 14827.9649 + 411 -295.545749 0.250E-03 0.766413 0.156E-02 0.018672 0.426E-04 14850.2509 + 412 -295.545767 0.250E-03 0.766526 0.156E-02 0.018675 0.426E-04 14864.6505 + 414 -295.545748 0.249E-03 0.766443 0.155E-02 0.018671 0.425E-04 14871.8712 + 415 -295.545759 0.249E-03 0.766517 0.155E-02 0.018673 0.424E-04 14878.1252 + 416 -295.545762 0.248E-03 0.766532 0.155E-02 0.018673 0.423E-04 14880.2313 + 417 -295.545750 0.248E-03 0.766456 0.155E-02 0.018671 0.422E-04 14890.7633 + 418 -295.545739 0.247E-03 0.766376 0.155E-02 0.018669 0.422E-04 14904.1207 + 419 -295.545732 0.247E-03 0.766295 0.154E-02 0.018669 0.421E-04 14906.2482 + 420 -295.545741 0.246E-03 0.766344 0.154E-02 0.018671 0.420E-04 14924.0927 + 421 -295.545750 0.246E-03 0.766410 0.154E-02 0.018672 0.419E-04 14947.1404 + 422 -295.545757 0.246E-03 0.766470 0.154E-02 0.018673 0.418E-04 14964.7639 + 423 -295.545758 0.245E-03 0.766465 0.153E-02 0.018673 0.417E-04 14985.9599 + 424 -295.545768 0.245E-03 0.766521 0.153E-02 0.018675 0.417E-04 14997.5183 + 425 -295.545747 0.245E-03 0.766397 0.153E-02 0.018671 0.417E-04 15001.4191 + 426 -295.545753 0.244E-03 0.766418 0.153E-02 0.018673 0.417E-04 15010.5104 + 427 -295.545750 0.244E-03 0.766428 0.152E-02 0.018672 0.416E-04 15017.6567 + 428 -295.545769 0.244E-03 0.766559 0.153E-02 0.018675 0.416E-04 15025.1620 + 429 -295.545781 0.244E-03 0.766627 0.152E-02 0.018677 0.415E-04 15030.4562 + 430 -295.545775 0.243E-03 0.766610 0.152E-02 0.018676 0.415E-04 15053.0619 + 431 -295.545785 0.243E-03 0.766673 0.152E-02 0.018677 0.414E-04 15064.5951 + 432 -295.545763 0.242E-03 0.766565 0.151E-02 0.018673 0.413E-04 15082.0921 + 433 -295.545777 0.242E-03 0.766654 0.151E-02 0.018675 0.413E-04 15097.3922 + 434 -295.545781 0.241E-03 0.766681 0.151E-02 0.018676 0.412E-04 15104.4102 + 436 -295.545776 0.241E-03 0.766663 0.151E-02 0.018675 0.411E-04 15107.6708 + 437 -295.545779 0.240E-03 0.766669 0.150E-02 0.018676 0.410E-04 15119.7030 + 438 -295.545766 0.240E-03 0.766609 0.150E-02 0.018673 0.410E-04 15131.3426 + 439 -295.545757 0.240E-03 0.766561 0.150E-02 0.018671 0.409E-04 15143.9209 + 440 -295.545759 0.239E-03 0.766566 0.149E-02 0.018672 0.409E-04 15160.7401 + 441 -295.545754 0.239E-03 0.766538 0.149E-02 0.018671 0.408E-04 15172.4932 + 442 -295.545746 0.238E-03 0.766493 0.149E-02 0.018669 0.407E-04 15195.9151 + 444 -295.545724 0.238E-03 0.766374 0.148E-02 0.018666 0.406E-04 15203.2860 + 445 -295.545737 0.238E-03 0.766445 0.148E-02 0.018668 0.406E-04 15210.6044 + 446 -295.545738 0.237E-03 0.766461 0.148E-02 0.018668 0.405E-04 15226.8431 + 447 -295.545734 0.237E-03 0.766422 0.148E-02 0.018667 0.404E-04 15228.3143 + 448 -295.545726 0.236E-03 0.766365 0.147E-02 0.018666 0.404E-04 15234.9694 + 450 -295.545723 0.235E-03 0.766367 0.147E-02 0.018665 0.402E-04 15248.5120 + 452 -295.545713 0.235E-03 0.766281 0.147E-02 0.018664 0.401E-04 15270.4222 + 453 -295.545709 0.234E-03 0.766251 0.146E-02 0.018663 0.400E-04 15282.6387 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.866330990802880E-002 + ------- + +.. >>>>> [ RES MEM : 5.252758 GB ] [ VIRT MEM : 16.924774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21646.055707 s ] [ CPU TIME: 2751303.664911 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.182644 GB ] [ VIRT MEM : 16.854458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21646.129207 s ] [ CPU TIME: 2751313.071097 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8760724664804022 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.42858074 +# PT2 -0.11712841 0.00023424 +# rPT2 -0.11498246 0.00022995 +# +# E+PT2 -295.54570916 0.00023424 +# E+rPT2 -295.54356320 0.00022995 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 7.611342516200840E-003 + E = -295.428580742450 + Variance = 0.766250915897371 +/- 1.462624641714478E-003 + PT norm = 0.136613725181728 +/- 1.463669110595893E-004 + PT2 = -0.117128413376235 +/- 2.342398753153116E-004 + rPT2 = -0.114982460089595 +/- 2.299482793156260E-004 + E+PT2 = -295.545709155826 +/- 2.342398753153116E-004 + E+rPT2 = -295.543563202539 +/- 2.299482793156260E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.75986461871 + Vee = 312.361074284532 + Vecp = 0.000000000000000E+000 + T = 295.112535208715 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1252 -295.57615745 + -0.1356 -295.57459582 + -0.1473 -295.57114111 + -0.1592 -295.57363409 + -0.1786 -295.57290626 + -0.2127 -295.57081963 + -0.2643 -295.56869435 + =========== =================== + +* Number of unique alpha determinants 295602 +* Number of unique beta determinants 295574 +* Saved determinants 5242880 + +.. >>>>> [ RES MEM : 4.245342 GB ] [ VIRT MEM : 16.734386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21728.415101 s ] [ CPU TIME: 2758173.375076 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.895488958805799 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4285807424 0.007611 0.250E-02 + 1 -295.4416173004 0.007782 0.241E-03 + 2 -295.4418939493 0.007718 0.130E-04 + 3 -295.4419364438 0.007737 0.223E-05 + 4 -295.4419434221 0.007718 0.440E-06 + 5 -295.4419447332 0.007682 0.816E-07 + 6 -295.4419449836 0.007661 0.193E-07 + 7 -295.4419450389 0.007651 0.456E-08 + 8 -295.4419450513 0.007646 0.907E-09 + 9 -295.4419450541 0.007644 0.181E-09 + 10 -295.4419450547 0.007643 0.359E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.139465 GB ] [ VIRT MEM : 24.230515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22234.102154 s ] [ CPU TIME: 2821145.778063 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.670670 GB ] [ VIRT MEM : 17.183624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22234.620296 s ] [ CPU TIME: 2821159.832659 s ] <<<<< .. + +* Energy of state 1 -295.4419450546688 +* S^2 of state 1 0.7642695502887808E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.226826 GB ] [ VIRT MEM : 16.710926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22274.480717 s ] [ CPU TIME: 2821456.308406 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.252937 GB ] [ VIRT MEM : 16.350094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22276.021190 s ] [ CPU TIME: 2821589.662341 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -295.4419450546688 + +.. >>>>> [ RES MEM : 5.000816 GB ] [ VIRT MEM : 17.161621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22277.996492 s ] [ CPU TIME: 2821831.819238 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.039642 GB ] [ VIRT MEM : 17.204594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22278.071766 s ] [ CPU TIME: 2821835.547611 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 +* Number of tasks 5874751 +* Number of fragmented tasks 17131 +* Number of threads for PT2 128 +* Memory (Gb) 45.43931642096490 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.547328 0.472E-02 0.704221 0.277E-01 0.016375 0.829E-03 4726.0485 + 4 -295.547209 0.316E-02 0.702450 0.187E-01 0.016371 0.554E-03 5764.4396 + 5 -295.547966 0.253E-02 0.708186 0.154E-01 0.016484 0.439E-03 6665.6615 + 6 -295.546478 0.257E-02 0.699590 0.153E-01 0.016236 0.439E-03 7625.6784 + 7 -295.546050 0.220E-02 0.697599 0.130E-01 0.016158 0.376E-03 8344.1246 + 8 -295.546377 0.192E-02 0.701008 0.117E-01 0.016177 0.325E-03 9340.1367 + 9 -295.546804 0.175E-02 0.703792 0.107E-01 0.016244 0.295E-03 10271.3758 + 10 -295.545948 0.180E-02 0.698035 0.113E-01 0.016114 0.294E-03 10452.2799 + 11 -295.545653 0.165E-02 0.696147 0.104E-01 0.016067 0.270E-03 10667.9193 + 12 -295.545663 0.150E-02 0.696819 0.951E-02 0.016053 0.246E-03 11278.3253 + 13 -295.545525 0.139E-02 0.696515 0.873E-02 0.016016 0.229E-03 11561.5687 + 14 -295.546440 0.159E-02 0.702759 0.103E-01 0.016159 0.257E-03 12146.3355 + 15 -295.546346 0.148E-02 0.702282 0.958E-02 0.016147 0.239E-03 12660.7208 + 16 -295.545942 0.144E-02 0.699342 0.944E-02 0.016092 0.230E-03 12713.8115 + 17 -295.546327 0.141E-02 0.701744 0.919E-02 0.016156 0.226E-03 12897.4191 + 18 -295.546383 0.133E-02 0.702621 0.870E-02 0.016152 0.213E-03 13324.2848 + 19 -295.546175 0.126E-02 0.701205 0.830E-02 0.016122 0.202E-03 14019.3121 + 20 -295.546010 0.121E-02 0.699855 0.798E-02 0.016100 0.193E-03 14768.8082 + 21 -295.546154 0.116E-02 0.700872 0.766E-02 0.016121 0.185E-03 14843.8603 + 22 -295.546238 0.111E-02 0.700816 0.727E-02 0.016149 0.178E-03 15202.7722 + 23 -295.546063 0.107E-02 0.699736 0.703E-02 0.016121 0.173E-03 15368.2824 + 24 -295.546388 0.107E-02 0.701653 0.695E-02 0.016178 0.176E-03 15754.6631 + 25 -295.546161 0.105E-02 0.700104 0.684E-02 0.016145 0.172E-03 15938.3346 + 26 -295.546386 0.104E-02 0.701455 0.671E-02 0.016181 0.169E-03 16051.4649 + 27 -295.546448 0.101E-02 0.702344 0.654E-02 0.016180 0.164E-03 16705.9020 + 28 -295.546269 0.986E-03 0.701129 0.642E-02 0.016152 0.161E-03 17303.1770 + 29 -295.546405 0.961E-03 0.702200 0.629E-02 0.016167 0.156E-03 17834.1230 + 30 -295.546361 0.929E-03 0.701659 0.609E-02 0.016166 0.151E-03 18382.2607 + 31 -295.546329 0.899E-03 0.701552 0.589E-02 0.016157 0.146E-03 18519.5082 + 32 -295.546111 0.898E-03 0.699791 0.597E-02 0.016130 0.144E-03 19062.0063 + 33 -295.546128 0.870E-03 0.699907 0.579E-02 0.016131 0.139E-03 19273.4620 + 34 -295.546220 0.846E-03 0.700241 0.562E-02 0.016154 0.136E-03 19849.5022 + 35 -295.546231 0.821E-03 0.700218 0.545E-02 0.016158 0.132E-03 20022.6035 + 36 -295.546023 0.827E-03 0.698984 0.547E-02 0.016121 0.134E-03 20187.6519 + 37 -295.546070 0.806E-03 0.698874 0.532E-02 0.016138 0.131E-03 20344.6633 + 38 -295.546039 0.785E-03 0.698724 0.518E-02 0.016133 0.128E-03 20452.3483 + 39 -295.546205 0.782E-03 0.699841 0.517E-02 0.016158 0.127E-03 20627.1205 + 40 -295.546299 0.768E-03 0.700362 0.506E-02 0.016174 0.125E-03 20878.0337 + 41 -295.546281 0.749E-03 0.700054 0.495E-02 0.016176 0.122E-03 21264.5202 + 42 -295.546389 0.739E-03 0.700621 0.486E-02 0.016195 0.120E-03 21744.7648 + 43 -295.546361 0.722E-03 0.700606 0.475E-02 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-295.547906 0.217E-03 0.711075 0.139E-02 0.016423 0.358E-04 46493.6759 + 546 -295.547901 0.217E-03 0.711046 0.139E-02 0.016422 0.357E-04 46495.2813 + 547 -295.547902 0.216E-03 0.711060 0.139E-02 0.016422 0.357E-04 46519.8646 + 548 -295.547892 0.216E-03 0.711005 0.139E-02 0.016420 0.356E-04 46569.4054 + 549 -295.547915 0.217E-03 0.711152 0.139E-02 0.016424 0.358E-04 46575.7909 + 550 -295.547897 0.217E-03 0.711049 0.139E-02 0.016421 0.358E-04 46581.9437 + 551 -295.547905 0.217E-03 0.711103 0.139E-02 0.016422 0.358E-04 46596.0058 + 552 -295.547912 0.217E-03 0.711126 0.139E-02 0.016424 0.357E-04 46631.3159 + 553 -295.547906 0.217E-03 0.711072 0.139E-02 0.016423 0.357E-04 46658.0939 + 554 -295.547915 0.216E-03 0.711140 0.139E-02 0.016424 0.356E-04 46672.8437 + 555 -295.547916 0.216E-03 0.711129 0.138E-02 0.016425 0.356E-04 46685.3481 + 556 -295.547913 0.216E-03 0.711108 0.138E-02 0.016424 0.355E-04 46723.5913 + 557 -295.547924 0.215E-03 0.711179 0.138E-02 0.016426 0.355E-04 46760.3013 + 558 -295.547909 0.216E-03 0.711093 0.138E-02 0.016424 0.355E-04 46804.0337 + 559 -295.547898 0.216E-03 0.711029 0.138E-02 0.016422 0.355E-04 46852.4766 + 560 -295.547893 0.215E-03 0.710982 0.138E-02 0.016421 0.355E-04 46874.6112 + 562 -295.547883 0.215E-03 0.710902 0.138E-02 0.016420 0.354E-04 46901.5439 + 563 -295.547888 0.214E-03 0.710939 0.137E-02 0.016421 0.353E-04 46950.8515 + 564 -295.547880 0.214E-03 0.710895 0.137E-02 0.016419 0.353E-04 46982.4970 + 565 -295.547873 0.214E-03 0.710853 0.137E-02 0.016418 0.352E-04 47028.3103 + 566 -295.547886 0.214E-03 0.710949 0.137E-02 0.016420 0.352E-04 47051.0063 + 567 -295.547883 0.214E-03 0.710913 0.137E-02 0.016420 0.352E-04 47086.1374 + 568 -295.547881 0.213E-03 0.710918 0.137E-02 0.016419 0.351E-04 47138.3899 + 569 -295.547896 0.213E-03 0.711014 0.137E-02 0.016422 0.351E-04 47158.5414 + 570 -295.547897 0.213E-03 0.711003 0.137E-02 0.016422 0.351E-04 47189.9824 + 571 -295.547896 0.213E-03 0.710996 0.136E-02 0.016422 0.350E-04 47209.6697 + 572 -295.547894 0.212E-03 0.711002 0.136E-02 0.016421 0.350E-04 47214.8514 + 573 -295.547901 0.212E-03 0.711060 0.136E-02 0.016422 0.349E-04 47261.6631 + 575 -295.547891 0.211E-03 0.710994 0.136E-02 0.016420 0.348E-04 47270.0838 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.642048707894349E-002 + ------- + +.. >>>>> [ RES MEM : 8.668365 GB ] [ VIRT MEM : 20.560604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69581.994446 s ] [ CPU TIME: 8857907.261359 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.459923 GB ] [ VIRT MEM : 20.357456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69582.134226 s ] [ CPU TIME: 8857907.400977 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8879721494963497 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.44194505 +# PT2 -0.10594642 0.00021139 +# rPT2 -0.10423484 0.00020797 +# +# E+PT2 -295.54789148 0.00021139 +# E+rPT2 -295.54617989 0.00020797 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 7.642695502887808E-003 + E = -295.441945054669 + Variance = 0.710993927901430 +/- 1.356055192171811E-003 + PT norm = 0.128142448388282 +/- 1.358138186245359E-004 + PT2 = -0.105946423475748 +/- 2.113867301676200E-004 + rPT2 = -0.104234836686757 +/- 2.079717330128963E-004 + E+PT2 = -295.547891478145 +/- 2.113867301676200E-004 + E+rPT2 = -295.546179891356 +/- 2.079717330128963E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.78191771995 + Vee = 312.338623972495 + Vecp = 0.000000000000000E+000 + T = 295.143674309765 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1150 -295.57155761 + -0.1252 -295.57363595 + -0.1356 -295.57369014 + -0.1473 -295.57180272 + -0.1592 -295.57332892 + -0.1786 -295.57288349 + -0.2127 -295.57122080 + =========== =================== + +* Number of unique alpha determinants 495435 +* Number of unique beta determinants 495340 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 6.986408 GB ] [ VIRT MEM : 20.093788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69901.855322 s ] [ CPU TIME: 8890200.089048 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.28814919292927 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4419450547 0.007643 0.245E-02 + 1 -295.4553827810 0.007553 0.185E-03 + 2 -295.4556303245 0.007519 0.134E-04 + 3 -295.4556717762 0.007578 0.285E-05 + 4 -295.4556799438 0.007570 0.660E-06 + 5 -295.4556818756 0.007540 0.165E-06 + 6 -295.4556823870 0.007516 0.431E-07 + 7 -295.4556825171 0.007504 0.103E-07 + 8 -295.4556825456 0.007499 0.191E-08 + 9 -295.4556825516 0.007497 0.408E-09 + 10 -295.4556825528 0.007496 0.849E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.922947 GB ] [ VIRT MEM : 34.183643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72387.638190 s ] [ CPU TIME: 9193328.350118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.907265 GB ] [ VIRT MEM : 20.003937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72388.622537 s ] [ CPU TIME: 9193338.012010 s ] <<<<< .. + +* Energy of state 1 -295.4556825528316 +* S^2 of state 1 0.7495541382194280E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.892544 GB ] [ VIRT MEM : 20.003937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72453.554233 s ] [ CPU TIME: 9193922.262847 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.881195 GB ] [ VIRT MEM : 19.380405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72456.948077 s ] [ CPU TIME: 9194157.636477 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4556825528316 + +.. >>>>> [ RES MEM : 8.460957 GB ] [ VIRT MEM : 21.089397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72463.084444 s ] [ CPU TIME: 9194849.248140 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.460957 GB ] [ VIRT MEM : 21.089397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72463.242628 s ] [ CPU TIME: 9194849.406164 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 870 +* Number of tasks 11405509 +* Number of fragmented tasks 17290 +* Number of threads for PT2 128 +* Memory (Gb) 46.03387547943741 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.553623 0.185E-02 0.681351 0.144E-01 0.014602 0.236E-03 10264.9434 + 4 -295.552062 0.211E-02 0.668220 0.173E-01 0.014419 0.257E-03 12493.4364 + 5 -295.551568 0.169E-02 0.665943 0.133E-01 0.014338 0.213E-03 14265.7354 + 6 -295.551440 0.136E-02 0.666308 0.107E-01 0.014293 0.178E-03 16357.5573 + 7 -295.552951 0.195E-02 0.675530 0.132E-01 0.014539 0.297E-03 17951.8917 + 8 -295.553145 0.169E-02 0.674645 0.114E-01 0.014624 0.271E-03 19959.1095 + 9 -295.553683 0.158E-02 0.677379 0.104E-01 0.014731 0.262E-03 21901.2513 + 10 -295.553698 0.141E-02 0.677514 0.927E-02 0.014730 0.234E-03 22233.3766 + 11 -295.554167 0.136E-02 0.681507 0.931E-02 0.014789 0.219E-03 22695.4558 + 12 -295.553776 0.130E-02 0.678427 0.904E-02 0.014738 0.206E-03 24079.4856 + 13 -295.552738 0.160E-02 0.671275 0.111E-01 0.014582 0.248E-03 24581.4947 + 14 -295.552498 0.150E-02 0.669416 0.104E-01 0.014545 0.232E-03 25957.2240 + 15 -295.552246 0.142E-02 0.667813 0.983E-02 0.014501 0.219E-03 26938.3505 + 16 -295.552353 0.133E-02 0.668588 0.922E-02 0.014521 0.206E-03 27141.3965 + 17 -295.552620 0.128E-02 0.669618 0.871E-02 0.014585 0.204E-03 27448.8844 + 18 -295.552817 0.122E-02 0.670562 0.827E-02 0.014623 0.196E-03 28576.4090 + 19 -295.552563 0.118E-02 0.669039 0.797E-02 0.014578 0.191E-03 29951.9061 + 20 -295.552487 0.112E-02 0.669487 0.757E-02 0.014545 0.184E-03 31399.3984 + 21 -295.552380 0.107E-02 0.668178 0.730E-02 0.014540 0.175E-03 31586.0896 + 22 -295.552138 0.105E-02 0.666517 0.716E-02 0.014500 0.172E-03 32068.5664 + 23 -295.552543 0.108E-02 0.669449 0.745E-02 0.014557 0.173E-03 32363.2668 + 24 -295.552479 0.104E-02 0.668647 0.718E-02 0.014557 0.166E-03 32947.2733 + 25 -295.552848 0.106E-02 0.670766 0.721E-02 0.014621 0.172E-03 33243.0837 + 26 -295.552682 0.104E-02 0.669585 0.702E-02 0.014597 0.167E-03 33501.4509 + 27 -295.552406 0.103E-02 0.667785 0.701E-02 0.014554 0.166E-03 34848.3620 + 28 -295.552248 0.101E-02 0.666888 0.681E-02 0.014526 0.162E-03 35963.4556 + 29 -295.552119 0.982E-03 0.665474 0.672E-02 0.014520 0.156E-03 37019.9120 + 30 -295.552050 0.950E-03 0.664979 0.651E-02 0.014508 0.151E-03 38178.9220 + 31 -295.552033 0.919E-03 0.664498 0.631E-02 0.014513 0.146E-03 38473.7383 + 32 -295.551765 0.929E-03 0.663191 0.625E-02 0.014463 0.150E-03 39672.6138 + 33 -295.551615 0.913E-03 0.662227 0.614E-02 0.014438 0.148E-03 40139.6110 + 34 -295.551415 0.908E-03 0.660932 0.609E-02 0.014407 0.147E-03 41233.6088 + 35 -295.551398 0.882E-03 0.660731 0.591E-02 0.014406 0.143E-03 41699.5581 + 36 -295.551679 0.903E-03 0.662077 0.590E-02 0.014460 0.149E-03 42089.4445 + 37 -295.551905 0.906E-03 0.663556 0.593E-02 0.014497 0.149E-03 42341.7563 + 38 -295.551688 0.909E-03 0.662290 0.591E-02 0.014459 0.150E-03 42568.7293 + 39 -295.551851 0.900E-03 0.662588 0.577E-02 0.014502 0.153E-03 42994.7986 + 40 -295.551763 0.882E-03 0.662206 0.563E-02 0.014483 0.150E-03 43480.3473 + 41 -295.551481 0.905E-03 0.660220 0.584E-02 0.014441 0.152E-03 44347.6149 + 42 -295.551450 0.884E-03 0.660197 0.571E-02 0.014432 0.149E-03 45159.8162 + 43 -295.551191 0.902E-03 0.658321 0.589E-02 0.014395 0.150E-03 46142.6998 + 44 -295.551368 0.899E-03 0.659346 0.584E-02 0.014426 0.149E-03 46360.0545 + 45 -295.551318 0.880E-03 0.659056 0.571E-02 0.014418 0.146E-03 46651.0565 + 46 -295.551403 0.865E-03 0.659630 0.562E-02 0.014431 0.144E-03 46823.5053 + 47 -295.551407 0.846E-03 0.659734 0.550E-02 0.014429 0.141E-03 47736.0057 + 48 -295.551557 0.841E-03 0.660820 0.549E-02 0.014449 0.139E-03 47995.5363 + 49 -295.551487 0.827E-03 0.660296 0.540E-02 0.014439 0.137E-03 48260.2504 + 50 -295.551541 0.812E-03 0.660905 0.533E-02 0.014442 0.134E-03 48749.2774 + 51 -295.551541 0.797E-03 0.661076 0.524E-02 0.014438 0.131E-03 49163.2206 + 52 -295.551562 0.782E-03 0.661323 0.514E-02 0.014440 0.129E-03 49673.5109 + 53 -295.551629 0.770E-03 0.661746 0.506E-02 0.014450 0.127E-03 49880.1947 + 54 -295.551416 0.782E-03 0.660432 0.512E-02 0.014415 0.129E-03 50265.9262 + 55 -295.551261 0.783E-03 0.659279 0.515E-02 0.014394 0.128E-03 50660.9666 + 56 -295.551216 0.770E-03 0.659196 0.506E-02 0.014382 0.127E-03 50844.3577 + 57 -295.551345 0.767E-03 0.660024 0.504E-02 0.014403 0.126E-03 50950.3482 + 58 -295.551193 0.769E-03 0.659045 0.505E-02 0.014379 0.126E-03 51365.7348 + 59 -295.551202 0.756E-03 0.658981 0.496E-02 0.014383 0.124E-03 51466.7814 + 60 -295.551153 0.745E-03 0.658584 0.490E-02 0.014376 0.122E-03 51698.4216 + 61 -295.551327 0.753E-03 0.659689 0.494E-02 0.014404 0.123E-03 52043.1727 + 62 -295.551307 0.741E-03 0.659668 0.485E-02 0.014399 0.122E-03 52307.1426 + 63 -295.551213 0.735E-03 0.659290 0.479E-02 0.014379 0.121E-03 52781.3392 + 64 -295.551201 0.724E-03 0.659063 0.472E-02 0.014381 0.119E-03 52894.6408 + 65 -295.551141 0.715E-03 0.658753 0.466E-02 0.014370 0.118E-03 53106.1358 + 66 -295.551155 0.704E-03 0.658976 0.459E-02 0.014368 0.116E-03 53187.6610 + 67 -295.551053 0.701E-03 0.658237 0.458E-02 0.014354 0.116E-03 53387.8276 + 68 -295.551148 0.698E-03 0.658895 0.458E-02 0.014369 0.115E-03 53665.7495 + 69 -295.551017 0.701E-03 0.658006 0.460E-02 0.014349 0.115E-03 53991.4890 + 70 -295.551001 0.691E-03 0.657870 0.453E-02 0.014347 0.113E-03 54114.2126 + 71 -295.551018 0.681E-03 0.657928 0.447E-02 0.014351 0.111E-03 54459.2243 + 72 -295.550932 0.677E-03 0.657359 0.444E-02 0.014338 0.111E-03 54566.9830 + 73 -295.550951 0.668E-03 0.657426 0.438E-02 0.014342 0.109E-03 54763.4525 + 74 -295.550851 0.666E-03 0.656738 0.438E-02 0.014327 0.109E-03 55199.9459 + 75 -295.550854 0.657E-03 0.656792 0.432E-02 0.014327 0.107E-03 55408.3026 + 76 -295.550840 0.648E-03 0.656755 0.427E-02 0.014324 0.106E-03 55634.5445 + 77 -295.550814 0.640E-03 0.656777 0.421E-02 0.014316 0.105E-03 56038.5127 + 78 -295.550846 0.633E-03 0.656747 0.416E-02 0.014325 0.104E-03 56351.3922 + 79 -295.550739 0.634E-03 0.656035 0.416E-02 0.014309 0.104E-03 56470.0224 + 80 -295.550694 0.627E-03 0.655786 0.412E-02 0.014301 0.103E-03 56816.5475 + 81 -295.550758 0.623E-03 0.656164 0.409E-02 0.014310 0.102E-03 57002.5548 + 82 -295.550733 0.616E-03 0.656201 0.404E-02 0.014302 0.101E-03 57300.5071 + 83 -295.550706 0.611E-03 0.656161 0.400E-02 0.014294 0.101E-03 57420.0659 + 84 -295.550737 0.605E-03 0.656318 0.396E-02 0.014300 0.996E-04 57647.1003 + 85 -295.550690 0.599E-03 0.656123 0.392E-02 0.014290 0.988E-04 57829.3112 + 86 -295.550641 0.594E-03 0.655749 0.389E-02 0.014283 0.979E-04 58053.4341 + 87 -295.550715 0.592E-03 0.656263 0.388E-02 0.014295 0.975E-04 58285.1141 + 89 -295.550655 0.581E-03 0.655992 0.380E-02 0.014282 0.959E-04 58495.6764 + 90 -295.550669 0.574E-03 0.656148 0.376E-02 0.014284 0.948E-04 58560.4029 + 91 -295.550611 0.571E-03 0.655883 0.372E-02 0.014272 0.945E-04 58837.4377 + 92 -295.550612 0.565E-03 0.655976 0.368E-02 0.014270 0.935E-04 58975.1202 + 93 -295.550549 0.562E-03 0.655529 0.367E-02 0.014260 0.930E-04 59174.2302 + 94 -295.550587 0.561E-03 0.655821 0.368E-02 0.014266 0.923E-04 59252.5141 + 95 -295.550551 0.556E-03 0.655588 0.365E-02 0.014260 0.915E-04 59345.0432 + 96 -295.550625 0.555E-03 0.656022 0.364E-02 0.014273 0.916E-04 59526.4678 + 97 -295.550640 0.549E-03 0.656118 0.360E-02 0.014275 0.906E-04 59771.6829 + 98 -295.550664 0.544E-03 0.656129 0.356E-02 0.014283 0.900E-04 59866.5330 + 99 -295.550662 0.539E-03 0.656146 0.353E-02 0.014282 0.891E-04 59891.3804 + 100 -295.550622 0.535E-03 0.656046 0.350E-02 0.014271 0.885E-04 60052.4047 + 101 -295.550639 0.530E-03 0.656124 0.347E-02 0.014275 0.876E-04 60141.7733 + 102 -295.550568 0.529E-03 0.655556 0.348E-02 0.014265 0.873E-04 60166.7722 + 103 -295.550599 0.525E-03 0.655711 0.345E-02 0.014271 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0.396E-04 99418.7640 + 522 -295.550248 0.243E-03 0.652901 0.157E-02 0.014227 0.395E-04 99439.4655 + 523 -295.550234 0.243E-03 0.652802 0.157E-02 0.014225 0.395E-04 99462.8001 + 524 -295.550222 0.243E-03 0.652664 0.157E-02 0.014224 0.395E-04 99468.9421 + 525 -295.550205 0.243E-03 0.652539 0.157E-02 0.014222 0.395E-04 99563.6746 + 527 -295.550199 0.242E-03 0.652488 0.157E-02 0.014221 0.394E-04 99568.1496 diff --git a/output/tetrazine.nofci2.out b/output/tetrazine.nofci2.out new file mode 100644 index 0000000..11e455f --- /dev/null +++ b/output/tetrazine.nofci2.out @@ -0,0 +1,2635 @@ +Master : irene5351 +Slaves : irene5353,irene5360,irene5367,irene5357,irene5355,irene5358,irene5354,irene5356,irene5359 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform tetrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 27/05/2021 23:37:13 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.9.130:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.030387 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075365 s ] [ CPU TIME: 3.918147 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111395 s ] [ CPU TIME: 8.494753 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120494 s ] [ CPU TIME: 9.653244 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200580 s ] [ CPU TIME: 19.824365 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.215575 s ] [ CPU TIME: 21.722614 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216359 s ] [ CPU TIME: 21.821101 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217070 s ] [ CPU TIME: 21.913361 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221351 s ] [ CPU TIME: 22.412691 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.225700 s ] [ CPU TIME: 22.945697 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.230935 s ] [ CPU TIME: 23.561884 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.235224 s ] [ CPU TIME: 24.107522 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.298557 s ] [ CPU TIME: 32.141959 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.385421 s ] [ CPU TIME: 38.500230 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.388120 s ] [ CPU TIME: 38.849521 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.392977 s ] [ CPU TIME: 39.467233 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.396490 s ] [ CPU TIME: 39.914204 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.399502 s ] [ CPU TIME: 40.297140 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 287.732627000000 s + wall time : 2.56988501548767 s ( x 111.963229975641 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122314 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.816904 s ] [ CPU TIME: 307.599544 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745285 GB ] [ VIRT MEM : 11.620773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.909475 s ] [ CPU TIME: 317.341142 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745285 GB ] [ VIRT MEM : 11.620773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.934558 s ] [ CPU TIME: 320.531550 s ] <<<<< .. + + 12.00000 % in 2.25697898864746 s 64.4484672546387 MB + Molecular integrals provided: + Size of MO map 95.3821144104004 MB + Number of MO integrals: 5163831 + cpu time : 289.127293000000 s + wall time : 3.07832002639771 s ( x 93.9237280466713 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.901232 s ] [ CPU TIME: 603.338570 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.969068 s ] [ CPU TIME: 611.954139 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 10485760 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.994651 s ] [ CPU TIME: 615.204087 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.995393 s ] [ CPU TIME: 615.296670 s ] <<<<< .. + +* Dimension of the psi arrays 10485760 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.177608 GB ] [ VIRT MEM : 10.124676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.213433 s ] [ CPU TIME: 1004.163852 s ] <<<<< .. + + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.751444 s ] [ CPU TIME: 1106.623750 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.752288 s ] [ CPU TIME: 1106.674059 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.753172 s ] [ CPU TIME: 1106.725363 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 495435 +* Number of unique beta determinants 495340 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.910666 s ] [ CPU TIME: 1499.475493 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.911534 s ] [ CPU TIME: 1499.589713 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.924382 s ] [ CPU TIME: 1501.221348 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.040751 s ] [ CPU TIME: 1515.868461 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.073555 s ] [ CPU TIME: 1520.067658 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.082249 s ] [ CPU TIME: 1521.172471 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 3.653851 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.118277 s ] [ CPU TIME: 1525.782957 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.581418 s ] [ CPU TIME: 5951.420362 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.581693 s ] [ CPU TIME: 5951.462188 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.584319 s ] [ CPU TIME: 5951.795444 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.773682 GB ] [ VIRT MEM : 16.700058 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.968225 s ] [ CPU TIME: 5995.991486 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.773823 GB ] [ VIRT MEM : 16.700191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.066255 s ] [ CPU TIME: 6000.157110 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.916848 s ] [ CPU TIME: 6100.013787 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.917556 s ] [ CPU TIME: 6100.107313 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.918298 s ] [ CPU TIME: 6100.203113 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.919043 s ] [ CPU TIME: 6100.297123 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.919877 s ] [ CPU TIME: 6100.403263 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.921484 s ] [ CPU TIME: 6100.606964 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.922222 s ] [ CPU TIME: 6100.702997 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.922984 s ] [ CPU TIME: 6100.798686 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.049839 GB ] [ VIRT MEM : 16.925720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.955798 s ] [ CPU TIME: 6103.364460 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.157345 GB ] [ VIRT MEM : 16.639553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.097423 s ] [ CPU TIME: 6121.480778 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.188724 s ] [ CPU TIME: 6133.168048 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.189480 s ] [ CPU TIME: 6133.265538 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.190221 s ] [ CPU TIME: 6133.360891 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.195491 s ] [ CPU TIME: 6134.028918 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.195746 s ] [ CPU TIME: 6134.063563 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.28814919292927 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4556825528 0.007496 0.853E-10 + 1 -295.4556825531 0.007495 0.279E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.220276 GB ] [ VIRT MEM : 31.581776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.261472 s ] [ CPU TIME: 14291.639280 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.423344 GB ] [ VIRT MEM : 17.402069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.616701 s ] [ CPU TIME: 14300.117142 s ] <<<<< .. + +* Energy of state 1 -295.4556825530515 +* S^2 of state 1 0.7495345437316150E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.023163 GB ] [ VIRT MEM : 16.972408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.332090 s ] [ CPU TIME: 14807.551747 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 5.452942 GB ] [ VIRT MEM : 17.445076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.744159 s ] [ CPU TIME: 14822.171816 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 5.537659 GB ] [ VIRT MEM : 17.531017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.836485 s ] [ CPU TIME: 14833.965182 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 5.537659 GB ] [ VIRT MEM : 17.531017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237.840741 s ] [ CPU TIME: 14834.509903 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.100945 GB ] [ VIRT MEM : 16.154404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.657968 s ] [ CPU TIME: 15014.652954 s ] <<<<< .. + +* Number of selectors 10485751 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 6.524452 GB ] [ VIRT MEM : 17.638805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 241.264158 s ] [ CPU TIME: 15047.859394 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4556825530515 + +.. >>>>> [ RES MEM : 7.501423 GB ] [ VIRT MEM : 18.716782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.791432 s ] [ CPU TIME: 15466.909442 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.501423 GB ] [ VIRT MEM : 18.716782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 245.000840 s ] [ CPU TIME: 15467.118719 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 870 +* Number of tasks 11405509 +* Number of fragmented tasks 17290 +* Number of threads for PT2 128 +* Memory (Gb) 46.03387547943741 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 31.313171 GB ] [ VIRT MEM : 44.999676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.244205 s ] [ CPU TIME: 16027.257454 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 36.601444 GB ] [ VIRT MEM : 52.692875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.292514 s ] [ CPU TIME: 16389.687478 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 36.795132 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.359032 s ] [ CPU TIME: 16397.958242 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 36.802181 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.361558 s ] [ CPU TIME: 16398.282197 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 36.806210 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.362957 s ] [ CPU TIME: 16398.461771 s ] <<<<< .. + + 3 -295.550588 0.312E-02 0.661932 0.186E-01 0.014115 0.504E-03 915.2575 + 4 -295.549247 0.255E-02 0.652664 0.161E-01 0.013908 0.406E-03 1116.5014 + 5 -295.547842 0.245E-02 0.643400 0.157E-01 0.013700 0.378E-03 1272.3746 + 6 -295.547359 0.203E-02 0.641182 0.129E-01 0.013607 0.320E-03 1460.6454 + 7 -295.549699 0.298E-02 0.655144 0.181E-01 0.013999 0.490E-03 1605.1255 + 8 -295.550329 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-295.550361 0.202E-03 0.653032 0.131E-02 0.014258 0.330E-04 10886.6254 + 769 -295.550346 0.203E-03 0.652944 0.131E-02 0.014255 0.330E-04 10891.8411 + 770 -295.550349 0.202E-03 0.652961 0.131E-02 0.014256 0.330E-04 10897.9134 + 772 -295.550351 0.202E-03 0.652977 0.130E-02 0.014256 0.329E-04 10910.2259 + 774 -295.550341 0.201E-03 0.652906 0.130E-02 0.014255 0.328E-04 10911.8219 + 780 -295.550306 0.201E-03 0.652672 0.130E-02 0.014249 0.328E-04 10931.0976 + 781 -295.550293 0.201E-03 0.652593 0.130E-02 0.014247 0.328E-04 10935.1144 + 782 -295.550290 0.201E-03 0.652572 0.130E-02 0.014247 0.328E-04 10938.0156 + 785 -295.550285 0.201E-03 0.652527 0.130E-02 0.014246 0.327E-04 10945.0259 + 790 -295.550258 0.200E-03 0.652342 0.129E-02 0.014242 0.326E-04 10956.5681 + 792 -295.550254 0.200E-03 0.652314 0.129E-02 0.014242 0.325E-04 10958.0816 + 795 -295.550255 0.199E-03 0.652338 0.129E-02 0.014241 0.324E-04 10961.2358 + 796 -295.550250 0.199E-03 0.652312 0.129E-02 0.014240 0.324E-04 10979.3029 + 797 -295.550256 0.199E-03 0.652351 0.129E-02 0.014241 0.324E-04 10982.0852 + 798 -295.550253 0.199E-03 0.652329 0.128E-02 0.014241 0.323E-04 10985.1964 + 799 -295.550250 0.198E-03 0.652307 0.128E-02 0.014241 0.323E-04 10992.5462 + 801 -295.550255 0.198E-03 0.652334 0.128E-02 0.014241 0.322E-04 11005.0204 + 806 -295.550222 0.198E-03 0.652115 0.128E-02 0.014236 0.322E-04 11006.0252 + 807 -295.550217 0.198E-03 0.652085 0.128E-02 0.014235 0.322E-04 11011.1856 + 808 -295.550222 0.198E-03 0.652124 0.128E-02 0.014236 0.321E-04 11029.3862 + 809 -295.550223 0.197E-03 0.652132 0.128E-02 0.014236 0.321E-04 11031.9602 + 815 -295.550220 0.197E-03 0.652122 0.127E-02 0.014235 0.320E-04 11040.2951 + 818 -295.550214 0.196E-03 0.652083 0.127E-02 0.014234 0.319E-04 11058.8426 + 826 -295.550201 0.195E-03 0.652039 0.126E-02 0.014232 0.316E-04 11070.7377 + 828 -295.550212 0.194E-03 0.652105 0.126E-02 0.014233 0.316E-04 11090.0276 + 833 -295.550201 0.194E-03 0.652043 0.125E-02 0.014231 0.315E-04 11098.4144 + 835 -295.550206 0.193E-03 0.652089 0.125E-02 0.014232 0.314E-04 11107.4436 + 838 -295.550207 0.193E-03 0.652070 0.125E-02 0.014232 0.313E-04 11117.5664 + 840 -295.550213 0.192E-03 0.652122 0.124E-02 0.014233 0.312E-04 11122.6446 + 842 -295.550220 0.192E-03 0.652175 0.124E-02 0.014234 0.312E-04 11123.7970 + 843 -295.550221 0.192E-03 0.652191 0.124E-02 0.014234 0.312E-04 11125.8026 + 846 -295.550233 0.191E-03 0.652262 0.124E-02 0.014236 0.311E-04 11136.7437 + 850 -295.550226 0.191E-03 0.652212 0.123E-02 0.014235 0.310E-04 11145.7211 + 851 -295.550228 0.190E-03 0.652228 0.123E-02 0.014235 0.309E-04 11155.6692 + 857 -295.550273 0.192E-03 0.652462 0.124E-02 0.014243 0.312E-04 11164.9822 + 858 -295.550275 0.192E-03 0.652475 0.124E-02 0.014244 0.312E-04 11169.6364 + 859 -295.550275 0.192E-03 0.652477 0.124E-02 0.014244 0.311E-04 11172.4321 + 862 -295.550270 0.191E-03 0.652437 0.124E-02 0.014243 0.310E-04 11182.4351 + 864 -295.550267 0.191E-03 0.652407 0.124E-02 0.014243 0.310E-04 11184.1728 + 866 -295.550280 0.191E-03 0.652487 0.123E-02 0.014245 0.310E-04 11192.7895 + 870 -295.550287 0.190E-03 0.652520 0.123E-02 0.014246 0.309E-04 11203.2934 + 872 -295.550289 0.190E-03 0.652527 0.123E-02 0.014247 0.308E-04 11214.2591 + 876 -295.550314 0.190E-03 0.652667 0.123E-02 0.014251 0.309E-04 11217.5343 + 878 -295.550314 0.190E-03 0.652666 0.123E-02 0.014251 0.308E-04 11220.2719 + 879 -295.550316 0.190E-03 0.652687 0.123E-02 0.014251 0.308E-04 11230.5796 + 883 -295.550321 0.189E-03 0.652732 0.122E-02 0.014252 0.307E-04 11239.4334 + 884 -295.550311 0.189E-03 0.652666 0.122E-02 0.014250 0.307E-04 11260.3639 + 889 -295.550314 0.189E-03 0.652704 0.122E-02 0.014250 0.307E-04 11261.5451 + 892 -295.550333 0.190E-03 0.652809 0.123E-02 0.014254 0.309E-04 11262.9717 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.425358156418416E-002 + ------- + +.. >>>>> [ RES MEM : 12.869392 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11549.683941 s ] [ CPU TIME: 1452516.899808 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.869392 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11549.916271 s ] [ CPU TIME: 1452517.132008 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9000062070799715 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.45568255 +# PT2 -0.09465032 0.00018989 +# rPT2 -0.09332017 0.00018722 +# +# E+PT2 -295.55033287 0.00018989 +# E+rPT2 -295.54900273 0.00018722 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 7.495345437316150E-003 + E = -295.455682553051 + Variance = 0.652808965601683 +/- 1.226522384551337E-003 + PT norm = 0.119388364442203 +/- 1.292630935706979E-004 + PT2 = -9.465031901660065E-002 +/- 1.898851075538932E-004 + rPT2 = -9.332017232872938E-002 +/- 1.872166004689399E-004 + E+PT2 = -295.550332872068 +/- 1.898851075538932E-004 + E+rPT2 = -295.549002725380 +/- 1.872166004689399E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 13.260044 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11553.639142 s ] [ CPU TIME: 1452912.678529 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.80440999837 + Vee = 312.316160256870 + Vecp = 0.000000000000000E+000 + T = 295.174892805430 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 13.260071 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11558.141928 s ] [ CPU TIME: 1453488.791828 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11558.155274 s ] [ CPU TIME: 1453490.483340 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11558.173656 s ] [ CPU TIME: 1453492.811718 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11558.228255 s ] [ CPU TIME: 1453499.725470 s ] <<<<< .. + +* Number of unique alpha determinants 841680 +* Number of unique beta determinants 842064 +* Saved determinants 20971520 + +.. >>>>> [ RES MEM : 11.989037 GB ] [ VIRT MEM : 25.274914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11871.788644 s ] [ CPU TIME: 1474478.787461 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.79508194699883 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4556825530 0.007495 0.238E-02 + 1 -295.4694180485 0.007219 0.117E-03 + 2 -295.4696334045 0.007159 0.113E-04 + 3 -295.4696685769 0.007195 0.257E-05 + 4 -295.4696769569 0.007188 0.701E-06 + 5 -295.4696791344 0.007171 0.191E-06 + 6 -295.4696797420 0.007158 0.522E-07 + 7 -295.4696799100 0.007151 0.142E-07 + 8 -295.4696799523 0.007148 0.394E-08 + 9 -295.4696799644 0.007146 0.115E-08 + 10 -295.4696799682 0.007145 0.317E-09 + 11 -295.4696799692 0.007145 0.757E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.849148 GB ] [ VIRT MEM : 53.450699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13635.295715 s ] [ CPU TIME: 1660535.332829 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.880341 GB ] [ VIRT MEM : 25.091305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13637.307758 s ] [ CPU TIME: 1660537.718725 s ] <<<<< .. + +* Energy of state 1 -295.4696799692435 +* S^2 of state 1 0.7145139020464182E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 11.867905 GB ] [ VIRT MEM : 25.091305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13760.412731 s ] [ CPU TIME: 1661492.211888 s ] <<<<< .. + +* Number of generators 20971504 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.789631 GB ] [ VIRT MEM : 24.024410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13767.034485 s ] [ CPU TIME: 1661838.381704 s ] <<<<< .. + +* Number of selectors 20971504 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4696799692435 + +.. >>>>> [ RES MEM : 15.080956 GB ] [ VIRT MEM : 27.543789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13778.870240 s ] [ CPU TIME: 1663069.638719 s ] <<<<< .. + +* Number of generators 20971504 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.080956 GB ] [ VIRT MEM : 27.543789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13779.218358 s ] [ CPU TIME: 1663069.986636 s ] <<<<< .. + +* Number of selectors 20971504 +* pt2_n_tasks_max 870 +* Number of tasks 21889462 +* Number of fragmented tasks 17466 +* Number of threads for PT2 128 +* Memory (Gb) 47.17723461270332 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.543313 0.330E-02 0.522364 0.282E-01 0.010773 0.390E-03 1814.2930 + 4 -295.545711 0.344E-02 0.540587 0.275E-01 0.011104 0.447E-03 2218.1245 + 5 -295.545131 0.267E-02 0.535311 0.216E-01 0.011050 0.343E-03 2593.9469 + 6 -295.545098 0.215E-02 0.535348 0.174E-01 0.011034 0.276E-03 2951.9215 + 7 -295.546233 0.216E-02 0.544717 0.175E-01 0.011168 0.270E-03 3239.3756 + 8 -295.547154 0.209E-02 0.550723 0.163E-01 0.011306 0.273E-03 3606.0669 + 9 -295.548206 0.213E-02 0.557839 0.161E-01 0.011470 0.293E-03 3918.3514 + 10 -295.548571 0.193E-02 0.561523 0.148E-01 0.011499 0.262E-03 3972.6552 + 11 -295.549486 0.198E-02 0.568429 0.152E-01 0.011621 0.268E-03 4046.8962 + 12 -295.549159 0.183E-02 0.566211 0.140E-01 0.011574 0.249E-03 4324.1539 + 13 -295.549407 0.170E-02 0.567465 0.129E-01 0.011619 0.233E-03 4402.6239 + 14 -295.549700 0.160E-02 0.570123 0.122E-01 0.011650 0.218E-03 4592.8095 + 15 -295.549924 0.151E-02 0.571820 0.115E-01 0.011680 0.205E-03 4770.5771 + 16 -295.550943 0.175E-02 0.578121 0.125E-01 0.011847 0.256E-03 4787.4307 + 17 -295.551047 0.164E-02 0.578320 0.117E-01 0.011875 0.242E-03 4867.0781 + 18 -295.550627 0.161E-02 0.575319 0.115E-01 0.011815 0.236E-03 5028.0878 + 19 -295.550487 0.153E-02 0.574028 0.109E-01 0.011801 0.224E-03 5293.6177 + 20 -295.550471 0.145E-02 0.574212 0.103E-01 0.011793 0.212E-03 5551.5763 + 21 -295.550440 0.138E-02 0.574500 0.983E-02 0.011781 0.202E-03 5595.9259 + 22 -295.550829 0.137E-02 0.577012 0.972E-02 0.011843 0.203E-03 5728.1232 + 23 -295.551116 0.134E-02 0.578109 0.935E-02 0.011903 0.203E-03 5796.9226 + 24 -295.551158 0.128E-02 0.578756 0.897E-02 0.011902 0.194E-03 5951.9302 + 25 -295.551252 0.123E-02 0.579603 0.864E-02 0.011911 0.186E-03 6023.7914 + 26 -295.551430 0.120E-02 0.580763 0.838E-02 0.011941 0.181E-03 6075.9662 + 27 -295.551446 0.115E-02 0.581035 0.806E-02 0.011938 0.175E-03 6299.5677 + 28 -295.551456 0.111E-02 0.581027 0.777E-02 0.011942 0.168E-03 6516.1447 + 29 -295.551686 0.110E-02 0.582806 0.770E-02 0.011971 0.165E-03 6700.9632 + 30 -295.551596 0.106E-02 0.582411 0.745E-02 0.011952 0.161E-03 6896.9154 + 31 -295.551304 0.107E-02 0.580518 0.745E-02 0.011906 0.162E-03 6958.4831 + 32 -295.551760 0.113E-02 0.583195 0.772E-02 0.011985 0.176E-03 7135.9863 + 33 -295.551668 0.110E-02 0.582380 0.753E-02 0.011977 0.171E-03 7217.6726 + 34 -295.551962 0.111E-02 0.584692 0.766E-02 0.012015 0.171E-03 7428.9935 + 35 -295.551852 0.108E-02 0.583986 0.747E-02 0.011997 0.167E-03 7512.9518 + 36 -295.552038 0.107E-02 0.584869 0.732E-02 0.012033 0.166E-03 7589.2141 + 37 -295.551800 0.107E-02 0.583229 0.729E-02 0.011998 0.166E-03 7625.7203 + 38 -295.551791 0.104E-02 0.583127 0.709E-02 0.011997 0.161E-03 7673.5827 + 39 -295.551643 0.102E-02 0.582415 0.695E-02 0.011968 0.160E-03 7733.6616 + 40 -295.551495 0.101E-02 0.581787 0.680E-02 0.011939 0.159E-03 7820.2921 + 41 -295.551393 0.988E-03 0.581031 0.667E-02 0.011924 0.155E-03 7950.7437 + 42 -295.551588 0.984E-03 0.582663 0.671E-02 0.011947 0.153E-03 8097.5828 + 43 -295.551928 0.102E-02 0.584666 0.684E-02 0.012005 0.160E-03 8266.1543 + 44 -295.551731 0.101E-02 0.583402 0.680E-02 0.011973 0.160E-03 8300.0603 + 45 -295.551651 0.995E-03 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0.591508 0.111E-02 0.012173 0.263E-04 23197.7612 + 1280 -295.552964 0.166E-03 0.591518 0.110E-02 0.012173 0.263E-04 23239.2739 + 1297 -295.553008 0.166E-03 0.591826 0.110E-02 0.012179 0.262E-04 23242.3167 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.218108291406023E-002 + ------- + +.. >>>>> [ RES MEM : 18.966545 GB ] [ VIRT MEM : 31.084885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37098.015112 s ] [ CPU TIME: 4625037.286764 s ] <<<<< .. + +* Number of generators 20971504 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.966545 GB ] [ VIRT MEM : 31.084885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37098.468854 s ] [ CPU TIME: 4625037.740366 s ] <<<<< .. + +* Number of selectors 20971504 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9120599421376061 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.46967997 +# PT2 -0.08333882 0.00016628 +# rPT2 -0.08233588 0.00016428 +# +# E+PT2 -295.55301879 0.00016628 +# E+rPT2 -295.55201585 0.00016428 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 7.145139020464182E-003 + E = -295.469679969244 + Variance = 0.591897677285937 +/- 1.104323575655940E-003 + PT norm = 0.110367943326222 +/- 1.189191257030482E-004 + PT2 = -8.333882244161452E-002 +/- 1.662829966392758E-004 + rPT2 = -8.233588223332805E-002 +/- 1.642818656129678E-004 + E+PT2 = -295.553018791685 +/- 1.662829966392758E-004 + E+rPT2 = -295.552015851477 +/- 1.642818656129678E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.82523281466 + Vee = 312.292326351594 + Vecp = 0.000000000000000E+000 + T = 295.205552110803 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0933 -295.57460160 + =========== =================== + +* Number of unique alpha determinants 1445035 +* Number of unique beta determinants 1445854 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 22.997047 GB ] [ VIRT MEM : 38.368584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38098.070625 s ] [ CPU TIME: 4705852.597560 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 66.33933582529426 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4696799692 0.007145 0.226E-02 + 1 -295.4832474096 0.006579 0.255E-03 + 2 -295.4835447418 0.006529 0.137E-04 + 3 -295.4835893361 0.006570 0.267E-05 + 4 -295.4835983083 0.006573 0.669E-06 + 5 -295.4836005950 0.006554 0.165E-06 + 6 -295.4836011727 0.006541 0.482E-07 + 7 -295.4836013468 0.006536 0.154E-07 + 8 -295.4836013957 0.006536 0.433E-08 + 9 -295.4836014095 0.006535 0.124E-08 + 10 -295.4836014135 0.006535 0.329E-09 + 11 -295.4836014146 0.006535 0.907E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 68.529156 GB ] [ VIRT MEM : 94.740452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44883.943361 s ] [ CPU TIME: 5407252.645346 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.591599 GB ] [ VIRT MEM : 38.021683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44887.662059 s ] [ CPU TIME: 5407256.362856 s ] <<<<< .. + +* Energy of state 1 -295.4836014146092 +* S^2 of state 1 0.6535301973581783E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.583412 GB ] [ VIRT MEM : 38.021683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45163.239091 s ] [ CPU TIME: 5409378.602381 s ] <<<<< .. + +* Number of generators 41942991 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.312351 GB ] [ VIRT MEM : 33.369312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45176.795288 s ] [ CPU TIME: 5409881.017647 s ] <<<<< .. + +* Number of selectors 41942991 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4836014146092 + +.. >>>>> [ RES MEM : 27.659698 GB ] [ VIRT MEM : 40.037117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45199.275570 s ] [ CPU TIME: 5412027.873195 s ] <<<<< .. + +* Number of generators 41942991 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 27.659698 GB ] [ VIRT MEM : 40.037117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45200.202386 s ] [ CPU TIME: 5412028.799859 s ] <<<<< .. + +* Number of selectors 41942991 +* pt2_n_tasks_max 870 +* Number of tasks 42874283 +* Number of fragmented tasks 17762 +* Number of threads for PT2 128 +* Memory (Gb) 49.46395222309977 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.550741 0.432E-02 0.488046 0.256E-01 0.009626 0.751E-03 3617.6493 + 4 -295.551457 0.300E-02 0.488864 0.172E-01 0.009815 0.544E-03 4429.7507 + 5 -295.552681 0.262E-02 0.500160 0.177E-01 0.009937 0.432E-03 5144.5856 + 6 -295.552953 0.213E-02 0.502536 0.145E-01 0.009959 0.348E-03 5860.7183 + 7 -295.553448 0.185E-02 0.507497 0.132E-01 0.010004 0.295E-03 6499.6155 + 8 -295.552435 0.191E-02 0.501808 0.128E-01 0.009823 0.316E-03 7230.6418 + 9 -295.553224 0.186E-02 0.509873 0.140E-01 0.009886 0.285E-03 7853.6601 + 10 -295.554840 0.235E-02 0.521209 0.171E-01 0.010124 0.353E-03 7997.1486 + 11 -295.555698 0.230E-02 0.526355 0.163E-01 0.010268 0.351E-03 8133.0008 + 12 -295.555792 0.209E-02 0.527875 0.149E-01 0.010264 0.320E-03 8617.4477 + 13 -295.556073 0.194E-02 0.529247 0.137E-01 0.010318 0.299E-03 8776.2908 + 14 -295.555657 0.184E-02 0.526522 0.130E-01 0.010249 0.285E-03 9233.0703 + 15 -295.555330 0.175E-02 0.524941 0.122E-01 0.010186 0.272E-03 9607.0234 + 16 -295.555516 0.164E-02 0.526213 0.115E-01 0.010212 0.256E-03 9636.0288 + 17 -295.555494 0.154E-02 0.525535 0.108E-01 0.010219 0.240E-03 9748.8614 + 18 -295.555624 0.146E-02 0.526220 0.102E-01 0.010244 0.227E-03 10028.2535 + 19 -295.555725 0.138E-02 0.526154 0.962E-02 0.010275 0.217E-03 10551.8410 + 20 -295.555656 0.131E-02 0.526486 0.913E-02 0.010250 0.207E-03 11042.4410 + 21 -295.555606 0.125E-02 0.526532 0.867E-02 0.010236 0.198E-03 11121.5759 + 22 -295.555358 0.121E-02 0.524712 0.847E-02 0.010200 0.192E-03 11324.3792 + 23 -295.555172 0.118E-02 0.523583 0.817E-02 0.010172 0.185E-03 11405.7972 + 24 -295.555770 0.128E-02 0.527486 0.876E-02 0.010267 0.202E-03 11710.5388 + 25 -295.556031 0.125E-02 0.529506 0.865E-02 0.010302 0.196E-03 11920.7738 + 26 -295.555782 0.123E-02 0.527353 0.859E-02 0.010274 0.191E-03 11992.5201 + 27 -295.556069 0.122E-02 0.528793 0.839E-02 0.010327 0.191E-03 12453.7911 + 28 -295.556175 0.118E-02 0.529542 0.811E-02 0.010340 0.184E-03 12912.8704 + 29 -295.555973 0.115E-02 0.528089 0.796E-02 0.010309 0.181E-03 13324.9637 + 30 -295.556095 0.112E-02 0.529216 0.777E-02 0.010321 0.175E-03 13749.4077 + 31 -295.556381 0.112E-02 0.531048 0.773E-02 0.010367 0.175E-03 13882.7334 + 32 -295.556348 0.109E-02 0.530688 0.749E-02 0.010365 0.170E-03 14217.1694 + 33 -295.556280 0.105E-02 0.530250 0.727E-02 0.010354 0.165E-03 14370.8885 + 34 -295.556179 0.103E-02 0.529430 0.710E-02 0.010341 0.160E-03 14793.7646 + 35 -295.556135 0.998E-03 0.528925 0.692E-02 0.010338 0.156E-03 14986.4029 + 36 -295.555891 0.100E-02 0.527481 0.687E-02 0.010297 0.157E-03 15151.6655 + 37 -295.555709 0.989E-03 0.526313 0.679E-02 0.010267 0.155E-03 15254.1139 + 38 -295.555907 0.984E-03 0.527280 0.668E-02 0.010304 0.156E-03 15358.8731 + 39 -295.555976 0.961E-03 0.527721 0.652E-02 0.010313 0.152E-03 15493.9863 + 40 -295.556012 0.937E-03 0.527963 0.636E-02 0.010318 0.148E-03 15608.1278 + 41 -295.555892 0.922E-03 0.527232 0.624E-02 0.010298 0.146E-03 15943.8320 + 42 -295.555994 0.905E-03 0.527995 0.614E-02 0.010311 0.143E-03 16257.4271 + 43 -295.555743 0.919E-03 0.526197 0.626E-02 0.010274 0.144E-03 16606.5935 + 44 -295.555679 0.900E-03 0.526068 0.612E-02 0.010258 0.142E-03 16703.1691 + 45 -295.555900 0.907E-03 0.527353 0.613E-02 0.010295 0.143E-03 16828.3024 + 46 -295.555812 0.892E-03 0.526508 0.605E-02 0.010286 0.140E-03 16867.4273 + 47 -295.555730 0.876E-03 0.526229 0.593E-02 0.010268 0.139E-03 17194.2666 + 48 -295.555752 0.858E-03 0.526353 0.580E-02 0.010273 0.136E-03 17288.7408 + 49 -295.555570 0.860E-03 0.525018 0.584E-02 0.010248 0.135E-03 17418.6706 + 50 -295.555616 0.843E-03 0.525591 0.575E-02 0.010250 0.132E-03 17568.9385 + 51 -295.555663 0.828E-03 0.525942 0.565E-02 0.010256 0.130E-03 17691.7042 + 52 -295.555828 0.829E-03 0.526828 0.561E-02 0.010287 0.131E-03 17877.9054 + 53 -295.555747 0.817E-03 0.526364 0.552E-02 0.010273 0.129E-03 17936.6890 + 54 -295.555729 0.802E-03 0.526074 0.543E-02 0.010275 0.127E-03 18086.2129 + 55 -295.555715 0.787E-03 0.525809 0.533E-02 0.010276 0.124E-03 18196.9101 + 56 -295.555675 0.774E-03 0.525671 0.524E-02 0.010268 0.122E-03 18242.3578 + 57 -295.555623 0.762E-03 0.525224 0.516E-02 0.010261 0.120E-03 18277.6664 + 58 -295.555568 0.750E-03 0.525075 0.508E-02 0.010249 0.119E-03 18439.5435 + 59 -295.555638 0.741E-03 0.525624 0.502E-02 0.010257 0.117E-03 18452.4062 + 60 -295.555573 0.731E-03 0.525229 0.495E-02 0.010246 0.116E-03 18570.3216 + 61 -295.555584 0.720E-03 0.525646 0.489E-02 0.010242 0.114E-03 18662.5941 + 62 -295.555472 0.717E-03 0.524792 0.489E-02 0.010226 0.113E-03 18758.6518 + 63 -295.555532 0.708E-03 0.525147 0.482E-02 0.010236 0.112E-03 18916.8985 + 64 -295.555651 0.707E-03 0.525954 0.481E-02 0.010253 0.111E-03 18945.3390 + 65 -295.555527 0.707E-03 0.524902 0.486E-02 0.010238 0.111E-03 19041.1896 + 66 -295.555529 0.696E-03 0.524940 0.478E-02 0.010237 0.109E-03 19074.4191 + 67 -295.555421 0.694E-03 0.524384 0.474E-02 0.010218 0.109E-03 19154.2919 + 68 -295.555277 0.699E-03 0.523509 0.476E-02 0.010194 0.110E-03 19234.8688 + 69 -295.555273 0.689E-03 0.523502 0.469E-02 0.010193 0.108E-03 19369.7592 + 70 -295.555205 0.682E-03 0.523134 0.464E-02 0.010180 0.108E-03 19389.4140 + 71 -295.555103 0.681E-03 0.522413 0.463E-02 0.010165 0.107E-03 19530.5631 + 72 -295.554935 0.692E-03 0.521299 0.470E-02 0.010139 0.109E-03 19550.2313 + 73 -295.555029 0.689E-03 0.522131 0.471E-02 0.010149 0.108E-03 19661.1282 + 74 -295.555070 0.681E-03 0.522401 0.465E-02 0.010155 0.106E-03 19778.0929 + 75 -295.555208 0.686E-03 0.523352 0.469E-02 0.010176 0.107E-03 19867.8756 + 76 -295.555146 0.679E-03 0.522851 0.464E-02 0.010167 0.106E-03 19981.9411 + 77 -295.555151 0.670E-03 0.522975 0.458E-02 0.010167 0.105E-03 20055.5245 + 78 -295.555180 0.662E-03 0.523388 0.454E-02 0.010166 0.103E-03 20198.4729 + 79 -295.555146 0.654E-03 0.523124 0.449E-02 0.010161 0.102E-03 20210.1837 + 80 -295.555231 0.652E-03 0.523685 0.447E-02 0.010174 0.102E-03 20381.2156 + 81 -295.555247 0.644E-03 0.523953 0.442E-02 0.010174 0.100E-03 20452.2457 + 82 -295.555281 0.637E-03 0.524019 0.437E-02 0.010183 0.994E-04 20575.1666 + 83 -295.555306 0.630E-03 0.524144 0.432E-02 0.010188 0.984E-04 20591.5151 + 84 -295.555328 0.623E-03 0.524241 0.427E-02 0.010193 0.973E-04 20761.3110 + 86 -295.555418 0.617E-03 0.525070 0.425E-02 0.010203 0.960E-04 20900.8817 + 87 -295.555459 0.611E-03 0.525330 0.421E-02 0.010209 0.951E-04 20933.6945 + 89 -295.555477 0.598E-03 0.525609 0.412E-02 0.010208 0.931E-04 21051.4077 + 90 -295.555373 0.600E-03 0.524899 0.414E-02 0.010193 0.934E-04 21085.3389 + 91 -295.555307 0.597E-03 0.524451 0.412E-02 0.010183 0.929E-04 21118.2389 + 92 -295.555317 0.591E-03 0.524531 0.407E-02 0.010185 0.919E-04 21241.0291 + 93 -295.555224 0.592E-03 0.523974 0.407E-02 0.010169 0.922E-04 21278.4958 + 95 -295.555177 0.581E-03 0.523460 0.401E-02 0.010166 0.903E-04 21368.1994 + 96 -295.555211 0.576E-03 0.523785 0.398E-02 0.010169 0.894E-04 21450.9849 + 97 -295.555274 0.573E-03 0.524290 0.397E-02 0.010178 0.889E-04 21552.3976 + 98 -295.555223 0.570E-03 0.524048 0.394E-02 0.010167 0.886E-04 21594.6279 + 100 -295.555306 0.563E-03 0.524710 0.389E-02 0.010177 0.876E-04 21618.4208 + 101 -295.555341 0.558E-03 0.525023 0.386E-02 0.010181 0.868E-04 21628.4509 + 103 -295.555436 0.566E-03 0.525693 0.391E-02 0.010195 0.880E-04 21786.0109 + 104 -295.555498 0.564E-03 0.526232 0.391E-02 0.010202 0.874E-04 21822.4315 + 105 -295.555476 0.559E-03 0.526034 0.387E-02 0.010199 0.866E-04 21956.5994 + 109 -295.555502 0.557E-03 0.526196 0.387E-02 0.010204 0.859E-04 22085.0801 + 110 -295.555499 0.552E-03 0.526087 0.384E-02 0.010205 0.851E-04 22128.1337 + 111 -295.555540 0.549E-03 0.526352 0.382E-02 0.010212 0.846E-04 22149.4300 + 112 -295.555444 0.552E-03 0.525767 0.383E-02 0.010196 0.854E-04 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39963.1945 + 748 -295.555335 0.218E-03 0.525050 0.151E-02 0.010179 0.334E-04 39998.9877 + 750 -295.555344 0.218E-03 0.525129 0.151E-02 0.010180 0.334E-04 40011.1220 + 758 -295.555339 0.217E-03 0.525080 0.150E-02 0.010180 0.332E-04 40057.8008 + 760 -295.555343 0.217E-03 0.525099 0.150E-02 0.010180 0.332E-04 40106.7148 + 761 -295.555350 0.216E-03 0.525158 0.150E-02 0.010181 0.331E-04 40110.0659 + 762 -295.555357 0.216E-03 0.525207 0.150E-02 0.010182 0.331E-04 40133.2807 + 764 -295.555359 0.216E-03 0.525222 0.149E-02 0.010183 0.330E-04 40142.9175 + 767 -295.555373 0.215E-03 0.525287 0.149E-02 0.010185 0.330E-04 40167.6091 + 768 -295.555369 0.215E-03 0.525259 0.149E-02 0.010185 0.329E-04 40182.1561 + 770 -295.555384 0.215E-03 0.525359 0.149E-02 0.010187 0.329E-04 40227.4325 + 771 -295.555380 0.215E-03 0.525330 0.148E-02 0.010186 0.328E-04 40241.4878 + 772 -295.555376 0.214E-03 0.525306 0.148E-02 0.010186 0.328E-04 40291.2880 + 775 -295.555398 0.214E-03 0.525463 0.148E-02 0.010189 0.328E-04 40311.7597 + 778 -295.555404 0.214E-03 0.525520 0.148E-02 0.010190 0.327E-04 40342.3702 + 780 -295.555397 0.213E-03 0.525504 0.148E-02 0.010188 0.326E-04 40363.2819 + 785 -295.555377 0.213E-03 0.525348 0.147E-02 0.010185 0.326E-04 40394.7362 + 786 -295.555398 0.214E-03 0.525497 0.148E-02 0.010189 0.327E-04 40427.5426 diff --git a/output/tetrazine.scf.out b/output/tetrazine.scf.out new file mode 100644 index 0000000..ee5914d --- /dev/null +++ b/output/tetrazine.scf.out @@ -0,0 +1,362 @@ +Date: 21/05/2021 18:00:40 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.16.36:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012642 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001220 s ] [ CPU TIME: 0.030131 s ] <<<<< .. + +* mo_num 94 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158635 s ] [ CPU TIME: 11.683363 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016762 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159586 s ] [ CPU TIME: 11.806013 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164823 s ] [ CPU TIME: 12.467090 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165716 s ] [ CPU TIME: 12.581084 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166463 s ] [ CPU TIME: 12.676466 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017189 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171462 s ] [ CPU TIME: 13.255413 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017227 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175397 s ] [ CPU TIME: 13.727227 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017254 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180573 s ] [ CPU TIME: 14.322578 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.341656 s ] [ CPU TIME: 34.769583 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.350952 s ] [ CPU TIME: 35.949391 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355623 s ] [ CPU TIME: 36.545256 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.359375 s ] [ CPU TIME: 37.022607 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 8.607773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.448522 s ] [ CPU TIME: 48.343748 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.601835 s ] [ CPU TIME: 67.720058 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020111 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.605158 s ] [ CPU TIME: 68.143876 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.608194 s ] [ CPU TIME: 68.532609 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.622361 s ] [ CPU TIME: 70.333032 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.645467 s ] [ CPU TIME: 73.269935 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.678090 s ] [ CPU TIME: 77.413411 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020409 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.678938 s ] [ CPU TIME: 77.520688 s ] <<<<< .. + + AO map initialized : 12753775 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.680165 s ] [ CPU TIME: 77.678121 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020630 GB ] [ VIRT MEM : 8.865452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.681237 s ] [ CPU TIME: 77.814612 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022705 GB ] [ VIRT MEM : 9.014084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.743900 s ] [ CPU TIME: 81.976347 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 268.247211000000 s + wall time : 2.57109284400940 s ( x 104.331981486009 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.268481 s ] [ CPU TIME: 348.095244 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.268767 s ] [ CPU TIME: 348.132793 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + * mo_label Natural +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.436484 s ] [ CPU TIME: 369.429711 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.437275 s ] [ CPU TIME: 369.530514 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160244 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.438057 s ] [ CPU TIME: 369.630016 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161018 GB ] [ VIRT MEM : 9.198032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.450018 s ] [ CPU TIME: 371.143803 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.166996 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.492416 s ] [ CPU TIME: 376.566741 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.509107 s ] [ CPU TIME: 378.702097 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.509750 s ] [ CPU TIME: 378.785390 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.510468 s ] [ CPU TIME: 378.875717 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.167870 GB ] [ VIRT MEM : 9.208179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.513266 s ] [ CPU TIME: 379.231442 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.169895 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.530059 s ] [ CPU TIME: 381.359047 s ] <<<<< .. + + Energy of the guess = -294.607518940057 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -294.6149005623 -0.0073816222 0.0115152256 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.175087 GB ] [ VIRT MEM : 9.210430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.719237 s ] [ CPU TIME: 405.524091 s ] <<<<< .. + + 2 -294.6156706385 -0.0007700762 0.0041373536 0.0000000000 2 + 3 -294.6157325253 -0.0000618868 0.0017440213 0.0000000000 3 + 4 -294.6157401163 -0.0000075910 0.0006886810 0.0000000000 4 + 5 -294.6157416266 -0.0000015102 0.0004872417 0.0000000000 5 + 6 -294.6157424493 -0.0000008227 0.0003769028 0.0000000000 6 + 7 -294.6157429380 -0.0000004887 0.0002293430 0.0000000000 7 + 8 -294.6157430384 -0.0000001004 0.0001116422 0.0000000000 8 + 9 -294.6157430639 -0.0000000255 0.0000665190 0.0000000000 9 + 10 -294.6157430709 -0.0000000070 0.0000372128 0.0000000000 10 + 11 -294.6157430730 -0.0000000021 0.0000208393 0.0000000000 11 + 12 -294.6157430736 -0.0000000006 0.0000129361 0.0000000000 12 + 13 -294.6157430738 -0.0000000002 0.0000069225 0.0000000000 13 + 14 -294.6157430739 -0.0000000001 0.0000046373 0.0000000000 14 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.186062 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.311365 s ] [ CPU TIME: 1107.312114 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.6632277042 + 2 -15.6631904383 + 3 -15.6623569220 + 4 -15.6623542641 + 5 -11.3436025907 + 6 -11.3435675746 + 7 -1.4433137839 + 8 -1.3388403314 + 9 -1.1928924948 + 10 -1.0265302877 + 11 -0.9600941976 + 12 -0.7897945968 + 13 -0.7503258858 + 14 -0.6989090388 + 15 -0.6452386738 + 16 -0.5629207497 + 17 -0.5318377934 + 18 -0.5247182317 + 19 -0.4947410979 + 20 -0.4331407183 + 21 -0.4161956384 + 22 0.0352334786 + 23 0.0857658819 + 24 0.2049811400 + 25 0.2051319772 + 26 0.2936566933 + 27 0.3258836880 + 28 0.3535264578 + 29 0.4332714707 + 30 0.4826744566 + 31 0.5132058107 + 32 0.6061877693 + 33 0.6464611621 + 34 0.6843606888 + 35 0.6913773228 + 36 0.6927051246 + 37 0.7247816220 + 38 0.8320162526 + 39 0.8721099239 + 40 0.8984813820 + 41 0.9135279629 + 42 0.9140075347 + 43 0.9635922180 + 44 0.9737355089 + 45 0.9779751562 + 46 1.0263738249 + 47 1.0356387396 + 48 1.0690409890 + 49 1.0939219078 + 50 1.0963870944 + 51 1.1387205217 + 52 1.1609931826 + 53 1.1768031040 + 54 1.2790399855 + 55 1.2921353662 + 56 1.3501163661 + 57 1.3823296271 + 58 1.4748767040 + 59 1.5436900421 + 60 1.5760080089 + 61 1.6222546205 + 62 1.6638283421 + 63 1.6904670234 + 64 1.7251892503 + 65 1.7883286221 + 66 1.7968770424 + 67 1.8635484969 + 68 1.8948510039 + 69 1.8988377745 + 70 1.9797271452 + 71 1.9831194149 + 72 2.0240642220 + 73 2.1825334830 + 74 2.3167703301 + 75 2.3644150459 + 76 2.3655240472 + 77 2.4128940700 + 78 2.4466614744 + 79 2.5190756242 + 80 2.5526503053 + 81 2.6077410543 + 82 2.6383520186 + 83 2.6653558430 + 84 2.7544375797 + 85 2.7699674499 + 86 2.8134070987 + 87 3.0085758978 + 88 3.0111470487 + 89 3.0803379225 + 90 3.1086900577 + 91 3.2018832775 + 92 3.2214116253 + 93 3.4310405144 + 94 3.7651345274 +======== ================ + + +.. >>>>> [ RES MEM : 0.186172 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.319017 s ] [ CPU TIME: 1108.292041 s ] <<<<< .. + +* SCF energy -294.6157430738921 + +.. >>>>> [ RES MEM : 0.186199 GB ] [ VIRT MEM : 9.210556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.821267 s ] [ CPU TIME: 1158.227222 s ] <<<<< .. + +Wall time: 0:00:21 + diff --git a/output/tetrazine.slaves.out b/output/tetrazine.slaves.out new file mode 100644 index 0000000..f3101e1 --- /dev/null +++ b/output/tetrazine.slaves.out @@ -0,0 +1,11229 @@ +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.13.45:41279 +Task server running : tcp://10.131.13.30:41279 +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.13.36:41279 +Task server running : tcp://10.131.13.40:41279 +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.13.27:41279 +Task server running : tcp://10.131.13.44:41279 +Task server running : tcp://10.131.13.28:41279 +Task server running : tcp://10.131.13.38:41279 +Date: 14/05/2021 14:51:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.13.32:41279 +Task server running : tcp://10.131.13.31:41279 +Task server running : tcp://10.131.13.43:41279 +Task server running : tcp://10.131.13.34:41279 +Task server running : tcp://10.131.13.46:41279 +Task server running : tcp://10.131.13.33:41279 +Task server running : tcp://10.131.13.25:41279 +Task server running : tcp://10.131.13.35:41279 +Task server running : tcp://10.131.13.47:41279 +Task server running : tcp://10.131.13.41:41279 +Task server running : tcp://10.131.13.26:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.035163 s ] <<<<< .. + +* mo_num 94 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.033929 s ] <<<<< .. + +* mo_num 94 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000305 s ] [ CPU TIME: 0.035240 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + MO map initialized: 9970345 + +.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041725 s ] [ CPU TIME: 0.451686 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: mo_class ] <<<<< .. + MO map initialized: 9970345 + +.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.057092 s ] [ CPU TIME: 2.403300 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074234 s ] [ CPU TIME: 4.264507 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.032607 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049712 s ] [ CPU TIME: 1.290914 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +* mo_num 94 + + +.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.055438 s ] [ CPU TIME: 2.019424 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.071340 s ] [ CPU TIME: 4.209806 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000308 s ] [ CPU TIME: 0.033614 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089811 s ] [ CPU TIME: 6.241191 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061054 s ] [ CPU TIME: 2.715091 s ] <<<<< .. + +* mo_num 94 +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068085 s ] [ CPU TIME: 3.625497 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.084048 s ] [ CPU TIME: 5.827557 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals + AO map initialized : 12753775 + Providing the AO integrals + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101347 s ] [ CPU TIME: 7.705394 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000270 s ] [ CPU TIME: 0.032188 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000221 s ] [ CPU TIME: 0.032511 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110166 s ] [ CPU TIME: 8.826151 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000433 s ] [ CPU TIME: 0.034807 s ] <<<<< .. + + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.100316 s ] [ CPU TIME: 7.888396 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084781 s ] [ CPU TIME: 5.739146 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000268 s ] [ CPU TIME: 0.033393 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +* mo_num 94 +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102098 s ] [ CPU TIME: 8.116300 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +* mo_num 94 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ WALL TIME: 0.086603 s ] [ CPU TIME: 5.972208 s ] <<<<< .. + +* mo_num 94 +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119710 s ] [ CPU TIME: 10.033346 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000278 s ] [ CPU TIME: 0.034251 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +* mo_num 94 +.. >>>>> [ WALL TIME: 0.103686 s ] [ CPU TIME: 8.318433 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016716 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088198 s ] [ CPU TIME: 6.175052 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121526 s ] [ CPU TIME: 10.261264 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + MO map initialized: 9970345 + +.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123142 s ] [ CPU TIME: 10.469868 s ] <<<<< .. + +* mo_num 94 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016327 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041456 s ] [ CPU TIME: 0.376477 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109261 s ] [ CPU TIME: 8.986783 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016834 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093500 s ] [ CPU TIME: 6.812160 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.128014 s ] [ CPU TIME: 11.043324 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + MO map initialized: 9970345 + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046315 s ] [ CPU TIME: 0.995744 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043092 s ] [ CPU TIME: 0.440098 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016876 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099418 s ] [ CPU TIME: 7.542561 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.115339 s ] [ CPU TIME: 9.735641 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.133339 s ] [ CPU TIME: 11.697695 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050944 s ] [ CPU TIME: 1.584633 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016529 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059238 s ] [ CPU TIME: 2.634635 s ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.125519 s ] [ CPU TIME: 10.977404 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ WALL TIME: 0.054462 s ] [ CPU TIME: 1.884387 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147430 s ] [ CPU TIME: 13.432644 s ] <<<<< .. + + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131054 s ] [ CPU TIME: 11.680773 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.034746 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119526 s ] [ CPU TIME: 10.034832 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000287 s ] [ CPU TIME: 0.032775 s ] <<<<< .. + + MO map initialized: 9970345 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123695 s ] [ CPU TIME: 10.565213 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + MO map initialized: 9970345 +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.017113 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.142754 s ] [ CPU TIME: 13.160485 s ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016342 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159792 s ] [ CPU TIME: 15.002836 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.044063 s ] [ CPU TIME: 0.920914 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.042363 s ] [ CPU TIME: 0.618392 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072498 s ] [ CPU TIME: 4.174886 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054409 s ] [ CPU TIME: 0.945316 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +* mo_num 94 + +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080339 s ] [ CPU TIME: 5.310379 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: mo_class ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016376 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.047189 s ] [ CPU TIME: 1.309671 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.034923 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051404 s ] [ CPU TIME: 1.856118 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080716 s ] [ CPU TIME: 5.222119 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065731 s ] [ CPU TIME: 2.374627 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017078 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143014 s ] [ CPU TIME: 13.011726 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096268 s ] [ CPU TIME: 7.331710 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000381 s ] [ CPU TIME: 0.034993 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017136 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180241 s ] [ CPU TIME: 17.593630 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097917 s ] [ CPU TIME: 7.543934 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067380 s ] [ CPU TIME: 3.885427 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +* mo_num 94 + +.. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077312 s ] [ CPU TIME: 2.502339 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +* mo_num 94 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084100 s ] [ CPU TIME: 4.707240 s ] <<<<< .. + + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016571 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072346 s ] [ CPU TIME: 4.506770 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +* N_int 2 +.. >>>>> [ WALL TIME: 0.104382 s ] [ CPU TIME: 8.219613 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ RES MEM : 0.016541 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077283 s ] [ CPU TIME: 5.143710 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals + +.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113290 s ] [ CPU TIME: 9.450324 s ] <<<<< .. + + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108713 s ] [ CPU TIME: 8.770000 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000296 s ] [ CPU TIME: 0.035669 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110482 s ] [ CPU TIME: 8.993598 s ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016350 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048458 s ] [ CPU TIME: 0.432138 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ RES MEM : 0.016499 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096753 s ] [ CPU TIME: 6.315082 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120798 s ] [ CPU TIME: 10.382872 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016571 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.086349 s ] [ CPU TIME: 6.285875 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090571 s ] [ CPU TIME: 6.825914 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.118556 s ] [ CPU TIME: 9.988781 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092744 s ] [ CPU TIME: 7.102243 s ] <<<<< .. + +* mo_num 94 + + +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000270 s ] [ CPU TIME: 0.035641 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.103757 s ] [ CPU TIME: 7.199100 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.105267 s ] [ CPU TIME: 7.390644 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000297 s ] [ CPU TIME: 0.036617 s ] <<<<< .. + + +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126321 s ] [ CPU TIME: 10.955163 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016571 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +* mo_num 94 +.. >>>>> [ RES MEM : 0.016705 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.095439 s ] [ CPU TIME: 7.440648 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.109917 s ] [ CPU TIME: 7.984117 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ WALL TIME: 0.063027 s ] [ CPU TIME: 2.266915 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108263 s ] [ CPU TIME: 6.432824 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + MO map initialized: 9970345 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000266 s ] [ CPU TIME: 0.034587 s ] <<<<< .. + + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109068 s ] [ CPU TIME: 9.172618 s ] <<<<< .. + + +* mo_num 94 +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058749 s ] [ CPU TIME: 0.785453 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143322 s ] [ CPU TIME: 13.193796 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + + + +* mo_num 94 +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147350 s ] [ CPU TIME: 13.706109 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.051282 s ] [ CPU TIME: 0.919866 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.077624 s ] [ CPU TIME: 4.123008 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.214397 s ] [ CPU TIME: 18.143096 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.218224 s ] [ CPU TIME: 18.635329 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016323 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051161 s ] [ CPU TIME: 0.707398 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. +* mo_num 94 + MO map initialized: 9970345 + +.. >>>>> [ RES MEM : 0.016582 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100200 s ] [ CPU TIME: 6.987610 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048521 s ] [ CPU TIME: 0.924063 s ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016369 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.053508 s ] [ CPU TIME: 0.646761 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.155828 s ] [ CPU TIME: 15.103426 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016861 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016823 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.187962 s ] [ CPU TIME: 18.718943 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.160133 s ] [ CPU TIME: 15.608953 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.170502 s ] [ CPU TIME: 15.627061 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158602 s ] [ CPU TIME: 15.380265 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +* N_int 2 +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.017113 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.260088 s ] [ CPU TIME: 23.953033 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.193993 s ] [ CPU TIME: 19.624084 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.157308 s ] [ CPU TIME: 15.293992 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ RES MEM : 0.016567 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110559 s ] [ CPU TIME: 7.363666 s ] <<<<< .. + +* N_int 2 + +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ WALL TIME: 0.277799 s ] [ CPU TIME: 25.761657 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.245485 s ] [ CPU TIME: 21.678477 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190390 s ] [ CPU TIME: 19.028228 s ] <<<<< .. + + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016773 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158871 s ] [ CPU TIME: 15.490064 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.069876 s ] [ CPU TIME: 3.637308 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.099947 s ] [ CPU TIME: 7.096607 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +* N_int 2 + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161785 s ] [ CPU TIME: 15.787454 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016792 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127171 s ] [ CPU TIME: 10.410510 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.069148 s ] [ CPU TIME: 2.632412 s ] <<<<< .. + +* N_int 2 + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.174861 s ] [ CPU TIME: 16.160641 s ] <<<<< .. + + MO map initialized: 9970345 + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.016567 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263813 s ] [ CPU TIME: 24.427219 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.164736 s ] [ CPU TIME: 16.172997 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.113863 s ] [ CPU TIME: 7.779533 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016792 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ WALL TIME: 0.281187 s ] [ CPU TIME: 26.197215 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.128679 s ] [ CPU TIME: 10.602046 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.248832 s ] [ CPU TIME: 22.107443 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072745 s ] [ CPU TIME: 4.000690 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102882 s ] [ CPU TIME: 7.470345 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016384 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058658 s ] [ CPU TIME: 0.397254 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.164904 s ] [ CPU TIME: 16.184265 s ] <<<<< .. + + + AO map initialized : 12753775 + + Providing the AO integrals +.. >>>>> [ RES MEM : 0.016792 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130425 s ] [ CPU TIME: 10.824458 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.072353 s ] [ CPU TIME: 3.040297 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017162 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195545 s ] [ CPU TIME: 19.674029 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075716 s ] [ CPU TIME: 4.380587 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.108832 s ] [ CPU TIME: 8.227755 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + AO map initialized : 12753775 +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + + Providing the AO integrals + +.. >>>>> [ WALL TIME: 0.182513 s ] [ CPU TIME: 17.085632 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.288026 s ] [ CPU TIME: 27.066711 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016567 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.271481 s ] [ CPU TIME: 25.401907 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +.. >>>>> [ WALL TIME: 0.121467 s ] [ CPU TIME: 8.750138 s ] <<<<< .. + +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255909 s ] [ CPU TIME: 23.009081 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184385 s ] [ CPU TIME: 17.325753 s ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124829 s ] [ CPU TIME: 10.254105 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016598 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016277 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093871 s ] [ CPU TIME: 5.773439 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.153776 s ] [ CPU TIME: 0.801078 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189232 s ] [ CPU TIME: 19.223490 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127027 s ] [ CPU TIME: 10.533443 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191761 s ] [ CPU TIME: 19.545332 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.189586 s ] [ CPU TIME: 19.354498 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130723 s ] [ CPU TIME: 11.003474 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085956 s ] [ CPU TIME: 3.864992 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +* N_int 2 +.. >>>>> [ WALL TIME: 0.100976 s ] [ CPU TIME: 7.583253 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113957 s ] [ CPU TIME: 8.685308 s ] <<<<< .. + +* N_int 2 + + +.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102420 s ] [ CPU TIME: 7.767021 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.311369 s ] [ CPU TIME: 30.031454 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016911 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.279114 s ] [ CPU TIME: 25.957081 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.159185 s ] [ CPU TIME: 14.436679 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017071 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ WALL TIME: 0.206692 s ] [ CPU TIME: 20.152337 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089255 s ] [ CPU TIME: 4.284962 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.195415 s ] [ CPU TIME: 20.053761 s ] <<<<< .. + + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ RES MEM : 0.017109 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197885 s ] [ CPU TIME: 20.316232 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016766 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105601 s ] [ CPU TIME: 8.171720 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164065 s ] [ CPU TIME: 2.108136 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +* N_int 2 + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.197756 s ] [ CPU TIME: 20.352012 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.315559 s ] [ CPU TIME: 30.562657 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196119 s ] [ CPU TIME: 20.164245 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.283908 s ] [ CPU TIME: 26.566362 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117749 s ] [ CPU TIME: 8.798632 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.210835 s ] [ CPU TIME: 22.013050 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016953 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176077 s ] [ CPU TIME: 16.558366 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132114 s ] [ CPU TIME: 10.992330 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119354 s ] [ CPU TIME: 9.004663 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.184460 s ] [ CPU TIME: 4.700894 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016586 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.111683 s ] [ CPU TIME: 7.133690 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.225686 s ] [ CPU TIME: 21.344788 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016804 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125234 s ] [ CPU TIME: 9.752199 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ WALL TIME: 0.139047 s ] [ CPU TIME: 11.873468 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016979 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185105 s ] [ CPU TIME: 17.650391 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016472 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190258 s ] [ CPU TIME: 5.438299 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221366 s ] [ CPU TIME: 23.314467 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals + +.. >>>>> [ RES MEM : 0.016560 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232222 s ] [ CPU TIME: 22.176886 s ] <<<<< .. + + + AO map initialized : 12753775 +.. >>>>> [ RES MEM : 0.016888 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + Providing the AO integrals + +.. >>>>> [ WALL TIME: 0.133424 s ] [ CPU TIME: 11.664195 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.016979 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190055 s ] [ CPU TIME: 18.277685 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.132795 s ] [ CPU TIME: 10.673468 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.260896 s ] [ CPU TIME: 24.186666 s ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016876 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.224617 s ] [ CPU TIME: 23.728415 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016720 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226963 s ] [ CPU TIME: 24.019903 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.120823 s ] [ CPU TIME: 8.286213 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.147758 s ] [ CPU TIME: 12.974151 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.032080 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.178540 s ] [ CPU TIME: 15.991333 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.167170 s ] [ CPU TIME: 15.596777 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016720 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122497 s ] [ CPU TIME: 8.499205 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.149362 s ] [ CPU TIME: 13.178249 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.180299 s ] [ CPU TIME: 16.215015 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.264358 s ] [ CPU TIME: 24.630562 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019386 GB ] [ VIRT MEM : 8.754082 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.259384 s ] [ CPU TIME: 23.850465 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016930 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016800 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. +.. >>>>> [ RES MEM : 0.016720 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138627 s ] [ CPU TIME: 12.304324 s ] <<<<< .. + + +.. >>>>> [ WALL TIME: 0.123880 s ] [ CPU TIME: 8.675336 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.150750 s ] [ CPU TIME: 13.354945 s ] <<<<< .. + + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ RES MEM : 0.017159 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.195376 s ] [ CPU TIME: 18.948879 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.197216 s ] [ CPU TIME: 6.315866 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ WALL TIME: 0.238424 s ] [ CPU TIME: 22.958424 s ] <<<<< .. + + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. +.. >>>>> [ RES MEM : 0.016781 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181762 s ] [ CPU TIME: 16.401132 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +* mo_num 94 + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.269822 s ] [ CPU TIME: 24.891134 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.243058 s ] [ CPU TIME: 26.040722 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.139300 s ] [ CPU TIME: 10.598908 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.212320 s ] [ CPU TIME: 8.234488 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.156190 s ] [ CPU TIME: 14.471713 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189290 s ] [ CPU TIME: 18.385558 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016682 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.217817 s ] [ CPU TIME: 8.933043 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.285796 s ] [ CPU TIME: 27.354142 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.161088 s ] [ CPU TIME: 15.093967 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.282171 s ] [ CPU TIME: 26.462463 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.253264 s ] [ CPU TIME: 27.360014 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.149427 s ] [ CPU TIME: 11.867002 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162625 s ] [ CPU TIME: 14.441568 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.206515 s ] [ CPU TIME: 19.509225 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.257022 s ] [ CPU TIME: 27.759445 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ RES MEM : 0.017136 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.168346 s ] [ CPU TIME: 16.008971 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289393 s ] [ CPU TIME: 27.380572 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019547 GB ] [ VIRT MEM : 8.750301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.273062 s ] [ CPU TIME: 24.525636 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019775 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.276927 s ] [ CPU TIME: 24.869322 s ] <<<<< .. + + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052072 s ] [ CPU TIME: 0.773416 s ] <<<<< .. + + + + +.. >>>>> [ RES MEM : 0.016796 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254592 s ] [ CPU TIME: 13.564005 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.287777 s ] [ CPU TIME: 31.666522 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.226595 s ] [ CPU TIME: 23.062376 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: mo_class ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304185 s ] [ CPU TIME: 31.310464 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.298195 s ] [ CPU TIME: 28.712921 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.302351 s ] [ CPU TIME: 29.246721 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.239404 s ] [ CPU TIME: 24.688629 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.310007 s ] [ CPU TIME: 32.050500 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016838 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.223166 s ] [ CPU TIME: 22.508420 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337383 s ] [ CPU TIME: 33.906971 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019634 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.273725 s ] [ CPU TIME: 24.459202 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.338558 s ] [ CPU TIME: 33.625268 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329135 s ] [ CPU TIME: 31.501494 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.319081 s ] [ CPU TIME: 31.369783 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.282482 s ] [ CPU TIME: 25.575928 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016533 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.093434 s ] [ CPU TIME: 6.026894 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355729 s ] [ CPU TIME: 36.237596 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016533 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098772 s ] [ CPU TIME: 6.707081 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.235524 s ] [ CPU TIME: 20.804592 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.295637 s ] [ CPU TIME: 27.246964 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.332341 s ] [ CPU TIME: 33.056482 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.239334 s ] [ CPU TIME: 21.291005 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ WALL TIME: 0.224605 s ] [ CPU TIME: 21.359098 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016983 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.228335 s ] [ CPU TIME: 21.832323 s ] <<<<< .. + + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.346896 s ] [ CPU TIME: 33.758456 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.336387 s ] [ CPU TIME: 33.162331 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247543 s ] [ CPU TIME: 22.336648 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.341208 s ] [ CPU TIME: 33.779313 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ WALL TIME: 0.312649 s ] [ CPU TIME: 29.408438 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.349322 s ] [ CPU TIME: 35.213811 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019817 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.363883 s ] [ CPU TIME: 35.915940 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.263295 s ] [ CPU TIME: 24.336488 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.356324 s ] [ CPU TIME: 35.700597 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.336581 s ] [ CPU TIME: 32.448527 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.288550 s ] [ CPU TIME: 27.546024 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.377942 s ] [ CPU TIME: 38.446915 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.384691 s ] [ CPU TIME: 39.303148 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.016987 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.349672 s ] [ CPU TIME: 38.145958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016987 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.352912 s ] [ CPU TIME: 38.561619 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ WALL TIME: 0.397376 s ] [ CPU TIME: 43.731145 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016533 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.222317 s ] [ CPU TIME: 22.398442 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016838 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. +.. >>>>> [ WALL TIME: 0.513534 s ] [ CPU TIME: 46.431322 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.477370 s ] [ CPU TIME: 53.166140 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.571232 s ] [ CPU TIME: 61.161554 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.632506 s ] [ CPU TIME: 61.599917 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.640483 s ] [ CPU TIME: 64.912852 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017162 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.532733 s ] [ CPU TIME: 51.545228 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017166 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.553756 s ] [ CPU TIME: 47.145571 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.016964 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.657482 s ] [ CPU TIME: 57.487113 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.479360 s ] [ CPU TIME: 55.036459 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016964 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.659943 s ] [ CPU TIME: 57.797098 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.489780 s ] [ CPU TIME: 56.362849 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.491858 s ] [ CPU TIME: 56.626782 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.658738 s ] [ CPU TIME: 67.921767 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.720728 s ] [ CPU TIME: 68.593937 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.662673 s ] [ CPU TIME: 68.426490 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.724365 s ] [ CPU TIME: 69.060026 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.681292 s ] [ CPU TIME: 79.022278 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.656190 s ] [ CPU TIME: 62.238728 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.669785 s ] [ CPU TIME: 58.050360 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.683529 s ] [ CPU TIME: 79.307446 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.771627 s ] [ CPU TIME: 72.100859 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.732536 s ] [ CPU TIME: 48.223273 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.659883 s ] [ CPU TIME: 62.714058 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016869 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.017086 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.540697 s ] [ CPU TIME: 62.796760 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.688873 s ] [ CPU TIME: 79.978643 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.016865 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.675458 s ] [ CPU TIME: 58.776358 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.735407 s ] [ CPU TIME: 48.588884 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.778076 s ] [ CPU TIME: 72.870683 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.017143 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.721479 s ] [ CPU TIME: 65.608801 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.664543 s ] [ CPU TIME: 63.306655 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.679367 s ] [ CPU TIME: 59.273695 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.668972 s ] [ CPU TIME: 63.869854 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017048 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.742145 s ] [ CPU TIME: 49.437336 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016911 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.549307 s ] [ CPU TIME: 63.867535 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.675400 s ] [ CPU TIME: 64.686940 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.782624 s ] [ CPU TIME: 76.459388 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.556225 s ] [ CPU TIME: 64.691159 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.691463 s ] [ CPU TIME: 60.810567 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016937 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.558325 s ] [ CPU TIME: 64.958773 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.787519 s ] [ CPU TIME: 77.081722 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.799813 s ] [ CPU TIME: 75.636002 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.610986 s ] [ CPU TIME: 71.638320 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.758129 GB ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. +.. >>>>> [ WALL TIME: 0.745558 s ] [ CPU TIME: 67.681442 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019619 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.790549 s ] [ CPU TIME: 70.412413 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.752136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.760798 s ] [ CPU TIME: 84.933780 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019619 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.794478 s ] [ CPU TIME: 70.915100 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.782555 s ] [ CPU TIME: 83.649931 s ] <<<<< .. + + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.765355 s ] [ CPU TIME: 85.366959 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.889947 s ] [ CPU TIME: 90.089051 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +.. >>>>> [ WALL TIME: 0.897812 s ] [ CPU TIME: 88.075554 s ] <<<<< .. + +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.858599 s ] [ CPU TIME: 59.495966 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.843877 s ] [ CPU TIME: 77.187442 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.813941 s ] [ CPU TIME: 91.538435 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.833205 s ] [ CPU TIME: 90.083893 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.862084 s ] [ CPU TIME: 59.944096 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 0.848336 s ] [ CPU TIME: 77.755954 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.818482 s ] [ CPU TIME: 92.114963 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.837517 s ] [ CPU TIME: 90.632856 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.866224 s ] [ CPU TIME: 60.470232 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.821938 s ] [ CPU TIME: 92.554866 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +.. >>>>> [ WALL TIME: 0.852098 s ] [ CPU TIME: 78.234949 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.870075 s ] [ CPU TIME: 60.960442 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019794 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.873459 s ] [ CPU TIME: 61.391545 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.683434 s ] [ CPU TIME: 76.286068 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.691150 s ] [ CPU TIME: 77.195906 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.983429 s ] [ CPU TIME: 94.890405 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.991398 s ] [ CPU TIME: 95.906811 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.768664 s ] [ CPU TIME: 87.044154 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.004253 s ] [ CPU TIME: 97.539944 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.774822 s ] [ CPU TIME: 87.826718 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.015725 s ] [ CPU TIME: 98.997983 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.781108 s ] [ CPU TIME: 88.625818 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.217516 s ] [ CPU TIME: 124.625867 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 283.171392000000 s + wall time : 2.52008795738220 s ( x 112.365678019489 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.124233 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.608455 s ] [ CPU TIME: 289.577330 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 287.758863000000 s + wall time : 2.53307914733887 s ( x 113.600423145998 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122829 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.646926 s ] [ CPU TIME: 296.727652 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 290.993977000000 s + wall time : 2.58972811698914 s ( x 112.364682257964 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123276 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.660639 s ] [ CPU TIME: 294.661353 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ RES MEM : 0.746246 GB ] [ VIRT MEM : 11.634098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.756874 s ] [ CPU TIME: 300.084160 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 298.371516000000 s + wall time : 2.64765810966492 s ( x 112.692614998453 ) + + AO -> MO integrals transformation + --------------------------------- + + +.. >>>>> [ RES MEM : 0.746407 GB ] [ VIRT MEM : 11.525970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.774049 s ] [ CPU TIME: 295.663121 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.746246 GB ] [ VIRT MEM : 11.634098 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.746407 GB ] [ VIRT MEM : 11.525970 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 2.760037 s ] [ CPU TIME: 300.491653 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 2.775918 s ] [ CPU TIME: 295.905151 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122730 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.709896 s ] [ CPU TIME: 301.051520 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.743614 GB ] [ VIRT MEM : 11.115837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.797074 s ] [ CPU TIME: 302.889257 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.743614 GB ] [ VIRT MEM : 11.115837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.799541 s ] [ CPU TIME: 303.204784 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 288.743670000000 s + wall time : 2.51651501655579 s ( x 114.739498115607 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 297.327171000000 s + wall time : 2.63415312767029 s ( x 112.873913014679 ) + + AO -> MO integrals transformation + --------------------------------- + + +.. >>>>> [ RES MEM : 0.123714 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.595082 s ] [ CPU TIME: 293.166965 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 288.508343000000 s + wall time : 2.55278801918030 s ( x 113.016960606326 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ RES MEM : 0.122131 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.717972 s ] [ CPU TIME: 302.590581 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 294.712691000000 s + wall time : 2.61427092552185 s ( x 112.732268152801 ) + + AO -> MO integrals transformation + --------------------------------- + + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ RES MEM : 0.122791 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.656075 s ] [ CPU TIME: 295.541740 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + cpu time : 295.058284000000 s + wall time : 2.60634398460388 s ( x 113.207729195747 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123764 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.694362 s ] [ CPU TIME: 299.899929 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.123032 GB ] [ VIRT MEM : 8.899178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.705612 s ] [ CPU TIME: 301.417049 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.743736 GB ] [ VIRT MEM : 11.633118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.774338 s ] [ CPU TIME: 306.815374 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.743736 GB ] [ VIRT MEM : 11.633118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.779125 s ] [ CPU TIME: 307.427975 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 298.336020000000 s + wall time : 2.64978313446045 s ( x 112.588844015247 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122719 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.758795 s ] [ CPU TIME: 305.819804 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ RES MEM : 0.745293 GB ] [ VIRT MEM : 11.633118 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ WALL TIME: 2.777346 s ] [ CPU TIME: 307.711497 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.745907 GB ] [ VIRT MEM : 11.635078 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.747047 GB ] [ VIRT MEM : 11.636059 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ WALL TIME: 2.788499 s ] [ CPU TIME: 309.375544 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 2.685185 s ] [ CPU TIME: 302.407836 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.743092 GB ] [ VIRT MEM : 11.382694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.806528 s ] [ CPU TIME: 311.238771 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.744335 GB ] [ VIRT MEM : 11.345585 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.745293 GB ] [ VIRT MEM : 11.633118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.779297 s ] [ CPU TIME: 307.962861 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 2.742608 s ] [ CPU TIME: 302.970474 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745907 GB ] [ VIRT MEM : 11.635078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.790280 s ] [ CPU TIME: 309.605102 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.743092 GB ] [ VIRT MEM : 11.382694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.808507 s ] [ CPU TIME: 311.493103 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.744335 GB ] [ VIRT MEM : 11.345585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.744535 s ] [ CPU TIME: 303.219147 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.747047 GB ] [ VIRT MEM : 11.636059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.690033 s ] [ CPU TIME: 303.027297 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core + Sorting the map +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745869 GB ] [ VIRT MEM : 11.107121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.975179 s ] [ CPU TIME: 328.216946 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.745869 GB ] [ VIRT MEM : 11.107121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.976954 s ] [ CPU TIME: 328.445982 s ] <<<<< .. + + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 326.708978000000 s + wall time : 2.95052409172058 s ( x 110.729134161884 ) + + AO -> MO integrals transformation + --------------------------------- + + Sorting the map +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117588 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.065460 s ] [ CPU TIME: 333.887085 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 328.933508000000 s + wall time : 3.02891206741333 s ( x 108.597906006861 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117325 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.125455 s ] [ CPU TIME: 334.749540 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 346.626424000000 s + wall time : 3.05838584899902 s ( x 113.336394135307 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.116989 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.170282 s ] [ CPU TIME: 354.897738 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 346.595589000000 s + wall time : 3.01450514793396 s ( x 114.975948618812 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117973 GB ] [ VIRT MEM : 8.897217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.156932 s ] [ CPU TIME: 358.919195 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 321.214890000000 s + wall time : 3.02581906318665 s ( x 106.157996658833 ) + + AO -> MO integrals transformation + --------------------------------- + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 335.015198000000 s + wall time : 3.08374404907227 s ( x 108.639106446201 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117016 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.208235 s ] [ CPU TIME: 343.807479 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 343.124266000000 s + wall time : 3.11823105812073 s ( x 110.038114432351 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117168 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.286360 s ] [ CPU TIME: 359.353710 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117123 GB ] [ VIRT MEM : 8.899178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.273296 s ] [ CPU TIME: 326.697995 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 330.464306000000 s + wall time : 2.90615606307983 s ( x 113.711823737981 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.116631 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.132875 s ] [ CPU TIME: 353.087283 s ] <<<<< .. + + Sorting the map + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739799 GB ] [ VIRT MEM : 11.085125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.319319 s ] [ CPU TIME: 350.840581 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739799 GB ] [ VIRT MEM : 11.085125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.320890 s ] [ CPU TIME: 351.044662 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740131 GB ] [ VIRT MEM : 11.063633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.470494 s ] [ CPU TIME: 373.714617 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.741409 GB ] [ VIRT MEM : 11.408096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.439246 s ] [ CPU TIME: 354.473427 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.740131 GB ] [ VIRT MEM : 11.063633 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.741409 GB ] [ VIRT MEM : 11.408096 GB ] <<<<< .. + Read mo_coef +.. >>>>> [ WALL TIME: 3.476127 s ] [ CPU TIME: 374.436147 s ] <<<<< .. + + Buffers : 29.37022 MB / core +.. >>>>> [ WALL TIME: 3.444477 s ] [ CPU TIME: 355.142038 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. +.. >>>>> [ RES MEM : 0.739658 GB ] [ VIRT MEM : 11.068134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.498918 s ] [ CPU TIME: 379.061311 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.738873 GB ] [ VIRT MEM : 11.619793 GB ] <<<<< .. +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. +.. >>>>> [ WALL TIME: 3.545991 s ] [ CPU TIME: 347.423066 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739658 GB ] [ VIRT MEM : 11.068134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.500957 s ] [ CPU TIME: 379.323981 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.738873 GB ] [ VIRT MEM : 11.619793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.547631 s ] [ CPU TIME: 347.636952 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739841 GB ] [ VIRT MEM : 11.077297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.533100 s ] [ CPU TIME: 363.846585 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739841 GB ] [ VIRT MEM : 11.077297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.534798 s ] [ CPU TIME: 364.066311 s ] <<<<< .. + + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 368.522408000000 s + wall time : 3.37097406387329 s ( x 109.322231799245 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.116631 GB ] [ VIRT MEM : 8.898197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.605786 s ] [ CPU TIME: 390.741952 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.741077 GB ] [ VIRT MEM : 11.612606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.599600 s ] [ CPU TIME: 380.258533 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.741077 GB ] [ VIRT MEM : 11.612606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.601612 s ] [ CPU TIME: 380.517586 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740475 GB ] [ VIRT MEM : 11.354115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.405804 s ] [ CPU TIME: 364.251535 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740475 GB ] [ VIRT MEM : 11.354115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.408130 s ] [ CPU TIME: 364.550552 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739616 GB ] [ VIRT MEM : 11.085125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.913972 s ] [ CPU TIME: 418.444141 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739616 GB ] [ VIRT MEM : 11.085125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.916790 s ] [ CPU TIME: 418.806139 s ] <<<<< .. + + 5.000000 % in 2.04355907440186 s 88.0919227600098 MB + 7.000000 % in 2.14950180053711 s 68.7532958984375 MB + 11.00000 % in 2.16526389122009 s 49.1189155578613 MB + 6.000000 % in 2.40618491172791 s 94.8653945922852 MB + 16.00000 % in 2.32981920242310 s 92.7544364929199 MB + 10.00000 % in 2.44493603706360 s 91.5069732666016 MB + 15.00000 % in 2.39169788360596 s 93.8485298156738 MB + 25.00000 % in 2.50087809562683 s 95.4095039367676 MB + 17.00000 % in 2.49332594871521 s 95.5640182495117 MB + Molecular integrals provided: + Size of MO map 92.0622024536133 MB + Number of MO integrals: 5169196 + cpu time : 254.840710000000 s + wall time : 2.58136606216431 s ( x 98.7231968899184 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.296052 s ] [ CPU TIME: 556.830712 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.303175 s ] [ CPU TIME: 557.735167 s ] <<<<< .. + + 1.000000 % in 2.42068982124329 s 91.5178451538086 MB +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.399403 s ] [ CPU TIME: 569.958279 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.403152 s ] [ CPU TIME: 570.433749 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.548218 GB ] [ VIRT MEM : 9.439110 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.410302 s ] [ CPU TIME: 571.342168 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41943040 + Molecular integrals provided: + Size of MO map 91.8169174194336 MB + Number of MO integrals: 5172269 + cpu time : 280.325545000000 s + wall time : 2.97670793533325 s ( x 94.1730096098987 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.528893 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.601521 s ] [ CPU TIME: 571.982762 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.860844 GB ] [ VIRT MEM : 9.782864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.535552 s ] [ CPU TIME: 580.375392 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.860844 GB ] [ VIRT MEM : 9.782864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.537290 s ] [ CPU TIME: 580.375752 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.528893 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.605429 s ] [ CPU TIME: 572.479888 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.528893 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.608644 s ] [ CPU TIME: 572.887430 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.528893 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.610118 s ] [ CPU TIME: 573.075541 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.529091 GB ] [ VIRT MEM : 9.417580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.611833 s ] [ CPU TIME: 573.293935 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41943040 + Molecular integrals provided: + Size of MO map 95.6432304382324 MB + Number of MO integrals: 5160510 + cpu time : 277.641007000000 s + wall time : 2.96566295623779 s ( x 93.6185301893551 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.630689 s ] [ CPU TIME: 573.165472 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.637686 s ] [ CPU TIME: 574.054610 s ] <<<<< .. + + Molecular integrals provided: + Size of MO map 96.1956748962402 MB + Number of MO integrals: 5169746 + cpu time : 284.808523000000 s + wall time : 3.07664299011230 s ( x 92.5711965656450 ) + Molecular integrals provided: + Size of MO map 95.4639205932617 MB + Number of MO integrals: 5170867 + cpu time : 280.571327000000 s + wall time : 2.92222905158997 s ( x 96.0127772487044 ) +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + Molecular integrals provided: + Size of MO map 94.8122940063477 MB + Number of MO integrals: 5175710 + cpu time : 280.909986000000 s + wall time : 2.92764782905579 s ( x 95.9507435327691 ) + 15.00000 % in 2.28782606124878 s 87.7093086242676 MB + +.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.718130 s ] [ CPU TIME: 584.271083 s ] <<<<< .. + + 7.000000 % in 2.11337208747864 s 52.9969558715820 MB +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.719910 s ] [ CPU TIME: 584.497970 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545261 GB ] [ VIRT MEM : 9.431278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.723186 s ] [ CPU TIME: 584.914413 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41943040 + Molecular integrals provided: + Size of MO map 93.1430587768555 MB + Number of MO integrals: 5166814 + cpu time : 283.948670000000 s + wall time : 2.97776293754578 s ( x 95.3563718655273 ) + Molecular integrals provided: + Size of MO map 95.8147583007812 MB + Number of MO integrals: 5165085 + cpu time : 285.708939000000 s + wall time : 2.98067784309387 s ( x 95.8536796125008 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.687572 s ] [ CPU TIME: 589.494647 s ] <<<<< .. + + 22.00000 % in 2.16148209571838 s 52.4855194091797 MB + Molecular integrals provided: + Size of MO map 96.0275230407715 MB + Number of MO integrals: 5169638 + cpu time : 284.186258000000 s + wall time : 3.02342200279236 s ( x 93.9949030395137 ) + +.. >>>>> [ RES MEM : 0.841511 GB ] [ VIRT MEM : 9.761333 GB ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ WALL TIME: 5.816621 s ] [ CPU TIME: 593.910449 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.553368 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ WALL TIME: 5.834657 s ] [ CPU TIME: 595.995801 s ] <<<<< .. + + +.. >>>>> [ WALL TIME: 5.718818 s ] [ CPU TIME: 593.756126 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.841511 GB ] [ VIRT MEM : 9.761333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.818087 s ] [ CPU TIME: 593.910804 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ RES MEM : 0.551376 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.626169 s ] [ CPU TIME: 578.634298 s ] <<<<< .. + + +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.747636 s ] [ CPU TIME: 594.847119 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.730450 s ] [ CPU TIME: 594.941145 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.683927 s ] [ CPU TIME: 586.186573 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551376 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.629626 s ] [ CPU TIME: 579.075533 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.838671 s ] [ CPU TIME: 596.504483 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.553368 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ WALL TIME: 5.723032 s ] [ CPU TIME: 594.292289 s ] <<<<< .. + + +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.751400 s ] [ CPU TIME: 595.326108 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.734570 s ] [ CPU TIME: 595.463753 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.687803 s ] [ CPU TIME: 586.680791 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.736488 s ] [ CPU TIME: 595.708428 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551376 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.633336 s ] [ CPU TIME: 579.545522 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< .. +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ RES MEM : 0.553368 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.842970 s ] [ CPU TIME: 597.052336 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.727198 s ] [ CPU TIME: 594.821207 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.755108 s ] [ CPU TIME: 595.796487 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.526669 GB ] [ VIRT MEM : 9.413666 GB ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ WALL TIME: 5.738105 s ] [ CPU TIME: 595.914387 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ RES MEM : 0.551376 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ WALL TIME: 5.634915 s ] [ CPU TIME: 579.748328 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.691452 s ] [ CPU TIME: 587.145198 s ] <<<<< .. + + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< .. +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + + +.. >>>>> [ WALL TIME: 5.756689 s ] [ CPU TIME: 595.997132 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.553368 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.729013 s ] [ CPU TIME: 595.052017 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.844882 s ] [ CPU TIME: 597.295655 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 + + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ RES MEM : 0.551582 GB ] [ VIRT MEM : 9.435200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.636585 s ] [ CPU TIME: 579.961031 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< .. +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ WALL TIME: 5.693051 s ] [ CPU TIME: 587.346952 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +* Dimension of the psi arrays 41943040 +.. >>>>> [ RES MEM : 0.544430 GB ] [ VIRT MEM : 9.427364 GB ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ WALL TIME: 5.758363 s ] [ CPU TIME: 596.211069 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.553478 GB ] [ VIRT MEM : 9.443031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.730674 s ] [ CPU TIME: 595.263629 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.542351 GB ] [ VIRT MEM : 9.429352 GB ] <<<<< .. + * mo_label Natural +.. >>>>> [ WALL TIME: 5.846904 s ] [ CPU TIME: 597.553228 s ] <<<<< .. + +* Number of determinants 1 + +.. >>>>> [ RES MEM : 0.547249 GB ] [ VIRT MEM : 9.445972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.694823 s ] [ CPU TIME: 587.574002 s ] <<<<< .. + + * mo_label Natural + * mo_label Natural +* Number of determinants 1 +* Number of determinants 1 +* Dimension of the psi arrays 41943040 + * mo_label Natural +* Number of determinants 1 + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41943040 +* Dimension of the psi arrays 41943040 +* Dimension of the psi arrays 41943040 +* Dimension of the psi arrays 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.857887 GB ] [ VIRT MEM : 9.775032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.820348 s ] [ CPU TIME: 595.628532 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.857887 GB ] [ VIRT MEM : 9.775032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.821935 s ] [ CPU TIME: 595.628890 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.839283 GB ] [ VIRT MEM : 9.757420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.831846 s ] [ CPU TIME: 606.815546 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.859867 GB ] [ VIRT MEM : 9.789726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.785898 s ] [ CPU TIME: 599.220058 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.839283 GB ] [ VIRT MEM : 9.757420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.834368 s ] [ CPU TIME: 606.815902 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.859867 GB ] [ VIRT MEM : 9.789726 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.854992 GB ] [ VIRT MEM : 9.773106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.788029 s ] [ CPU TIME: 599.491815 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.940597 s ] [ CPU TIME: 605.976286 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.863998 GB ] [ VIRT MEM : 9.778954 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.732171 s ] [ CPU TIME: 592.185809 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.865891 GB ] [ VIRT MEM : 9.786785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.825407 s ] [ CPU TIME: 604.354688 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.863998 GB ] [ VIRT MEM : 9.778954 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 5.733925 s ] [ CPU TIME: 592.413029 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.857048 GB ] [ VIRT MEM : 9.771118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.855088 s ] [ CPU TIME: 608.581246 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.865891 GB ] [ VIRT MEM : 9.786785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.827949 s ] [ CPU TIME: 604.355038 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.857048 GB ] [ VIRT MEM : 9.771118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.856647 s ] [ CPU TIME: 608.783693 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.854992 GB ] [ VIRT MEM : 9.773106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.947953 s ] [ CPU TIME: 605.976656 s ] <<<<< .. + + Molecular integrals provided: + Size of MO map 92.8188285827637 MB + Number of MO integrals: 5159334 + cpu time : 295.239515000000 s + wall time : 3.09370303153992 s ( x 95.4324031718849 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.853433 s ] [ CPU TIME: 602.847613 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.863679 s ] [ CPU TIME: 604.149569 s ] <<<<< .. + + 18.00000 % in 2.47264099121094 s 94.3903884887695 MB + 24.00000 % in 2.47339510917664 s 94.4438323974609 MB +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.893158 s ] [ CPU TIME: 607.894482 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.895017 s ] [ CPU TIME: 608.131196 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.554638 GB ] [ VIRT MEM : 9.439144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.900157 s ] [ CPU TIME: 608.784723 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41943040 + 18.00000 % in 2.40625000000000 s 91.5459022521973 MB + 13.00000 % in 2.40133309364319 s 95.5980072021484 MB + 6.000000 % in 2.42763900756836 s 95.4831085205078 MB +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.867256 GB ] [ VIRT MEM : 9.782898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.997896 s ] [ CPU TIME: 621.276146 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.867256 GB ] [ VIRT MEM : 9.782898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.999333 s ] [ CPU TIME: 621.464900 s ] <<<<< .. + + 6.000000 % in 2.23004102706909 s 94.7251853942871 MB +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.110874 GB ] [ VIRT MEM : 11.157867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.248310 s ] [ CPU TIME: 581.085001 s ] <<<<< .. + + Molecular integrals provided: + Size of MO map 95.3403625488281 MB + Number of MO integrals: 5171628 + cpu time : 291.677516000000 s + wall time : 3.08507704734802 s ( x 94.5446455707582 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.258114 s ] [ CPU TIME: 647.261737 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.265021 s ] [ CPU TIME: 648.139437 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + Molecular integrals provided: + Size of MO map 96.0650405883789 MB + Number of MO integrals: 5170865 + cpu time : 293.546516000000 s + wall time : 3.17615413665771 s ( x 92.4219994905224 ) + +.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.284414 s ] [ CPU TIME: 650.600642 s ] <<<<< .. + + Molecular integrals provided: + Size of MO map 92.4500617980957 MB + Number of MO integrals: 5175566 + cpu time : 293.438622000000 s + wall time : 3.09896588325500 s ( x 94.6892069982346 ) + Molecular integrals provided: + Size of MO map 96.0589179992676 MB + Number of MO integrals: 5166416 + cpu time : 293.328020000000 s + wall time : 3.12800693511963 s ( x 93.7747345463548 ) + Molecular integrals provided: + Size of MO map 96.2269554138184 MB + Number of MO integrals: 5167586 + cpu time : 287.008298000000 s + wall time : 3.08034777641296 s ( x 93.1739916504553 ) + Molecular integrals provided: + Size of MO map 96.1505088806152 MB + Number of MO integrals: 5169903 + cpu time : 294.917241000000 s + wall time : 3.17861700057983 s ( x 92.7816219903820 ) +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.357960 s ] [ CPU TIME: 659.945239 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.313442 s ] [ CPU TIME: 636.916643 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.422646 s ] [ CPU TIME: 653.821880 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.329675 s ] [ CPU TIME: 633.198661 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< .. +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ WALL TIME: 6.374078 s ] [ CPU TIME: 646.069588 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.545719 GB ] [ VIRT MEM : 9.428368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.362547 s ] [ CPU TIME: 660.528565 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ IO READ: n_states ] <<<<< .. + * mo_label Natural +* Number of determinants 1 + +.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.321214 s ] [ CPU TIME: 637.902720 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.572174 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.427903 s ] [ CPU TIME: 654.490173 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ WALL TIME: 6.348692 s ] [ CPU TIME: 660.344619 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.380107 s ] [ CPU TIME: 646.834079 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.339486 s ] [ CPU TIME: 634.450186 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ IO READ: n_states ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.328227 s ] [ CPU TIME: 638.793790 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.572262 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.355216 s ] [ CPU TIME: 661.174505 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ WALL TIME: 6.385856 s ] [ CPU TIME: 647.565556 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ RES MEM : 2.091537 GB ] [ VIRT MEM : 11.136337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.536116 s ] [ CPU TIME: 594.626659 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.329972 s ] [ CPU TIME: 639.017684 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.436131 s ] [ CPU TIME: 655.535591 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.343195 s ] [ CPU TIME: 634.920760 s ] <<<<< .. + + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< .. +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ WALL TIME: 6.387602 s ] [ CPU TIME: 647.789153 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< .. +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ WALL TIME: 6.437505 s ] [ CPU TIME: 655.710833 s ] <<<<< .. + + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ WALL TIME: 6.344541 s ] [ CPU TIME: 635.091154 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.553055 GB ] [ VIRT MEM : 9.444988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.331694 s ] [ CPU TIME: 639.236508 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.527496 GB ] [ VIRT MEM : 9.415627 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.572262 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.389435 s ] [ CPU TIME: 648.021244 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.359459 s ] [ CPU TIME: 661.713968 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.548077 GB ] [ VIRT MEM : 9.431286 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.534634 GB ] [ VIRT MEM : 9.404865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.346184 s ] [ CPU TIME: 635.300374 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ WALL TIME: 6.439290 s ] [ CPU TIME: 655.935114 s ] <<<<< .. + +* Number of determinants 1 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + * mo_label Natural +* Number of determinants 1 + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ RES MEM : 0.572262 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< .. +* Dimension of the psi arrays 41943040 +.. >>>>> [ WALL TIME: 6.361224 s ] [ CPU TIME: 661.938236 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41943040 +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +* Dimension of the psi arrays 41943040 +* Dimension of the psi arrays 41943040 + +.. >>>>> [ RES MEM : 0.572262 GB ] [ VIRT MEM : 9.452831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.363220 s ] [ CPU TIME: 662.192504 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41943040 + Molecular integrals provided: + Size of MO map 92.8120765686035 MB + Number of MO integrals: 5175973 + cpu time : 293.915422000000 s + wall time : 3.20208692550659 s ( x 91.7887080637265 ) + Molecular integrals provided: + Size of MO map 95.8295783996582 MB + Number of MO integrals: 5166714 + cpu time : 284.123158000000 s + wall time : 3.10049009323120 s ( x 91.6381441180155 ) +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.550854 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.243754 s ] [ CPU TIME: 638.890151 s ] <<<<< .. + +.. >>>>> [ RES MEM : 0.532967 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.438079 s ] [ CPU TIME: 623.087536 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551075 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.256512 s ] [ CPU TIME: 640.510161 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.533195 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.456273 s ] [ CPU TIME: 625.396729 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. +.. >>>>> [ RES MEM : 2.107910 GB ] [ VIRT MEM : 11.150036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.587758 s ] [ CPU TIME: 596.391130 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 0.551075 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.533195 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.276320 s ] [ CPU TIME: 643.028072 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.470603 s ] [ CPU TIME: 627.219740 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.533195 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.476332 s ] [ CPU TIME: 627.947328 s ] <<<<< .. + + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ RES MEM : 0.551075 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.282965 s ] [ CPU TIME: 643.872471 s ] <<<<< .. + + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. +.. >>>>> [ RES MEM : 0.533195 GB ] [ VIRT MEM : 9.418560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.478118 s ] [ CPU TIME: 628.174884 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.551075 GB ] [ VIRT MEM : 9.441078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.285031 s ] [ CPU TIME: 644.135569 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 + Molecular integrals provided: + Size of MO map 95.4569969177246 MB + Number of MO integrals: 5162984 + cpu time : 279.744788000000 s + wall time : 2.91744685173035 s ( x 95.8868497755435 ) + * mo_label Natural +* Dimension of the psi arrays 41943040 +* Number of determinants 1 +* Dimension of the psi arrays 41943040 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 0.567020 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.525794 s ] [ CPU TIME: 671.092372 s ] <<<<< .. + +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.567093 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.529685 s ] [ CPU TIME: 671.586354 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.105015 GB ] [ VIRT MEM : 11.148109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.664238 s ] [ CPU TIME: 606.684629 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.089306 GB ] [ VIRT MEM : 11.132423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.560389 s ] [ CPU TIME: 607.524363 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.107071 GB ] [ VIRT MEM : 11.146122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.578554 s ] [ CPU TIME: 612.908060 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.884636 GB ] [ VIRT MEM : 9.796585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.473099 s ] [ CPU TIME: 676.228162 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 2.109890 GB ] [ VIRT MEM : 11.164730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.518093 s ] [ CPU TIME: 604.673381 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.114021 GB ] [ VIRT MEM : 11.153957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.461978 s ] [ CPU TIME: 601.385418 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.860706 GB ] [ VIRT MEM : 9.775040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.461192 s ] [ CPU TIME: 649.989260 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.865643 GB ] [ VIRT MEM : 9.788742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.448466 s ] [ CPU TIME: 651.921425 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.865643 GB ] [ VIRT MEM : 9.788742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.449752 s ] [ CPU TIME: 651.921776 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.115913 GB ] [ VIRT MEM : 11.161789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.558141 s ] [ CPU TIME: 605.082940 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.860706 GB ] [ VIRT MEM : 9.775040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.466494 s ] [ CPU TIME: 650.667346 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.884876 GB ] [ VIRT MEM : 9.796585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.481251 s ] [ CPU TIME: 676.342605 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.567093 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.570689 s ] [ CPU TIME: 676.795998 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +.. >>>>> [ IO READ: read_wf ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.840126 GB ] [ VIRT MEM : 9.759380 GB ] <<<<< .. +.. >>>>> [ RES MEM : 0.567093 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.518413 s ] [ CPU TIME: 661.130994 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 6.575576 s ] [ CPU TIME: 677.416711 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 0.567093 GB ] [ VIRT MEM : 9.460648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.577571 s ] [ CPU TIME: 677.670957 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.840126 GB ] [ VIRT MEM : 9.759380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.522708 s ] [ CPU TIME: 661.131347 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +* Dimension of the psi arrays 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.847008 GB ] [ VIRT MEM : 9.748619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.588225 s ] [ CPU TIME: 670.249224 s ] <<<<< .. + + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.858349 GB ] [ VIRT MEM : 9.772121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.527658 s ] [ CPU TIME: 670.461274 s ] <<<<< .. + + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. +.. >>>>> [ RES MEM : 0.847248 GB ] [ VIRT MEM : 9.748619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.589890 s ] [ CPU TIME: 670.249581 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.858349 GB ] [ VIRT MEM : 9.772121 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.529368 s ] [ CPU TIME: 670.461635 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.845585 GB ] [ VIRT MEM : 9.762314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.566887 s ] [ CPU TIME: 639.527983 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.845585 GB ] [ VIRT MEM : 9.762314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.568442 s ] [ CPU TIME: 639.729408 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.863464 GB ] [ VIRT MEM : 9.784832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.383296 s ] [ CPU TIME: 656.697712 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.863464 GB ] [ VIRT MEM : 9.784832 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.430051 s ] [ CPU TIME: 660.978837 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.879486 GB ] [ VIRT MEM : 9.804401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.675162 s ] [ CPU TIME: 690.145330 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.879486 GB ] [ VIRT MEM : 9.804401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.728233 s ] [ CPU TIME: 694.967447 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.117279 GB ] [ VIRT MEM : 11.157902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.734845 s ] [ CPU TIME: 625.672890 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.975112 s ] [ CPU TIME: 606.264985 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.975283 s ] [ CPU TIME: 606.265137 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.978540 s ] [ CPU TIME: 606.266245 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.984496 s ] [ CPU TIME: 606.266641 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.986942 s ] [ CPU TIME: 606.266992 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.987118 s ] [ CPU TIME: 606.267107 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.989497 s ] [ CPU TIME: 606.267458 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454704 GB ] [ VIRT MEM : 13.736012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.991579 s ] [ CPU TIME: 606.267801 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.261537 s ] [ CPU TIME: 619.813615 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.261725 s ] [ CPU TIME: 619.813776 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.265019 s ] [ CPU TIME: 619.814826 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.267267 s ] [ CPU TIME: 619.815203 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.269155 s ] [ CPU TIME: 619.815567 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.269331 s ] [ CPU TIME: 619.815684 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.270744 s ] [ CPU TIME: 619.816041 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.435413 GB ] [ VIRT MEM : 13.714481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.272347 s ] [ CPU TIME: 619.816392 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.181103 GB ] [ VIRT MEM : 15.857784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.260597 s ] [ CPU TIME: 640.622626 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.181103 GB ] [ VIRT MEM : 15.857784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.262414 s ] [ CPU TIME: 640.857867 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.315899 s ] [ CPU TIME: 620.406735 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.316065 s ] [ CPU TIME: 620.406874 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.181103 GB ] [ VIRT MEM : 15.857784 GB ] <<<<< .. +* Number of selectors 1 +.. >>>>> [ WALL TIME: 7.266131 s ] [ CPU TIME: 641.330765 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.322255 s ] [ CPU TIME: 620.407872 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.324265 s ] [ CPU TIME: 620.408235 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.328193 s ] [ CPU TIME: 620.408572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.328357 s ] [ CPU TIME: 620.408676 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.330478 s ] [ CPU TIME: 620.409015 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.451645 GB ] [ VIRT MEM : 13.728180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.332832 s ] [ CPU TIME: 620.409340 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.110729 GB ] [ VIRT MEM : 11.150043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.168053 s ] [ CPU TIME: 654.247797 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.115665 GB ] [ VIRT MEM : 11.163746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.157039 s ] [ CPU TIME: 652.626652 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.304860 s ] [ CPU TIME: 637.486822 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.305032 s ] [ CPU TIME: 637.486970 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.243070 s ] [ CPU TIME: 629.841248 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.243234 s ] [ CPU TIME: 629.841387 s ] <<<<< .. + +* Number of selectors 1 + +.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.308119 s ] [ CPU TIME: 637.488457 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.399630 s ] [ CPU TIME: 631.852852 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.399807 s ] [ CPU TIME: 631.853016 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.196800 s ] [ CPU TIME: 625.385030 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.196976 s ] [ CPU TIME: 625.385179 s ] <<<<< .. + +* Number of selectors 1 + +.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.290426 s ] [ CPU TIME: 629.654664 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.290589 s ] [ CPU TIME: 629.654797 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.306153 s ] [ CPU TIME: 632.694320 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.306323 s ] [ CPU TIME: 632.694471 s ] <<<<< .. + +* Number of selectors 1 + +.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.325095 s ] [ CPU TIME: 637.488910 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.261655 s ] [ CPU TIME: 629.842505 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.309408 s ] [ CPU TIME: 632.695657 s ] <<<<< .. + + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.206142 s ] [ CPU TIME: 625.386331 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.417609 s ] [ CPU TIME: 631.854160 s ] <<<<< .. + +.. >>>>> [ RES MEM : 2.108372 GB ] [ VIRT MEM : 11.147125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.238821 s ] [ CPU TIME: 671.163473 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.188457 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.353056 s ] [ CPU TIME: 652.245578 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 2.134647 GB ] [ VIRT MEM : 11.171589 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.244156 s ] [ CPU TIME: 677.054936 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.325240 s ] [ CPU TIME: 629.656001 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + + # Total weight 1.000000 +.. >>>>> [ RES MEM : 2.095608 GB ] [ VIRT MEM : 11.137318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.290630 s ] [ CPU TIME: 645.202317 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.289527 s ] [ CPU TIME: 629.842948 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.442106 s ] [ CPU TIME: 631.854574 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.337022 s ] [ CPU TIME: 632.696047 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.354625 s ] [ CPU TIME: 637.489309 s ] <<<<< .. + + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.233810 s ] [ CPU TIME: 625.386808 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ RES MEM : 2.090149 GB ] [ VIRT MEM : 11.134384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.276002 s ] [ CPU TIME: 661.880137 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.354796 s ] [ CPU TIME: 637.489420 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.290881 s ] [ CPU TIME: 629.843277 s ] <<<<< .. + + +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.291034 s ] [ CPU TIME: 629.843380 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + + + +.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.338498 s ] [ CPU TIME: 632.696385 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.235184 s ] [ CPU TIME: 625.387157 s ] <<<<< .. + + +.. >>>>> [ WALL TIME: 7.444079 s ] [ CPU TIME: 631.854939 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.338659 s ] [ CPU TIME: 632.696485 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< .. +.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.235340 s ] [ CPU TIME: 625.387262 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ WALL TIME: 7.444252 s ] [ CPU TIME: 631.855053 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + +.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.356595 s ] [ CPU TIME: 637.489755 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.292596 s ] [ CPU TIME: 629.843707 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.236736 s ] [ CPU TIME: 625.387603 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.340216 s ] [ CPU TIME: 632.696834 s ] <<<<< .. + +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.331330 s ] [ CPU TIME: 629.656369 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.453644 GB ] [ VIRT MEM : 13.742874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.294747 s ] [ CPU TIME: 629.844026 s ] <<<<< .. + +.. >>>>> [ RES MEM : 2.097019 GB ] [ VIRT MEM : 11.123623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.329849 s ] [ CPU TIME: 670.967909 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + + + +.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< .. +.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.333107 s ] [ CPU TIME: 629.656701 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.448979 s ] [ CPU TIME: 631.855440 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.457905 GB ] [ VIRT MEM : 13.732101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.240075 s ] [ CPU TIME: 625.387947 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.333264 s ] [ CPU TIME: 629.656797 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 5.188457 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.366814 s ] [ CPU TIME: 654.008448 s ] <<<<< .. + + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ RES MEM : 4.450840 GB ] [ VIRT MEM : 13.724266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.361857 s ] [ CPU TIME: 637.490099 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.448788 GB ] [ VIRT MEM : 13.726254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.453134 s ] [ CPU TIME: 631.855818 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.337714 s ] [ CPU TIME: 629.657150 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.433048 GB ] [ VIRT MEM : 13.710567 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 5.188457 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.371349 s ] [ CPU TIME: 654.584511 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ WALL TIME: 7.348231 s ] [ CPU TIME: 632.697157 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.459797 GB ] [ VIRT MEM : 13.739933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.339605 s ] [ CPU TIME: 629.657496 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.189713 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.391242 s ] [ CPU TIME: 657.125108 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.189713 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.396102 s ] [ CPU TIME: 657.742444 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.162315 GB ] [ VIRT MEM : 15.836254 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 5.189713 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.464038 s ] [ CPU TIME: 644.273540 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.398002 s ] [ CPU TIME: 657.984261 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.162315 GB ] [ VIRT MEM : 15.836254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.465636 s ] [ CPU TIME: 644.480095 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.113487 GB ] [ VIRT MEM : 11.159836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.138613 s ] [ CPU TIME: 661.685942 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.189713 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.401356 s ] [ CPU TIME: 658.410921 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.162563 GB ] [ VIRT MEM : 15.836254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.468631 s ] [ CPU TIME: 644.862398 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.190258 GB ] [ VIRT MEM : 15.917892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.409015 s ] [ CPU TIME: 659.388484 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.144661 GB ] [ VIRT MEM : 15.849953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.505892 s ] [ CPU TIME: 642.464467 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.144661 GB ] [ VIRT MEM : 15.849953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.509790 s ] [ CPU TIME: 642.963672 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.170364 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.557068 s ] [ CPU TIME: 655.952574 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.457628 s ] [ CPU TIME: 650.235472 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.457805 s ] [ CPU TIME: 650.235622 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.144661 GB ] [ VIRT MEM : 15.849953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.549076 s ] [ CPU TIME: 647.500478 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.465157 s ] [ CPU TIME: 650.236931 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.129498 GB ] [ VIRT MEM : 11.179405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.480290 s ] [ CPU TIME: 695.680377 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.170364 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.574336 s ] [ CPU TIME: 658.156954 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.170364 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.576188 s ] [ CPU TIME: 658.394687 s ] <<<<< .. + +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.486067 s ] [ CPU TIME: 650.237419 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.492224 s ] [ CPU TIME: 650.237757 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.492383 s ] [ CPU TIME: 650.237857 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + +.. >>>>> [ RES MEM : 5.171368 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.602387 s ] [ CPU TIME: 661.733640 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 5.171368 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.607270 s ] [ CPU TIME: 662.356173 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.504250 s ] [ CPU TIME: 650.238213 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.461262 GB ] [ VIRT MEM : 13.736046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.506541 s ] [ CPU TIME: 650.238546 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.171368 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.620317 s ] [ CPU TIME: 664.011684 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.171368 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.626387 s ] [ CPU TIME: 664.784710 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 5.171917 GB ] [ VIRT MEM : 15.896362 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.633887 s ] [ CPU TIME: 665.740331 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ RES MEM : 5.142635 GB ] [ VIRT MEM : 15.846039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.569167 s ] [ CPU TIME: 663.855163 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 5.153503 GB ] [ VIRT MEM : 15.861706 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.147194 GB ] [ VIRT MEM : 15.864647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.542055 s ] [ CPU TIME: 655.473143 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.505503 s ] [ CPU TIME: 656.706573 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.176319 GB ] [ VIRT MEM : 15.848026 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ RES MEM : 5.126682 GB ] [ VIRT MEM : 15.832340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.658686 s ] [ CPU TIME: 658.075371 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ WALL TIME: 7.553327 s ] [ CPU TIME: 658.838515 s ] <<<<< .. + + +* Number of active MOs 88 +.. >>>>> [ RES MEM : 5.142635 GB ] [ VIRT MEM : 15.846039 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ WALL TIME: 7.571393 s ] [ CPU TIME: 664.066333 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.153503 GB ] [ VIRT MEM : 15.861706 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.544008 s ] [ CPU TIME: 655.726702 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.184502 GB ] [ VIRT MEM : 15.853874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.451258 s ] [ CPU TIME: 652.321691 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.176319 GB ] [ VIRT MEM : 15.848026 GB ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ WALL TIME: 7.660758 s ] [ CPU TIME: 658.341632 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.147369 GB ] [ VIRT MEM : 15.864647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.508323 s ] [ CPU TIME: 657.031962 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 5.126682 GB ] [ VIRT MEM : 15.832340 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.184502 GB ] [ VIRT MEM : 15.853874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.455176 s ] [ CPU TIME: 652.825318 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.558593 s ] [ CPU TIME: 659.511258 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.153503 GB ] [ VIRT MEM : 15.861706 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.126682 GB ] [ VIRT MEM : 15.832340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.555625 s ] [ CPU TIME: 657.202605 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.566014 s ] [ CPU TIME: 660.254152 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.147369 GB ] [ VIRT MEM : 15.864647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.519488 s ] [ CPU TIME: 658.071199 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.152733 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.639941 s ] [ CPU TIME: 658.933652 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.184502 GB ] [ VIRT MEM : 15.853874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.470562 s ] [ CPU TIME: 654.556974 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 5.176319 GB ] [ VIRT MEM : 15.848026 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.142635 GB ] [ VIRT MEM : 15.846039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.679742 s ] [ CPU TIME: 660.755320 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.591758 s ] [ CPU TIME: 665.960520 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.152733 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.652522 s ] [ CPU TIME: 660.545980 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.152733 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.654452 s ] [ CPU TIME: 660.791672 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.152958 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.668993 s ] [ CPU TIME: 662.651078 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.152958 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.671936 s ] [ CPU TIME: 663.026086 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.152958 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.674248 s ] [ CPU TIME: 663.319843 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.152958 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.676388 s ] [ CPU TIME: 663.592361 s ] <<<<< .. + + Diagonalization of H using Lapack + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 5.153812 GB ] [ VIRT MEM : 15.910061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.686541 s ] [ CPU TIME: 664.884588 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.129868 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.651692 s ] [ CPU TIME: 671.048382 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.161015 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.645284 s ] [ CPU TIME: 668.479480 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.153992 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.615743 s ] [ CPU TIME: 670.054299 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.129868 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.664825 s ] [ CPU TIME: 672.729315 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.129868 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.666720 s ] [ CPU TIME: 672.969680 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.161152 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.657907 s ] [ CPU TIME: 670.096399 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.161152 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.185192 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.660124 s ] [ CPU TIME: 670.377662 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.776169 s ] [ CPU TIME: 672.708154 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.192753 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.569636 s ] [ CPU TIME: 666.994189 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.151024 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ WALL TIME: 7.691561 s ] [ CPU TIME: 678.396193 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.154133 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.628258 s ] [ CPU TIME: 671.660144 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 5.154133 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.630038 s ] [ CPU TIME: 671.886853 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.183331 GB ] [ VIRT MEM : 15.857819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.664922 s ] [ CPU TIME: 670.445244 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.129990 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.680673 s ] [ CPU TIME: 674.754667 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.183331 GB ] [ VIRT MEM : 15.857819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.667026 s ] [ CPU TIME: 670.718030 s ] <<<<< .. + + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ RES MEM : 5.130154 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.682451 s ] [ CPU TIME: 674.980318 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.185192 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.789018 s ] [ CPU TIME: 674.354779 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.130154 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ WALL TIME: 7.684044 s ] [ CPU TIME: 675.183250 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + + + +.. >>>>> [ RES MEM : 5.183563 GB ] [ VIRT MEM : 15.857819 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.161697 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.670694 s ] [ CPU TIME: 671.185157 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.185192 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.674795 s ] [ CPU TIME: 672.254942 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.192753 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.790691 s ] [ CPU TIME: 674.567672 s ] <<<<< .. + + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 +.. >>>>> [ WALL TIME: 7.581911 s ] [ CPU TIME: 668.566614 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.130154 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ WALL TIME: 7.685491 s ] [ CPU TIME: 675.368077 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.151024 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 5.161697 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.703988 s ] [ CPU TIME: 679.990893 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.192753 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.676249 s ] [ CPU TIME: 672.440179 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 7.583232 s ] [ CPU TIME: 668.735074 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.161697 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.151024 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.677807 s ] [ CPU TIME: 672.638477 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.705794 s ] [ CPU TIME: 680.220557 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.161697 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.679447 s ] [ CPU TIME: 672.847403 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.154411 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.644286 s ] [ CPU TIME: 673.709245 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.154411 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.645833 s ] [ CPU TIME: 673.907314 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ RES MEM : 5.130730 GB ] [ VIRT MEM : 15.892448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.693722 s ] [ CPU TIME: 676.416788 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 + +.. >>>>> [ RES MEM : 5.154411 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.647614 s ] [ CPU TIME: 674.134028 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.154411 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.649088 s ] [ CPU TIME: 674.319273 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 5.162891 GB ] [ VIRT MEM : 15.921814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.687591 s ] [ CPU TIME: 673.884542 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.804857 s ] [ CPU TIME: 676.378838 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.597338 s ] [ CPU TIME: 670.537806 s ] <<<<< .. + + Providing the one-electron integrals + +* PT2 Energy denominator -294.6075189400538 +.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.806671 s ] [ CPU TIME: 676.610331 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.599104 s ] [ CPU TIME: 670.764519 s ] <<<<< .. + + Read n_states_diag + + +* Number of active MOs 88 +.. >>>>> [ RES MEM : 5.151489 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.720569 s ] [ CPU TIME: 682.109738 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ WALL TIME: 7.808660 s ] [ CPU TIME: 676.862484 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.155006 GB ] [ VIRT MEM : 15.924755 GB ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ WALL TIME: 7.656730 s ] [ CPU TIME: 675.291552 s ] <<<<< .. + +* PT2 Energy denominator -294.6075189400538 + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.600703 s ] [ CPU TIME: 670.968131 s ] <<<<< .. + + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.810341 s ] [ CPU TIME: 677.075911 s ] <<<<< .. + + Diagonalization of H using Lapack + + +.. >>>>> [ RES MEM : 5.151489 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.602245 s ] [ CPU TIME: 671.164579 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ WALL TIME: 7.723007 s ] [ CPU TIME: 682.421517 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.151489 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.724821 s ] [ CPU TIME: 682.652494 s ] <<<<< .. + +* Number of active MOs 88 +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.151489 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.726743 s ] [ CPU TIME: 682.896880 s ] <<<<< .. + + Diagonalization of H using Lapack +* Number of active MOs 88 + +.. >>>>> [ RES MEM : 5.185459 GB ] [ VIRT MEM : 15.908134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.820132 s ] [ CPU TIME: 678.324292 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 + +.. >>>>> [ RES MEM : 5.193260 GB ] [ VIRT MEM : 15.913982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.613894 s ] [ CPU TIME: 672.646023 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 + +.. >>>>> [ RES MEM : 5.152122 GB ] [ VIRT MEM : 15.906147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.735165 s ] [ CPU TIME: 683.969063 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.193825 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.760223 s ] [ CPU TIME: 682.342310 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.193825 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.773456 s ] [ CPU TIME: 684.036426 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.193825 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.775642 s ] [ CPU TIME: 684.314392 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.194508 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.791274 s ] [ CPU TIME: 686.313225 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.194508 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.793707 s ] [ CPU TIME: 686.622885 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 5.194508 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.868127 s ] [ CPU TIME: 696.073523 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.194508 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.870763 s ] [ CPU TIME: 696.409265 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 5.195011 GB ] [ VIRT MEM : 15.917927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.879615 s ] [ CPU TIME: 697.537478 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.882512 s ] [ CPU TIME: 677.796335 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.882708 s ] [ CPU TIME: 677.796478 s ] <<<<< .. + +* Number of selectors 1 + +.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.897201 s ] [ CPU TIME: 678.818722 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.897387 s ] [ CPU TIME: 678.818880 s ] <<<<< .. + +* Number of selectors 1 + Active MOs: + 7 8 9 10 11 12 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.900975 s ] [ CPU TIME: 678.820274 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.887822 s ] [ CPU TIME: 677.797567 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.905391 s ] [ CPU TIME: 678.820669 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.893394 s ] [ CPU TIME: 677.797916 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.907621 s ] [ CPU TIME: 678.821016 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.907801 s ] [ CPU TIME: 678.821127 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.895500 s ] [ CPU TIME: 677.798257 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.895668 s ] [ CPU TIME: 677.798363 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.909797 s ] [ CPU TIME: 678.821467 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.897359 s ] [ CPU TIME: 677.798689 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.454491 GB ] [ VIRT MEM : 13.728188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.911963 s ] [ CPU TIME: 678.821808 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.459457 GB ] [ VIRT MEM : 13.741890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.899445 s ] [ CPU TIME: 677.799009 s ] <<<<< .. + + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.995472 s ] [ CPU TIME: 702.208702 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.995662 s ] [ CPU TIME: 702.208865 s ] <<<<< .. + +* Number of selectors 1 + +.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.015700 s ] [ CPU TIME: 695.740642 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.015875 s ] [ CPU TIME: 695.740794 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.000026 s ] [ CPU TIME: 702.209505 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.047948 s ] [ CPU TIME: 669.775596 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.048164 s ] [ CPU TIME: 669.775778 s ] <<<<< .. + +* Number of selectors 1 + +.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.002659 s ] [ CPU TIME: 702.210323 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.022124 s ] [ CPU TIME: 695.741467 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + + # Total weight 1.000000 + + +.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.050651 s ] [ CPU TIME: 669.776357 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< .. +.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.034674 s ] [ CPU TIME: 686.447737 s ] <<<<< .. + +* Number of generators 1 + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ WALL TIME: 8.083971 s ] [ CPU TIME: 695.540517 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.084173 s ] [ CPU TIME: 695.540688 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.034863 s ] [ CPU TIME: 686.447900 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. +.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.037610 s ] [ CPU TIME: 686.448540 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.007799 s ] [ CPU TIME: 702.210674 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.008002 s ] [ CPU TIME: 702.210816 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.026056 s ] [ CPU TIME: 695.741863 s ] <<<<< .. + +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.088139 s ] [ CPU TIME: 695.541796 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + Using 1/c_max^2 weight in selection +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.055102 s ] [ CPU TIME: 669.776723 s ] <<<<< .. + + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 7.861249 s ] [ CPU TIME: 686.267063 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.039582 s ] [ CPU TIME: 686.448916 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.861432 s ] [ CPU TIME: 686.267220 s ] <<<<< .. + +* Number of selectors 1 + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. +.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.027983 s ] [ CPU TIME: 695.742210 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.028156 s ] [ CPU TIME: 695.742322 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. +.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.010372 s ] [ CPU TIME: 702.211150 s ] <<<<< .. + + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.056963 s ] [ CPU TIME: 669.777062 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.090259 s ] [ CPU TIME: 695.542171 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.057135 s ] [ CPU TIME: 669.777173 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.041296 s ] [ CPU TIME: 686.449255 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.041460 s ] [ CPU TIME: 686.449358 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.029878 s ] [ CPU TIME: 695.742692 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.863964 s ] [ CPU TIME: 686.267765 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.478870 GB ] [ VIRT MEM : 13.749733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.012499 s ] [ CPU TIME: 702.211492 s ] <<<<< .. + + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.058780 s ] [ CPU TIME: 669.777520 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.092076 s ] [ CPU TIME: 695.542532 s ] <<<<< .. + +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.092259 s ] [ CPU TIME: 695.542654 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. +.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.043308 s ] [ CPU TIME: 686.449705 s ] <<<<< .. + + +.. >>>>> [ IO READ: h0_type ] <<<<< .. +.. >>>>> [ RES MEM : 4.452213 GB ] [ VIRT MEM : 13.725269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.031605 s ] [ CPU TIME: 695.743035 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.865939 s ] [ CPU TIME: 686.268123 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.439552 GB ] [ VIRT MEM : 13.715462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.060179 s ] [ CPU TIME: 669.777845 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.093747 s ] [ CPU TIME: 695.543001 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.433968 GB ] [ VIRT MEM : 13.712528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.044917 s ] [ CPU TIME: 686.450054 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.867450 s ] [ CPU TIME: 686.268466 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.867614 s ] [ CPU TIME: 686.268570 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ RES MEM : 4.441460 GB ] [ VIRT MEM : 13.701767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.095113 s ] [ CPU TIME: 695.543326 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.869276 s ] [ CPU TIME: 686.268899 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 4.457439 GB ] [ VIRT MEM : 13.737980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.871449 s ] [ CPU TIME: 686.269224 s ] <<<<< .. + + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.179249 GB ] [ VIRT MEM : 15.849960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.062192 s ] [ CPU TIME: 697.971188 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.179249 GB ] [ VIRT MEM : 15.849960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.063923 s ] [ CPU TIME: 698.194007 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.179249 GB ] [ VIRT MEM : 15.849960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.091761 s ] [ CPU TIME: 701.729091 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.183769 GB ] [ VIRT MEM : 15.863663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.120874 s ] [ CPU TIME: 706.060279 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.183769 GB ] [ VIRT MEM : 15.863663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.122702 s ] [ CPU TIME: 706.298061 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.183769 GB ] [ VIRT MEM : 15.863663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.155622 s ] [ CPU TIME: 710.077076 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.127171 GB ] [ VIRT MEM : 15.834301 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.165737 GB ] [ VIRT MEM : 15.837234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.213137 s ] [ CPU TIME: 707.906900 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.229179 s ] [ CPU TIME: 691.329589 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ RES MEM : 5.179897 GB ] [ VIRT MEM : 15.847042 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ WALL TIME: 8.202288 s ] [ CPU TIME: 717.498915 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.127171 GB ] [ VIRT MEM : 15.834301 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.215017 s ] [ CPU TIME: 708.149905 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.165737 GB ] [ VIRT MEM : 15.837234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.231288 s ] [ CPU TIME: 691.602190 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.182812 GB ] [ VIRT MEM : 15.859753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.037558 s ] [ CPU TIME: 707.476143 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.179897 GB ] [ VIRT MEM : 15.847042 GB ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ WALL TIME: 8.204401 s ] [ CPU TIME: 717.770290 s ] <<<<< .. + + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ RES MEM : 5.182812 GB ] [ VIRT MEM : 15.859753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.039486 s ] [ CPU TIME: 707.725804 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.127171 GB ] [ VIRT MEM : 15.834301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.218328 s ] [ CPU TIME: 708.571728 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.165737 GB ] [ VIRT MEM : 15.837234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.234771 s ] [ CPU TIME: 692.045011 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.179897 GB ] [ VIRT MEM : 15.847042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.208692 s ] [ CPU TIME: 718.318024 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.182812 GB ] [ VIRT MEM : 15.859753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.043233 s ] [ CPU TIME: 708.203374 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.186169 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.184331 s ] [ CPU TIME: 713.291247 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.186169 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.197698 s ] [ CPU TIME: 715.002036 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.186169 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.200092 s ] [ CPU TIME: 715.308641 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.170570 GB ] [ VIRT MEM : 15.871506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.225242 s ] [ CPU TIME: 729.376229 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.170570 GB ] [ VIRT MEM : 15.871506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.227246 s ] [ CPU TIME: 729.635430 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.186169 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.214503 s ] [ CPU TIME: 717.152791 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.186333 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.216126 s ] [ CPU TIME: 717.357394 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.170570 GB ] [ VIRT MEM : 15.871506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.231078 s ] [ CPU TIME: 730.122271 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.319167 s ] [ CPU TIME: 720.842582 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.319325 s ] [ CPU TIME: 720.842714 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.322254 s ] [ CPU TIME: 720.843300 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 5.186333 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.223442 s ] [ CPU TIME: 718.287414 s ] <<<<< .. + +.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.324353 s ] [ CPU TIME: 720.843660 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.186333 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< .. +.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.326235 s ] [ CPU TIME: 720.843981 s ] <<<<< .. + + +.. >>>>> [ WALL TIME: 8.225464 s ] [ CPU TIME: 718.543851 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.326386 s ] [ CPU TIME: 720.844072 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.328317 s ] [ CPU TIME: 720.844395 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.473667 GB ] [ VIRT MEM : 13.757549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.330273 s ] [ CPU TIME: 720.844711 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.187752 GB ] [ VIRT MEM : 15.910069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.234045 s ] [ CPU TIME: 719.638481 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.133434 GB ] [ VIRT MEM : 15.823540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.360566 s ] [ CPU TIME: 729.444609 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.190453 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.255492 s ] [ CPU TIME: 722.635522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.133690 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.313259 s ] [ CPU TIME: 720.471033 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.332223 s ] [ CPU TIME: 704.230941 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.191216 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.138521 s ] [ CPU TIME: 720.135671 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.133434 GB ] [ VIRT MEM : 15.823540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.368565 s ] [ CPU TIME: 730.465251 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.187729 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.311057 s ] [ CPU TIME: 731.101486 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.190590 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.270304 s ] [ CPU TIME: 724.533671 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.133690 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.328767 s ] [ CPU TIME: 722.452770 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.133690 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.331328 s ] [ CPU TIME: 722.779251 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.190590 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.275295 s ] [ CPU TIME: 725.167899 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.348358 s ] [ CPU TIME: 706.296573 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.154840 s ] [ CPU TIME: 722.221135 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.350545 s ] [ CPU TIME: 706.574252 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.157280 s ] [ CPU TIME: 722.531627 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.324271 s ] [ CPU TIME: 732.793692 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.329159 s ] [ CPU TIME: 733.414920 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 5.133865 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.346233 s ] [ CPU TIME: 724.686765 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ RES MEM : 5.191647 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.290582 s ] [ CPU TIME: 727.122743 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + + +.. >>>>> [ RES MEM : 5.134033 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.348524 s ] [ CPU TIME: 724.977592 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 8.364682 s ] [ CPU TIME: 708.382233 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +* PT2 Energy denominator -294.6075189400538 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.191647 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.292990 s ] [ CPU TIME: 727.429834 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.171850 s ] [ CPU TIME: 724.394741 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + + +.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.134033 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.366514 s ] [ CPU TIME: 708.615456 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 8.350506 s ] [ CPU TIME: 725.228423 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.178165 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< .. +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ WALL TIME: 8.321034 s ] [ CPU TIME: 741.279250 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.191647 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.294804 s ] [ CPU TIME: 727.660436 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.174027 s ] [ CPU TIME: 724.672312 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: s2_eig ] <<<<< .. +.. >>>>> [ WALL TIME: 8.368360 s ] [ CPU TIME: 708.850272 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.134033 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.352491 s ] [ CPU TIME: 725.481086 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.191647 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.296670 s ] [ CPU TIME: 727.897803 s ] <<<<< .. + + Diagonalization of H using Lapack + + +.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.175018 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.175793 s ] [ CPU TIME: 724.896696 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.370109 s ] [ CPU TIME: 709.072966 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.343073 s ] [ CPU TIME: 735.193114 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.133434 GB ] [ VIRT MEM : 15.823540 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.404777 s ] [ CPU TIME: 734.593576 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.191364 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.177646 s ] [ CPU TIME: 725.132400 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.345055 s ] [ CPU TIME: 735.445625 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.347147 s ] [ CPU TIME: 735.713180 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.187874 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.349573 s ] [ CPU TIME: 736.021236 s ] <<<<< .. + + Diagonalization of H using Lapack +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.178307 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.334155 s ] [ CPU TIME: 742.960664 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.134411 GB ] [ VIRT MEM : 15.894409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.364693 s ] [ CPU TIME: 727.033776 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. +.. >>>>> [ RES MEM : 5.192360 GB ] [ VIRT MEM : 15.923771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.308373 s ] [ CPU TIME: 729.387803 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 + +.. >>>>> [ RES MEM : 5.191914 GB ] [ VIRT MEM : 15.919861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.187725 s ] [ CPU TIME: 726.416387 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 + +.. >>>>> [ RES MEM : 5.175377 GB ] [ VIRT MEM : 15.897343 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 8.382280 s ] [ CPU TIME: 710.622335 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +.. >>>>> [ RES MEM : 5.178307 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.336322 s ] [ CPU TIME: 743.236726 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.188801 GB ] [ VIRT MEM : 15.907150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.359574 s ] [ CPU TIME: 737.295225 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 +* Number of active MOs 88 +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.179062 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.350577 s ] [ CPU TIME: 745.058471 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 5.179062 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.352233 s ] [ CPU TIME: 745.271097 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.179062 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.354189 s ] [ CPU TIME: 745.519683 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.179062 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.356086 s ] [ CPU TIME: 745.760920 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 5.179798 GB ] [ VIRT MEM : 15.931614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.364158 s ] [ CPU TIME: 746.787375 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.164501 GB ] [ VIRT MEM : 15.879322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.485716 s ] [ CPU TIME: 740.681345 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 5.164501 GB ] [ VIRT MEM : 15.879322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.487759 s ] [ CPU TIME: 740.944357 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 5.141369 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.483312 s ] [ CPU TIME: 744.452287 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.164501 GB ] [ VIRT MEM : 15.879322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.491583 s ] [ CPU TIME: 741.430196 s ] <<<<< .. + + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.141521 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< .. + 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 +.. >>>>> [ WALL TIME: 8.496358 s ] [ CPU TIME: 746.124367 s ] <<<<< .. + +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.141521 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.498369 s ] [ CPU TIME: 746.379897 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.142181 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.512612 s ] [ CPU TIME: 748.203179 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.142181 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.514773 s ] [ CPU TIME: 748.478214 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.142181 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.516562 s ] [ CPU TIME: 748.705930 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + +.. >>>>> [ RES MEM : 5.142181 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.518907 s ] [ CPU TIME: 749.004128 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 5.143295 GB ] [ VIRT MEM : 15.883648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.527198 s ] [ CPU TIME: 750.059354 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.173008 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.586502 s ] [ CPU TIME: 753.310226 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.173145 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.599642 s ] [ CPU TIME: 754.994373 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 5.173145 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.601821 s ] [ CPU TIME: 755.270780 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.616694 s ] [ CPU TIME: 757.173524 s ] <<<<< .. + + Providing the one-electron integrals +* PT2 Energy denominator -294.6075189400538 + +.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.618384 s ] [ CPU TIME: 757.387672 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.619831 s ] [ CPU TIME: 757.571852 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.174282 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.621468 s ] [ CPU TIME: 757.780319 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 5.174576 GB ] [ VIRT MEM : 15.939430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.629467 s ] [ CPU TIME: 758.800451 s ] <<<<< .. + +* Energy of state 1 -294.6075189400538 +* S^2 of state 1 0.000000000000000 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 + Switched to qp_run master : tcp://10.131.13.24:41279 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 + davidson.00000002 +* Broadcast time 19.00640392303467 + +.. >>>>> [ RES MEM : 5.214603 GB ] [ VIRT MEM : 21.102539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.960842 s ] [ CPU TIME: 736.524949 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 19.04766893386841 +* Broadcast time 19.04770994186401 +* Broadcast time 19.04783201217651 + +* Broadcast time 19.04788112640381 + +* Broadcast time 19.04790210723877 +* Broadcast time 19.04795002937317 + + +* Broadcast time 19.04802203178406 + +* Broadcast time 19.04802393913269 +* Broadcast time 19.04790902137756 +* Broadcast time 19.04804301261902 +* Broadcast time 19.04788398742676 +* Broadcast time 19.04798603057861 +* Broadcast time 19.04802894592285 +* Broadcast time 19.04810285568237 +* Broadcast time 19.04808688163757 + +* Broadcast time 19.04811406135559 + +.. >>>>> [ RES MEM : 5.198666 GB ] [ VIRT MEM : 21.127995 GB ] <<<<< .. +* Broadcast time 19.04813599586487 + + + +.. >>>>> [ RES MEM : 5.193699 GB ] [ VIRT MEM : 21.119171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.000356 s ] [ CPU TIME: 701.972154 s ] <<<<< .. + + Read n_states_diag + + + + + +.. >>>>> [ WALL TIME: 198.120281 s ] [ CPU TIME: 690.535771 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 5.229492 GB ] [ VIRT MEM : 21.110390 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 197.974012 s ] [ CPU TIME: 763.230318 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 5.236107 GB ] [ VIRT MEM : 21.121166 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.177082 GB ] [ VIRT MEM : 21.095688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.033221 s ] [ CPU TIME: 723.625556 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.184929 GB ] [ VIRT MEM : 21.092758 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.216492 GB ] [ VIRT MEM : 21.117214 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.235535 GB ] [ VIRT MEM : 21.127003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.047604 s ] [ CPU TIME: 703.250375 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 5.234760 GB ] [ VIRT MEM : 21.123093 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.229858 GB ] [ VIRT MEM : 21.113308 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.176373 GB ] [ VIRT MEM : 21.109390 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.192223 GB ] [ VIRT MEM : 21.115257 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.234116 GB ] [ VIRT MEM : 21.128967 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.233982 GB ] [ VIRT MEM : 21.123100 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.222607 GB ] [ VIRT MEM : 21.140724 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.204266 GB ] [ VIRT MEM : 21.125053 GB ] <<<<< .. +.. >>>>> [ RES MEM : 5.218124 GB ] [ VIRT MEM : 21.142670 GB ] <<<<< .. + Read n_states_diag +.. >>>>> [ WALL TIME: 198.035513 s ] [ CPU TIME: 775.995178 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 198.136611 s ] [ CPU TIME: 692.451615 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 198.070317 s ] [ CPU TIME: 686.339360 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 197.944303 s ] [ CPU TIME: 698.369796 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 197.942611 s ] [ CPU TIME: 745.545631 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 197.986315 s ] [ CPU TIME: 753.037674 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 198.065321 s ] [ CPU TIME: 710.192094 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 197.929440 s ] [ CPU TIME: 756.398628 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 197.808275 s ] [ CPU TIME: 752.397432 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 197.956361 s ] [ CPU TIME: 773.410113 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 198.037343 s ] [ CPU TIME: 700.093880 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 198.043470 s ] [ CPU TIME: 785.733342 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 19.09025311470032 + +.. >>>>> [ RES MEM : 5.229122 GB ] [ VIRT MEM : 21.111374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.195444 s ] [ CPU TIME: 704.951562 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 + davidson.00000003 +* Broadcast time 18.60540604591370 +* Broadcast time 18.60555386543274 +* Broadcast time 18.60544490814209 + + + +* Broadcast time 18.60569190979004 + +* Broadcast time 18.60603499412537 +* Broadcast time 18.60593104362488 +.. >>>>> [ RES MEM : 13.141918 GB ] [ VIRT MEM : 31.323479 GB ] <<<<< .. +* Broadcast time 18.60572695732117 +* Broadcast time 18.60563302040100 +* Broadcast time 18.60504198074341 +.. >>>>> [ RES MEM : 13.169411 GB ] [ VIRT MEM : 31.346043 GB ] <<<<< .. +* Broadcast time 18.60578799247742 +.. >>>>> [ WALL TIME: 573.438228 s ] [ CPU TIME: 31737.938334 s ] <<<<< .. + + Read n_states_diag + + + + + +.. >>>>> [ RES MEM : 13.184044 GB ] [ VIRT MEM : 31.330513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.428141 s ] [ CPU TIME: 32256.543354 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 18.60580396652222 +.. >>>>> [ RES MEM : 13.156055 GB ] [ VIRT MEM : 31.335285 GB ] <<<<< .. +* Broadcast time 18.60606312751770 +.. >>>>> [ RES MEM : 13.200092 GB ] [ VIRT MEM : 31.347942 GB ] <<<<< .. +* Broadcast time 18.60598683357239 + +.. >>>>> [ WALL TIME: 573.461050 s ] [ CPU TIME: 32207.073924 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 18.60605406761169 +.. >>>>> [ RES MEM : 13.182804 GB ] [ VIRT MEM : 31.362679 GB ] <<<<< .. + +* Broadcast time 18.60614418983459 + +.. >>>>> [ RES MEM : 13.200138 GB ] [ VIRT MEM : 31.354839 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 13.149330 GB ] [ VIRT MEM : 31.352795 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.426639 s ] [ CPU TIME: 31638.165859 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 18.60617685317993 +.. >>>>> [ WALL TIME: 573.424169 s ] [ CPU TIME: 32260.847023 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.194874 GB ] [ VIRT MEM : 31.335293 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.185329 GB ] [ VIRT MEM : 31.369518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.393199 s ] [ CPU TIME: 32433.775839 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 573.346931 s ] [ CPU TIME: 32061.750332 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.200146 GB ] [ VIRT MEM : 31.345070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.334845 s ] [ CPU TIME: 32544.298539 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 13.145592 GB ] [ VIRT MEM : 31.327400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.455854 s ] [ CPU TIME: 31218.408302 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.198570 GB ] [ VIRT MEM : 31.347027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.199296 s ] [ CPU TIME: 31793.736014 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 573.377459 s ] [ CPU TIME: 33304.710973 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 573.320588 s ] [ CPU TIME: 32702.630423 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 573.434095 s ] [ CPU TIME: 32380.661813 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.158405 GB ] [ VIRT MEM : 31.337242 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 573.511519 s ] [ CPU TIME: 32927.379791 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.196472 GB ] [ VIRT MEM : 31.339138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.333626 s ] [ CPU TIME: 31674.257439 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.195339 GB ] [ VIRT MEM : 31.335300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.365360 s ] [ CPU TIME: 31876.165013 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 18.81418681144714 + +.. >>>>> [ RES MEM : 13.184963 GB ] [ VIRT MEM : 31.334255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.735462 s ] [ CPU TIME: 31821.164401 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 18.82113504409790 + +.. >>>>> [ RES MEM : 13.186314 GB ] [ VIRT MEM : 31.325523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.759375 s ] [ CPU TIME: 31688.973328 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 18.87665700912476 + +.. >>>>> [ RES MEM : 13.160351 GB ] [ VIRT MEM : 31.339142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 573.662387 s ] [ CPU TIME: 31900.263648 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 + davidson.00000004 +* Broadcast time 18.40455007553101 + +.. >>>>> [ RES MEM : 13.197121 GB ] [ VIRT MEM : 31.344032 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 918.398849 s ] [ CPU TIME: 62576.532121 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 18.52994394302368 +* Broadcast time 18.52977490425110 +* Broadcast time 18.52994179725647 +* Broadcast time 18.52992987632751 +* Broadcast time 18.53011322021484 +* Broadcast time 18.53023505210876 +* Broadcast time 18.52996802330017 +* Broadcast time 18.52981305122375 + +* Broadcast time 18.53011798858643 +* Broadcast time 18.53001999855042 +* Broadcast time 18.53016614913940 +* Broadcast time 18.52998018264771 +* Broadcast time 18.52992892265320 + +* Broadcast time 18.53013610839844 + +* Broadcast time 18.52999210357666 + +* Broadcast time 18.53021907806396 + + + +* Broadcast time 18.53004717826843 + + + + + + + + + + +.. >>>>> [ RES MEM : 13.192245 GB ] [ VIRT MEM : 31.339207 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.189194 GB ] [ VIRT MEM : 31.343292 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.151085 GB ] [ VIRT MEM : 31.329422 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.142200 GB ] [ VIRT MEM : 31.344975 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.139027 GB ] [ VIRT MEM : 31.320549 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.185303 GB ] [ VIRT MEM : 31.327408 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.142864 GB ] [ VIRT MEM : 31.323490 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.157223 GB ] [ VIRT MEM : 31.335232 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.149502 GB ] [ VIRT MEM : 31.327465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 918.383436 s ] [ CPU TIME: 62094.002974 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.182171 GB ] [ VIRT MEM : 31.365608 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.162273 GB ] [ VIRT MEM : 31.338223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 918.489811 s ] [ CPU TIME: 61991.800577 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 918.501971 s ] [ CPU TIME: 61486.528577 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.410193 s ] [ CPU TIME: 62675.937884 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.492082 s ] [ CPU TIME: 62431.736130 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag +.. >>>>> [ WALL TIME: 918.396709 s ] [ CPU TIME: 61466.973824 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.182713 GB ] [ VIRT MEM : 31.321613 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.189487 GB ] [ VIRT MEM : 31.333340 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.173050 GB ] [ VIRT MEM : 31.318600 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.172024 GB ] [ VIRT MEM : 31.350948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 918.487931 s ] [ CPU TIME: 61578.789266 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.574337 s ] [ CPU TIME: 63181.880848 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.440857 s ] [ CPU TIME: 63720.636664 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.519263 s ] [ CPU TIME: 60111.913040 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 13.185131 GB ] [ VIRT MEM : 31.323570 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.185738 GB ] [ VIRT MEM : 31.335236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 918.262783 s ] [ CPU TIME: 61639.764516 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.497671 s ] [ CPU TIME: 62879.843235 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.607775 s ] [ CPU TIME: 61822.024240 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.457137 s ] [ CPU TIME: 61905.137984 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.590514 s ] [ CPU TIME: 61667.599251 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.428464 s ] [ CPU TIME: 60843.728314 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 918.454918 s ] [ CPU TIME: 61425.718895 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 18.68274188041687 + +.. >>>>> [ RES MEM : 13.191410 GB ] [ VIRT MEM : 31.331383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 918.550745 s ] [ CPU TIME: 61940.828633 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + # Total weight 1.000000 + pt2.00000005 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000005 + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + # Total weight 1.000000 + pt2.00000005 + Using 1/c_max^2 weight in selection + pt2.00000005 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + # Total weight 1.000000 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.189171 GB ] [ VIRT MEM : 31.343109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.815123 s ] [ CPU TIME: 89985.643973 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.189560 GB ] [ VIRT MEM : 31.333340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.614713 s ] [ CPU TIME: 90647.509351 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.131512 GB ] [ VIRT MEM : 31.312729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.861929 s ] [ CPU TIME: 90484.958938 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.143085 GB ] [ VIRT MEM : 31.323490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.803974 s ] [ CPU TIME: 92971.092472 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.189171 GB ] [ VIRT MEM : 31.343109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.851978 s ] [ CPU TIME: 89985.680515 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.185421 GB ] [ VIRT MEM : 31.327408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.762612 s ] [ CPU TIME: 90325.963398 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.149605 GB ] [ VIRT MEM : 31.327465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.901956 s ] [ CPU TIME: 88742.615845 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.142273 GB ] [ VIRT MEM : 31.344975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.873383 s ] [ CPU TIME: 90577.191394 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.192322 GB ] [ VIRT MEM : 31.339207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.774197 s ] [ CPU TIME: 91065.515281 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.158649 GB ] [ VIRT MEM : 31.334312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.884504 s ] [ CPU TIME: 91193.308374 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.189560 GB ] [ VIRT MEM : 31.333340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.655469 s ] [ CPU TIME: 90647.545477 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.191483 GB ] [ VIRT MEM : 31.331383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.792785 s ] [ CPU TIME: 90743.615098 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.131512 GB ] [ VIRT MEM : 31.312729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.898604 s ] [ CPU TIME: 90484.995331 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.172119 GB ] [ VIRT MEM : 31.350948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.897059 s ] [ CPU TIME: 92639.451321 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.182270 GB ] [ VIRT MEM : 31.365608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.814102 s ] [ CPU TIME: 92742.649522 s ] <<<<< .. + +* Number of selectors 41942989 + +.. >>>>> [ RES MEM : 13.193439 GB ] [ VIRT MEM : 31.340122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.931405 s ] [ CPU TIME: 91356.416264 s ] <<<<< .. + + + +.. >>>>> [ RES MEM : 13.185421 GB ] [ VIRT MEM : 31.327408 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.143085 GB ] [ VIRT MEM : 31.323490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.804343 s ] [ CPU TIME: 90325.999799 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1516.848791 s ] [ CPU TIME: 92971.128834 s ] <<<<< .. + +* Broadcast time 14.11538290977478 +* Target maximum memory (GB) 250 + +.. >>>>> [ RES MEM : 13.157288 GB ] [ VIRT MEM : 31.335232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.868814 s ] [ CPU TIME: 90560.668068 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.186012 GB ] [ VIRT MEM : 31.335419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1517.004577 s ] [ CPU TIME: 90692.527257 s ] <<<<< .. + +* Number of generators 30164717 +* Number of generators 30164717 + + +.. >>>>> [ RES MEM : 13.142273 GB ] [ VIRT MEM : 31.344975 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.149605 GB ] [ VIRT MEM : 31.327465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.911941 s ] [ CPU TIME: 90577.229511 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1516.941354 s ] [ CPU TIME: 88742.652691 s ] <<<<< .. + +* Number of generators 30164717 +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.173138 GB ] [ VIRT MEM : 31.318600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.886925 s ] [ CPU TIME: 91080.278224 s ] <<<<< .. + +* Number of generators 30164717 +* Number of selectors 41942989 +* Number of generators 30164717 + + + + +.. >>>>> [ RES MEM : 13.172119 GB ] [ VIRT MEM : 31.350948 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.191483 GB ] [ VIRT MEM : 31.331383 GB ] <<<<< .. +.. >>>>> [ RES MEM : 13.192322 GB ] [ VIRT MEM : 31.339207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.820469 s ] [ CPU TIME: 91065.553215 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1516.934427 s ] [ CPU TIME: 92639.488322 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1516.834628 s ] [ CPU TIME: 90743.653146 s ] <<<<< .. + +.. >>>>> [ RES MEM : 13.158649 GB ] [ VIRT MEM : 31.334312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.929444 s ] [ CPU TIME: 91193.344711 s ] <<<<< .. + +* Broadcast time 14.14489006996155 +* Target maximum memory (GB) 250 +* Number of selectors 41942989 +* Broadcast time 14.14928007125854 +* Target maximum memory (GB) 250 +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.182270 GB ] [ VIRT MEM : 31.365608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.852427 s ] [ CPU TIME: 92742.687669 s ] <<<<< .. + +* Number of generators 30164717 +* Number of selectors 41942989 +* Number of selectors 41942989 + +* Number of generators 30164717 +.. >>>>> [ RES MEM : 13.193439 GB ] [ VIRT MEM : 31.340122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.975508 s ] [ CPU TIME: 91356.453784 s ] <<<<< .. + +* Broadcast time 14.15966606140137 +* Target maximum memory (GB) 250 + +* Broadcast time 14.15981793403625 +* Target maximum memory (GB) 250 +.. >>>>> [ RES MEM : 13.157288 GB ] [ VIRT MEM : 31.335232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.907035 s ] [ CPU TIME: 90560.706013 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.186012 GB ] [ VIRT MEM : 31.335419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1517.043764 s ] [ CPU TIME: 90692.566196 s ] <<<<< .. + +* Number of selectors 41942989 +* Number of selectors 41942989 +* Broadcast time 14.17367410659790 +* Target maximum memory (GB) 250 +* Broadcast time 14.17467808723450 +* Target maximum memory (GB) 250 +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.173138 GB ] [ VIRT MEM : 31.318600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.925138 s ] [ CPU TIME: 91080.316193 s ] <<<<< .. + +* Number of selectors 41942989 +* Number of selectors 41942989 +* Number of selectors 41942989 +* Number of selectors 41942989 +* Broadcast time 14.18841195106506 +* Target maximum memory (GB) 250 +* Broadcast time 14.18925714492798 +* Target maximum memory (GB) 250 +* Broadcast time 14.18868303298950 +* Target maximum memory (GB) 250 +* Broadcast time 14.18887400627136 +* Target maximum memory (GB) 250 +* Number of selectors 41942989 +* Broadcast time 14.20312595367432 +* Target maximum memory (GB) 250 +* Number of selectors 41942989 +* Number of selectors 41942989 +* Broadcast time 14.20420193672180 +* Target maximum memory (GB) 250 +* Broadcast time 14.20465803146362 +* Target maximum memory (GB) 250 +* Number of selectors 41942989 +* Broadcast time 14.20700192451477 +* Target maximum memory (GB) 250 + +.. >>>>> [ RES MEM : 13.185200 GB ] [ VIRT MEM : 31.323570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.930298 s ] [ CPU TIME: 89667.535628 s ] <<<<< .. + +* Number of selectors 41942989 +* Broadcast time 14.21926116943359 +* Target maximum memory (GB) 250 + +.. >>>>> [ RES MEM : 13.154736 GB ] [ VIRT MEM : 31.333332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1517.092006 s ] [ CPU TIME: 91991.205416 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.186436 GB ] [ VIRT MEM : 31.325523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1517.140393 s ] [ CPU TIME: 90712.646469 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.185200 GB ] [ VIRT MEM : 31.323570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1516.968562 s ] [ CPU TIME: 89667.573751 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.154736 GB ] [ VIRT MEM : 31.333332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1517.130494 s ] [ CPU TIME: 91991.243707 s ] <<<<< .. + +* Number of generators 30164717 + +.. >>>>> [ RES MEM : 13.186436 GB ] [ VIRT MEM : 31.325523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1517.178668 s ] [ CPU TIME: 90712.684465 s ] <<<<< .. + +* Number of selectors 41942989 +* Broadcast time 14.29408192634583 +* Target maximum memory (GB) 250 +* Number of selectors 41942989 +* Broadcast time 14.31085705757141 +* Target maximum memory (GB) 250 +* Number of selectors 41942989 +* Broadcast time 14.32946515083313 +* Target maximum memory (GB) 250 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique beta determinants 1440490 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 +* Number of unique alpha determinants 1440765 + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.822269 GB ] [ VIRT MEM : 32.344868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.693037 s ] [ CPU TIME: 91401.829539 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.877842 GB ] [ VIRT MEM : 32.346920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.654462 s ] [ CPU TIME: 91897.062561 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.864902 GB ] [ VIRT MEM : 32.373322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.734424 s ] [ CPU TIME: 93576.622316 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.816322 GB ] [ VIRT MEM : 32.321613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.878884 s ] [ CPU TIME: 91323.135757 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.869778 GB ] [ VIRT MEM : 32.337189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.659945 s ] [ CPU TIME: 91475.443576 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.850319 GB ] [ VIRT MEM : 32.322418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.889310 s ] [ CPU TIME: 91906.026990 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.875370 GB ] [ VIRT MEM : 32.336815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.883671 s ] [ CPU TIME: 91574.524340 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.867786 GB ] [ VIRT MEM : 32.329372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.116183 s ] [ CPU TIME: 91547.770395 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.868465 GB ] [ VIRT MEM : 32.336163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.920544 s ] [ CPU TIME: 91154.505796 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.834850 GB ] [ VIRT MEM : 32.336010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.125356 s ] [ CPU TIME: 92809.828530 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.850342 GB ] [ VIRT MEM : 32.351883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.078019 s ] [ CPU TIME: 93481.337764 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.855968 GB ] [ VIRT MEM : 32.327538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.188568 s ] [ CPU TIME: 91537.097191 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.865395 GB ] [ VIRT MEM : 32.341877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.123241 s ] [ CPU TIME: 90823.601394 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.870758 GB ] [ VIRT MEM : 32.337948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.119497 s ] [ CPU TIME: 90496.189603 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.837902 GB ] [ VIRT MEM : 32.340717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.230525 s ] [ CPU TIME: 89569.665912 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.838242 GB ] [ VIRT MEM : 32.339050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.263604 s ] [ CPU TIME: 91400.751862 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.844608 GB ] [ VIRT MEM : 32.347107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.351771 s ] [ CPU TIME: 92020.500406 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.821697 GB ] [ VIRT MEM : 32.322227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.320924 s ] [ CPU TIME: 93802.194720 s ] <<<<< .. + + Read n_states_diag + N_det 41943040 + N_det_generators 41942989 + N_det_selectors 41942989 + pt2_e0_denominator -508.340378378935 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 18.879486 GB ] [ VIRT MEM : 32.350033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1539.422664 s ] [ CPU TIME: 92186.341772 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + + + + + + + + + + + + + + + + +.. >>>>> [ RES MEM : 42.997276 GB ] [ VIRT MEM : 55.023872 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.029068 GB ] [ VIRT MEM : 55.030338 GB ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.029041 GB ] [ VIRT MEM : 55.026798 GB ] <<<<< .. +.. >>>>> [ RES MEM : 42.974792 GB ] [ VIRT MEM : 54.998379 GB ] <<<<< .. +.. >>>>> [ RES MEM : 42.991001 GB ] [ VIRT MEM : 55.012775 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.013107 GB ] [ VIRT MEM : 55.004303 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 43.023083 GB ] [ VIRT MEM : 55.018642 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.031116 GB ] [ VIRT MEM : 55.013580 GB ] <<<<< .. +.. >>>>> [ RES MEM : 42.971195 GB ] [ VIRT MEM : 54.998993 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.034630 GB ] [ VIRT MEM : 55.023685 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.026913 GB ] [ VIRT MEM : 55.012928 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.010639 GB ] [ VIRT MEM : 54.999184 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.023846 GB ] [ VIRT MEM : 55.006138 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.021950 GB ] [ VIRT MEM : 55.050087 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1541.865941 s ] [ CPU TIME: 90799.678214 s ] <<<<< .. + +.. >>>>> [ RES MEM : 42.977886 GB ] [ VIRT MEM : 55.021633 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1541.961672 s ] [ CPU TIME: 92490.070420 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.939842 s ] [ CPU TIME: 91627.181170 s ] <<<<< .. + +.. >>>>> [ RES MEM : 42.987949 GB ] [ VIRT MEM : 55.015816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1541.930184 s ] [ CPU TIME: 92323.164173 s ] <<<<< .. + +.. >>>>> [ RES MEM : 43.004349 GB ] [ VIRT MEM : 55.028648 GB ] <<<<< .. +.. >>>>> [ RES MEM : 42.993877 GB ] [ VIRT MEM : 55.017483 GB ] <<<<< .. +.. >>>>> [ RES MEM : 43.027847 GB ] [ VIRT MEM : 55.013954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1542.027803 s ] [ CPU TIME: 91840.755268 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1542.011727 s ] [ CPU TIME: 93112.747779 s ] <<<<< .. +.. >>>>> [ WALL TIME: 1541.835527 s ] [ CPU TIME: 91876.097700 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.821396 s ] [ CPU TIME: 92200.729544 s ] <<<<< .. + + +.. >>>>> [ WALL TIME: 1541.834446 s ] [ CPU TIME: 91457.751829 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.878904 s ] [ CPU TIME: 94105.093989 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.895149 s ] [ CPU TIME: 92208.200590 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1542.045660 s ] [ CPU TIME: 91851.111017 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.927751 s ] [ CPU TIME: 91700.356925 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.892889 s ] [ CPU TIME: 91703.560024 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.847848 s ] [ CPU TIME: 93880.308642 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.935470 s ] [ CPU TIME: 93784.483198 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.957198 s ] [ CPU TIME: 89873.387473 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.925987 s ] [ CPU TIME: 91126.746681 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1541.700843 s ] [ CPU TIME: 91777.299585 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.094036 GB ] [ VIRT MEM : 76.866299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.099603 s ] [ CPU TIME: 92982.536399 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.262985 GB ] [ VIRT MEM : 76.975700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.135940 s ] [ CPU TIME: 92986.913122 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.365807 GB ] [ VIRT MEM : 77.046021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.179176 s ] [ CPU TIME: 92992.270696 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.389977 GB ] [ VIRT MEM : 77.046021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.204960 s ] [ CPU TIME: 92995.469165 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.736588 GB ] [ VIRT MEM : 75.829662 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 1546.426453 s ] [ CPU TIME: 92247.121996 s ] <<<<< .. + +.. >>>>> [ RES MEM : 49.049419 GB ] [ VIRT MEM : 76.111462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.490925 s ] [ CPU TIME: 90414.533651 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + + +.. >>>>> [ RES MEM : 49.627979 GB ] [ VIRT MEM : 78.179420 GB ] <<<<< .. +.. >>>>> [ RES MEM : 49.738602 GB ] [ VIRT MEM : 75.829662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.428581 s ] [ CPU TIME: 92247.367072 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 1546.401852 s ] [ CPU TIME: 91358.998611 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 49.054455 GB ] [ VIRT MEM : 76.111462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.493898 s ] [ CPU TIME: 90414.904986 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.741371 GB ] [ VIRT MEM : 75.829662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.431169 s ] [ CPU TIME: 92247.659979 s ] <<<<< .. + + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. +.. >>>>> [ RES MEM : 49.632671 GB ] [ VIRT MEM : 78.179420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.405537 s ] [ CPU TIME: 91359.471681 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 49.058735 GB ] [ VIRT MEM : 76.111462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.497197 s ] [ CPU TIME: 90415.310640 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.742882 GB ] [ VIRT MEM : 75.829662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.433360 s ] [ CPU TIME: 92247.908028 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.634686 GB ] [ VIRT MEM : 78.179420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.407808 s ] [ CPU TIME: 91359.758820 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.636196 GB ] [ VIRT MEM : 78.179420 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.409750 s ] [ CPU TIME: 91360.002541 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 48.968307 GB ] [ VIRT MEM : 76.047001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.503724 s ] [ CPU TIME: 90415.592000 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.334198 GB ] [ VIRT MEM : 77.278496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.683780 s ] [ CPU TIME: 94685.044314 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.336933 GB ] [ VIRT MEM : 77.278496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.686262 s ] [ CPU TIME: 94685.365152 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.258041 GB ] [ VIRT MEM : 77.196453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.697867 s ] [ CPU TIME: 94686.218735 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 49.244873 GB ] [ VIRT MEM : 77.237473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.708471 s ] [ CPU TIME: 94687.417426 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.340126 GB ] [ VIRT MEM : 76.434853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.907883 s ] [ CPU TIME: 92925.317495 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.346420 GB ] [ VIRT MEM : 76.434853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.911479 s ] [ CPU TIME: 92925.781477 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.351456 GB ] [ VIRT MEM : 76.434853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.914030 s ] [ CPU TIME: 92926.107754 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.356743 GB ] [ VIRT MEM : 76.434853 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1546.917167 s ] [ CPU TIME: 92926.504271 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 51.377106 GB ] [ VIRT MEM : 73.912033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1547.440065 s ] [ CPU TIME: 92501.816430 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 51.382645 GB ] [ VIRT MEM : 73.912033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1547.442340 s ] [ CPU TIME: 92502.113054 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 51.386169 GB ] [ VIRT MEM : 73.912033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1547.444399 s ] [ CPU TIME: 92502.377473 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 51.393974 GB ] [ VIRT MEM : 73.912033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1547.447636 s ] [ CPU TIME: 92502.790593 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 60.801132 GB ] [ VIRT MEM : 84.075554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1550.042046 s ] [ CPU TIME: 92918.911796 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 60.804153 GB ] [ VIRT MEM : 84.075554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1550.044845 s ] [ CPU TIME: 92919.271054 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 60.815483 GB ] [ VIRT MEM : 84.075554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1550.052433 s ] [ CPU TIME: 92920.240614 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 60.834366 GB ] [ VIRT MEM : 84.075554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1550.064806 s ] [ CPU TIME: 92921.827431 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 52.434471 GB ] [ VIRT MEM : 70.155758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1551.410508 s ] [ CPU TIME: 94784.661323 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 52.442276 GB ] [ VIRT MEM : 70.155758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1551.412517 s ] [ CPU TIME: 94784.791245 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 52.465691 GB ] [ VIRT MEM : 70.155758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1551.423620 s ] [ CPU TIME: 94785.502178 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 52.470222 GB ] [ VIRT MEM : 70.155758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1551.426035 s ] [ CPU TIME: 94785.657132 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 72.666595 GB ] [ VIRT MEM : 92.678123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1554.731229 s ] [ CPU TIME: 93287.708577 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 72.569416 GB ] [ VIRT MEM : 92.537491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1554.741754 s ] [ CPU TIME: 93288.326588 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 72.708385 GB ] [ VIRT MEM : 92.467175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1554.768851 s ] [ CPU TIME: 93291.052289 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 72.764782 GB ] [ VIRT MEM : 92.467175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1554.772625 s ] [ CPU TIME: 93291.548503 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.561073 GB ] [ VIRT MEM : 94.239792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.233278 s ] [ CPU TIME: 93582.197847 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.595062 GB ] [ VIRT MEM : 94.239792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.235702 s ] [ CPU TIME: 93582.515392 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.639122 GB ] [ VIRT MEM : 94.239792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.238873 s ] [ CPU TIME: 93582.921036 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.680664 GB ] [ VIRT MEM : 94.239792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.241823 s ] [ CPU TIME: 93583.299578 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 55.457623 GB ] [ VIRT MEM : 78.938496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.749153 s ] [ CPU TIME: 93323.621493 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 55.477661 GB ] [ VIRT MEM : 79.006859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.752031 s ] [ CPU TIME: 93323.949732 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 55.503086 GB ] [ VIRT MEM : 79.006859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.754384 s ] [ CPU TIME: 93324.242130 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 55.536285 GB ] [ VIRT MEM : 79.053738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.757434 s ] [ CPU TIME: 93324.615495 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 65.074081 GB ] [ VIRT MEM : 89.262791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1560.001006 s ] [ CPU TIME: 94272.589842 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 65.108322 GB ] [ VIRT MEM : 89.403431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1560.003147 s ] [ CPU TIME: 94272.832226 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.792400 GB ] [ VIRT MEM : 116.056065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.976655 s ] [ CPU TIME: 94321.985422 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.845524 GB ] [ VIRT MEM : 116.337318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.979962 s ] [ CPU TIME: 94322.402166 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.886585 GB ] [ VIRT MEM : 116.337318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.982543 s ] [ CPU TIME: 94322.733943 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 64.059120 GB ] [ VIRT MEM : 88.559669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1560.061059 s ] [ CPU TIME: 94273.929373 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + + +.. >>>>> [ RES MEM : 85.615040 GB ] [ VIRT MEM : 116.618568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1559.999249 s ] [ CPU TIME: 94323.698587 s ] <<<<< .. + +.. >>>>> [ RES MEM : 63.930698 GB ] [ VIRT MEM : 88.794052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1560.073131 s ] [ CPU TIME: 94274.326607 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 78.158043 GB ] [ VIRT MEM : 111.524448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1562.546510 s ] [ CPU TIME: 96241.341880 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 77.928307 GB ] [ VIRT MEM : 111.946339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1562.562378 s ] [ CPU TIME: 96241.784845 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 77.851570 GB ] [ VIRT MEM : 112.122124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1562.572701 s ] [ CPU TIME: 96242.312908 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 77.905701 GB ] [ VIRT MEM : 112.122124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1562.576082 s ] [ CPU TIME: 96242.750863 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 51.040031 GB ] [ VIRT MEM : 64.778492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.902075 s ] [ CPU TIME: 95833.231003 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 51.056396 GB ] [ VIRT MEM : 64.778492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.904093 s ] [ CPU TIME: 95833.493656 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 51.074776 GB ] [ VIRT MEM : 64.778492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.906416 s ] [ CPU TIME: 95833.791201 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 51.095421 GB ] [ VIRT MEM : 64.778492 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.908932 s ] [ CPU TIME: 95834.113443 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 48.719074 GB ] [ VIRT MEM : 61.903168 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.894267 s ] [ CPU TIME: 94191.567373 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 48.730385 GB ] [ VIRT MEM : 61.907085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.896741 s ] [ CPU TIME: 94191.881210 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 48.743019 GB ] [ VIRT MEM : 61.919796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.899853 s ] [ CPU TIME: 94192.275786 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 48.752838 GB ] [ VIRT MEM : 61.945217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1563.903118 s ] [ CPU TIME: 94192.625671 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 46.683880 GB ] [ VIRT MEM : 63.238804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1569.591670 s ] [ CPU TIME: 94358.145075 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 46.696972 GB ] [ VIRT MEM : 63.238804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1569.612169 s ] [ CPU TIME: 94358.781198 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 46.699993 GB ] [ VIRT MEM : 63.238804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1569.614818 s ] [ CPU TIME: 94358.864707 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 46.701252 GB ] [ VIRT MEM : 63.238804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1569.618937 s ] [ CPU TIME: 94358.992786 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.357121 GB ] [ VIRT MEM : 78.291939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1627.341050 s ] [ CPU TIME: 95575.214168 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.493240 GB ] [ VIRT MEM : 78.362259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1627.370204 s ] [ CPU TIME: 95578.943358 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.670433 GB ] [ VIRT MEM : 78.543919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1627.435670 s ] [ CPU TIME: 95587.146441 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.656326 GB ] [ VIRT MEM : 78.372040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1627.448098 s ] [ CPU TIME: 95588.528368 s ] <<<<< .. + + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + 0 : PT2 done + ------- + ---------- + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 + davidson.00000006 +* Broadcast time 36.60455799102783 +* Broadcast time 36.62837791442871 +* Broadcast time 36.62840604782104 +* Broadcast time 36.62843203544617 +* Broadcast time 36.62841510772705 +* Broadcast time 36.62849593162537 +* Broadcast time 36.62845301628113 +* Broadcast time 36.62842202186584 +* Broadcast time 36.62844920158386 +* Broadcast time 36.62855005264282 +* Broadcast time 36.62860488891602 +* Broadcast time 36.62859106063843 +* Broadcast time 36.62861609458923 +* Broadcast time 36.62863206863403 +* Broadcast time 36.62868189811707 +* Broadcast time 36.62861490249634 + +.. >>>>> [ RES MEM : 28.035526 GB ] [ VIRT MEM : 41.787495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.296882 s ] [ CPU TIME: 3230370.091999 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 27.985458 GB ] [ VIRT MEM : 41.740040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.141618 s ] [ CPU TIME: 3230734.232705 s ] <<<<< .. + + Read n_states_diag + + + +.. >>>>> [ RES MEM : 27.925911 GB ] [ VIRT MEM : 41.687756 GB ] <<<<< .. +.. >>>>> [ RES MEM : 27.993389 GB ] [ VIRT MEM : 41.704151 GB ] <<<<< .. +.. >>>>> [ RES MEM : 27.716293 GB ] [ VIRT MEM : 41.482410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.221173 s ] [ CPU TIME: 3228237.972610 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 26260.130817 s ] [ CPU TIME: 3224766.134036 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 26260.224529 s ] [ CPU TIME: 3227124.186451 s ] <<<<< .. + + Read n_states_diag + + + + + + +.. >>>>> [ RES MEM : 27.783394 GB ] [ VIRT MEM : 41.497204 GB ] <<<<< .. +.. >>>>> [ RES MEM : 27.930756 GB ] [ VIRT MEM : 41.645947 GB ] <<<<< .. +.. >>>>> [ RES MEM : 27.538956 GB ] [ VIRT MEM : 41.293926 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 27.807510 GB ] [ VIRT MEM : 41.570797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.132400 s ] [ CPU TIME: 3228410.318646 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 27.831963 GB ] [ VIRT MEM : 41.583973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.164543 s ] [ CPU TIME: 3226647.238166 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 26260.192035 s ] [ CPU TIME: 3225968.187308 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 26260.175916 s ] [ CPU TIME: 3227956.334742 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 26260.237990 s ] [ CPU TIME: 3225400.881821 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 27.955757 GB ] [ VIRT MEM : 41.675266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.193226 s ] [ CPU TIME: 3223905.500644 s ] <<<<< .. + +.. >>>>> [ RES MEM : 27.863476 GB ] [ VIRT MEM : 41.588501 GB ] <<<<< .. +.. >>>>> [ RES MEM : 27.903927 GB ] [ VIRT MEM : 41.656712 GB ] <<<<< .. + Read n_states_diag +.. >>>>> [ WALL TIME: 26260.343086 s ] [ CPU TIME: 3228659.163030 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 26260.255831 s ] [ CPU TIME: 3225182.738888 s ] <<<<< .. + + Read n_states_diag + + +.. >>>>> [ RES MEM : 27.751034 GB ] [ VIRT MEM : 41.473282 GB ] <<<<< .. +.. >>>>> [ RES MEM : 27.766762 GB ] [ VIRT MEM : 41.475067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.263996 s ] [ CPU TIME: 3227860.402613 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 26260.227832 s ] [ CPU TIME: 3227496.792166 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 27.693024 GB ] [ VIRT MEM : 41.482262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.240453 s ] [ CPU TIME: 3225357.466142 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 36.70537686347961 +* Broadcast time 36.77964901924133 +* Broadcast time 36.80597782135010 + +.. >>>>> [ RES MEM : 27.622299 GB ] [ VIRT MEM : 41.354973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.342217 s ] [ CPU TIME: 3228920.495216 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 27.878994 GB ] [ VIRT MEM : 41.598080 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.232722 s ] [ CPU TIME: 3223323.506707 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 28.013752 GB ] [ VIRT MEM : 41.756386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26260.565167 s ] [ CPU TIME: 3221982.670394 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 + davidson.00000007 +* Broadcast time 35.70214915275574 + +.. >>>>> [ RES MEM : 32.440186 GB ] [ VIRT MEM : 52.326641 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.270399 s ] [ CPU TIME: 3359833.442400 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 35.79341101646423 +* Broadcast time 35.79343008995056 +* Broadcast time 35.79338502883911 + +* Broadcast time 35.79347395896912 +* Broadcast time 35.79345202445984 +* Broadcast time 35.79344606399536 +* Broadcast time 35.79358291625977 + + +* Broadcast time 35.79366087913513 + +* Broadcast time 35.79353213310242 +* Broadcast time 35.79364800453186 + +* Broadcast time 35.79355406761169 + + +.. >>>>> [ RES MEM : 32.492657 GB ] [ VIRT MEM : 52.310699 GB ] <<<<< .. +* Broadcast time 35.79366111755371 +.. >>>>> [ RES MEM : 32.560738 GB ] [ VIRT MEM : 52.335617 GB ] <<<<< .. +* Broadcast time 35.79373192787170 +.. >>>>> [ RES MEM : 32.573292 GB ] [ VIRT MEM : 52.342010 GB ] <<<<< .. + + +* Broadcast time 35.79343199729919 + +.. >>>>> [ WALL TIME: 27716.351091 s ] [ CPU TIME: 3358835.867908 s ] <<<<< .. + + +.. >>>>> [ WALL TIME: 27716.466812 s ] [ CPU TIME: 3361746.252024 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag +.. >>>>> [ WALL TIME: 27716.257615 s ] [ CPU TIME: 3358712.615390 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.561901 GB ] [ VIRT MEM : 52.353722 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.488541 GB ] [ VIRT MEM : 52.301254 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 32.514553 GB ] [ VIRT MEM : 52.324924 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.559402 GB ] [ VIRT MEM : 52.334732 GB ] <<<<< .. +* Broadcast time 35.79381608963013 +.. >>>>> [ WALL TIME: 27716.316006 s ] [ CPU TIME: 3360689.265560 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.523178 GB ] [ VIRT MEM : 52.339016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.317419 s ] [ CPU TIME: 3358144.766810 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 27716.300209 s ] [ CPU TIME: 3362225.355846 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.524014 GB ] [ VIRT MEM : 52.352211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.256928 s ] [ CPU TIME: 3355850.709884 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 27716.379626 s ] [ CPU TIME: 3358133.347167 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.532852 GB ] [ VIRT MEM : 52.360016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.450565 s ] [ CPU TIME: 3350404.502128 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.568127 GB ] [ VIRT MEM : 52.359211 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.488575 GB ] [ VIRT MEM : 52.368511 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.474865 GB ] [ VIRT MEM : 52.331043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.384146 s ] [ CPU TIME: 3359307.750199 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 27716.359255 s ] [ CPU TIME: 3360040.737758 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 27716.435193 s ] [ CPU TIME: 3360336.716443 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.230995 GB ] [ VIRT MEM : 52.324062 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.574993 GB ] [ VIRT MEM : 52.338299 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.122337 s ] [ CPU TIME: 3350177.867524 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 27716.270148 s ] [ CPU TIME: 3357702.212063 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 27716.348312 s ] [ CPU TIME: 3360632.416963 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 35.94768404960632 +* Broadcast time 35.94747185707092 + + +.. >>>>> [ RES MEM : 32.565639 GB ] [ VIRT MEM : 52.341808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.443046 s ] [ CPU TIME: 3354577.298788 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.546001 GB ] [ VIRT MEM : 52.339497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.397380 s ] [ CPU TIME: 3362626.381879 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 36.01047897338867 + +.. >>>>> [ RES MEM : 32.508892 GB ] [ VIRT MEM : 52.333164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27716.564845 s ] [ CPU TIME: 3362807.643890 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 + davidson.00000008 +* Broadcast time 40.47505688667297 +* Broadcast time 40.47498512268066 +* Broadcast time 40.47493910789490 +* Broadcast time 40.47502398490906 +* Broadcast time 40.47503185272217 +* Broadcast time 40.47512006759644 +* Broadcast time 40.47504186630249 +* Broadcast time 40.47508192062378 +* Broadcast time 40.47506880760193 +* Broadcast time 40.47506093978882 +* Broadcast time 40.47508788108826 +* Broadcast time 40.47518992424011 + + +* Broadcast time 40.47505903244019 + +* Broadcast time 40.47513103485107 + +* Broadcast time 40.47505784034729 + +* Broadcast time 40.47504997253418 + +* Broadcast time 40.47503209114075 + + + + + + + + + + +.. >>>>> [ RES MEM : 32.930801 GB ] [ VIRT MEM : 52.944145 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.862274 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.118568 s ] [ CPU TIME: 3469377.006615 s ] <<<<< .. + +.. >>>>> [ RES MEM : 32.942238 GB ] [ VIRT MEM : 52.956078 GB ] <<<<< .. + Read n_states_diag +.. >>>>> [ RES MEM : 32.883682 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.358061 s ] [ CPU TIME: 3479860.865548 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.879528 GB ] [ VIRT MEM : 52.969769 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.847324 GB ] [ VIRT MEM : 52.911865 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.882774 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.920380 GB ] [ VIRT MEM : 52.955639 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.901478 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.910858 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.253373 s ] [ CPU TIME: 3473657.781282 s ] <<<<< .. + +.. >>>>> [ RES MEM : 32.884342 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.862923 GB ] [ VIRT MEM : 52.919247 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.885143 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.916531 GB ] [ VIRT MEM : 52.966629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.266785 s ] [ CPU TIME: 3474111.731678 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.894695 GB ] [ VIRT MEM : 52.883602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.347757 s ] [ CPU TIME: 3476496.757906 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 29014.355049 s ] [ CPU TIME: 3479899.595394 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.923168 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.908436 GB ] [ VIRT MEM : 52.959232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.344609 s ] [ CPU TIME: 3477679.023887 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.447241 s ] [ CPU TIME: 3468494.878793 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.380314 s ] [ CPU TIME: 3476928.878371 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.254110 s ] [ CPU TIME: 3477071.559692 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.296950 s ] [ CPU TIME: 3480362.598567 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.312688 s ] [ CPU TIME: 3479927.966937 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.376144 s ] [ CPU TIME: 3477719.969792 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.239985 s ] [ CPU TIME: 3477785.112447 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 29014.314265 s ] [ CPU TIME: 3477870.614736 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.463593 s ] [ CPU TIME: 3478058.812121 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 29014.431061 s ] [ CPU TIME: 3477259.227772 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag +* Broadcast time 40.81723809242249 + +.. >>>>> [ RES MEM : 32.936474 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.627754 s ] [ CPU TIME: 3468882.042658 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 40.93958783149719 + +.. >>>>> [ RES MEM : 32.858425 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29014.809479 s ] [ CPU TIME: 3474482.919504 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 + davidson.00000009 +* Broadcast time 34.91594409942627 +* Broadcast time 34.91597890853882 +* Broadcast time 34.91598701477051 +* Broadcast time 34.91596579551697 +* Broadcast time 34.91608691215515 +* Broadcast time 34.91607403755188 +* Broadcast time 34.91562294960022 +* Broadcast time 34.91608309745789 +* Broadcast time 34.91606402397156 +* Broadcast time 34.91597604751587 +* Broadcast time 34.91595101356506 +* Broadcast time 34.91581606864929 +* Broadcast time 34.91601991653442 +* Broadcast time 34.91606998443604 +* Broadcast time 34.91600608825684 +* Broadcast time 34.91597199440002 +* Broadcast time 34.91633796691895 + +.. >>>>> [ RES MEM : 32.822422 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.110383 s ] [ CPU TIME: 3596126.676193 s ] <<<<< .. + + Read n_states_diag + + +.. >>>>> [ RES MEM : 32.903774 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.138785 s ] [ CPU TIME: 3590428.855998 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.876442 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.055569 s ] [ CPU TIME: 3594633.366479 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.859894 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.196473 s ] [ CPU TIME: 3590124.479030 s ] <<<<< .. + + Read n_states_diag + + +.. >>>>> [ RES MEM : 32.905739 GB ] [ VIRT MEM : 52.970505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.035083 s ] [ CPU TIME: 3590112.325218 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.951225 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30293.887111 s ] [ CPU TIME: 3582289.812383 s ] <<<<< .. + + Read n_states_diag + + + + + + +.. >>>>> [ RES MEM : 32.864017 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 30294.114126 s ] [ CPU TIME: 3587473.290628 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.891354 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.915161 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.840012 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.916817 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.054756 s ] [ CPU TIME: 3580033.611334 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 30294.117127 s ] [ CPU TIME: 3588250.726761 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 30294.232659 s ] [ CPU TIME: 3590676.532521 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 30294.023057 s ] [ CPU TIME: 3593424.417867 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.931847 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.866550 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.896324 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.216221 s ] [ CPU TIME: 3582306.584768 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 30294.127448 s ] [ CPU TIME: 3596125.463875 s ] <<<<< .. + + Read n_states_diag + + +.. >>>>> [ WALL TIME: 30294.083687 s ] [ CPU TIME: 3594497.173673 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.866177 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.082095 s ] [ CPU TIME: 3593707.735536 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.886528 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.145830 s ] [ CPU TIME: 3594389.474323 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.934616 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.009830 s ] [ CPU TIME: 3592395.236341 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 35.23425412178040 + +.. >>>>> [ RES MEM : 32.891113 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.409848 s ] [ CPU TIME: 3590706.867363 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 35.35635113716125 + +.. >>>>> [ RES MEM : 32.954979 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30294.438862 s ] [ CPU TIME: 3587064.993299 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 + davidson.00000010 +* Broadcast time 42.10331702232361 +* Broadcast time 42.10341906547546 +* Broadcast time 42.10343313217163 + + + +* Broadcast time 42.10336780548096 +* Broadcast time 42.10338878631592 +* Broadcast time 42.10339903831482 + + + +.. >>>>> [ RES MEM : 32.790657 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +* Broadcast time 42.10396599769592 +.. >>>>> [ RES MEM : 32.815193 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.840080 GB ] [ VIRT MEM : 52.959129 GB ] <<<<< .. +* Broadcast time 42.10385608673096 +.. >>>>> [ RES MEM : 32.724785 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +* Broadcast time 42.10396790504456 +* Broadcast time 42.10394716262817 +.. >>>>> [ RES MEM : 32.735081 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +* Broadcast time 42.10375285148621 +* Broadcast time 42.10374808311462 +* Broadcast time 42.10378289222717 +* Broadcast time 42.10383701324463 +* Broadcast time 42.10405206680298 +* Broadcast time 42.10329604148865 +* Broadcast time 42.10393214225769 +.. >>>>> [ RES MEM : 32.712276 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31551.333478 s ] [ CPU TIME: 3702311.086849 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 31551.214368 s ] [ CPU TIME: 3700054.141015 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 31551.316453 s ] [ CPU TIME: 3693832.172138 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 31551.228202 s ] [ CPU TIME: 3710433.137651 s ] <<<<< .. + + Read n_states_diag + + +.. >>>>> [ WALL TIME: 31551.167044 s ] [ CPU TIME: 3705467.393356 s ] <<<<< .. + + + + + + + + +.. >>>>> [ WALL TIME: 31551.224651 s ] [ CPU TIME: 3710342.055327 s ] <<<<< .. + +.. >>>>> [ RES MEM : 32.789276 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.884151 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31551.124175 s ] [ CPU TIME: 3707746.116935 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.879356 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. + Read n_states_diag +.. >>>>> [ RES MEM : 32.811771 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.782692 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.698719 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.807510 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.949272 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.758240 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.752243 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. + Read n_states_diag +.. >>>>> [ WALL TIME: 31551.301176 s ] [ CPU TIME: 3703952.912306 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 31551.123656 s ] [ CPU TIME: 3700079.785069 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 31551.155873 s ] [ CPU TIME: 3690541.906291 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 31551.182686 s ] [ CPU TIME: 3705138.315142 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 31551.110608 s ] [ CPU TIME: 3706125.949499 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 31550.989038 s ] [ CPU TIME: 3695863.564829 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 31551.184790 s ] [ CPU TIME: 3709069.473610 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 31551.218370 s ] [ CPU TIME: 3699838.870144 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag + Read n_states_diag +.. >>>>> [ RES MEM : 32.756824 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31551.246380 s ] [ CPU TIME: 3707100.621337 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 31551.250058 s ] [ CPU TIME: 3701734.713411 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 42.43098497390747 + +.. >>>>> [ RES MEM : 32.723522 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31551.542663 s ] [ CPU TIME: 3700438.485573 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 42.58721709251404 + +.. >>>>> [ RES MEM : 32.917820 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31551.620037 s ] [ CPU TIME: 3702880.904276 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 + davidson.00000011 +* Broadcast time 39.54109287261963 + +.. >>>>> [ RES MEM : 32.725758 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32821.577635 s ] [ CPU TIME: 3808270.829109 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 39.61756587028503 +* Broadcast time 39.61752295494080 +* Broadcast time 39.61760807037354 +* Broadcast time 39.61739897727966 +* Broadcast time 39.61787390708923 +* Broadcast time 39.61776208877563 +* Broadcast time 39.61777615547180 +* Broadcast time 39.61726689338684 +* Broadcast time 39.61767196655273 + +* Broadcast time 39.61760187149048 +* Broadcast time 39.61765289306641 + + +* Broadcast time 39.61787390708923 +* Broadcast time 39.61774086952209 +* Broadcast time 39.61765503883362 +* Broadcast time 39.61764287948608 +* Broadcast time 39.61769104003906 + + + + + + +.. >>>>> [ RES MEM : 32.793831 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. + + +.. >>>>> [ RES MEM : 32.838356 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.753815 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. + + + + + +.. >>>>> [ RES MEM : 32.748264 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.811317 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.652630 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.812542 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.778046 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.712460 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32821.461105 s ] [ CPU TIME: 3820619.489109 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.790455 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.747971 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32821.492964 s ] [ CPU TIME: 3802061.153663 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.519731 s ] [ CPU TIME: 3817996.611379 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.829613 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.788898 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.777100 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.775177 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.690506 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32821.552862 s ] [ CPU TIME: 3814832.075693 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.671310 s ] [ CPU TIME: 3813836.285816 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.638105 s ] [ CPU TIME: 3815104.763658 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 32821.552054 s ] [ CPU TIME: 3813278.063559 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.587063 s ] [ CPU TIME: 3816525.372849 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 32821.565591 s ] [ CPU TIME: 3822870.890002 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.460758 s ] [ CPU TIME: 3810759.520285 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.504675 s ] [ CPU TIME: 3815870.729100 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.326159 s ] [ CPU TIME: 3806481.387737 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.473826 s ] [ CPU TIME: 3813980.021027 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.522006 s ] [ CPU TIME: 3822664.154073 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.555567 s ] [ CPU TIME: 3812130.338299 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 32821.562316 s ] [ CPU TIME: 3823193.887867 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag + Read n_states_diag +* Broadcast time 39.72777795791626 + +.. >>>>> [ RES MEM : 32.775391 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32821.693341 s ] [ CPU TIME: 3821889.863217 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 39.78410315513611 + +.. >>>>> [ RES MEM : 32.840435 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32821.614196 s ] [ CPU TIME: 3816386.229068 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 + davidson.00000012 +* Broadcast time 42.44908118247986 + +.. >>>>> [ RES MEM : 32.836716 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.198759 s ] [ CPU TIME: 3925355.863291 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 42.52125000953674 +* Broadcast time 42.52128100395203 +* Broadcast time 42.52102804183960 +* Broadcast time 42.52130603790283 +* Broadcast time 42.52129697799683 +* Broadcast time 42.52099514007568 +* Broadcast time 42.52134609222412 +* Broadcast time 42.52108597755432 +* Broadcast time 42.52141880989075 + +* Broadcast time 42.52113509178162 +* Broadcast time 42.52139377593994 +* Broadcast time 42.52140903472900 + + +* Broadcast time 42.52112293243408 + + +* Broadcast time 42.52141213417053 + + + + +* Broadcast time 42.52145600318909 + + + + +* Broadcast time 42.52135896682739 + +.. >>>>> [ RES MEM : 32.615173 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.812893 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 32.760513 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.757217 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.797283 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.060967 s ] [ CPU TIME: 3936173.169113 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 34110.161975 s ] [ CPU TIME: 3937680.278575 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.833778 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.151878 s ] [ CPU TIME: 3926379.769894 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.868603 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.814281 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34109.925596 s ] [ CPU TIME: 3918075.986199 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.781334 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.237847 s ] [ CPU TIME: 3928367.525574 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.680534 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.186455 s ] [ CPU TIME: 3930210.999072 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 34110.060353 s ] [ CPU TIME: 3925727.222406 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.773281 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.844147 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.777039 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.182840 s ] [ CPU TIME: 3937248.226211 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 34110.121741 s ] [ CPU TIME: 3937682.482286 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 34110.104521 s ] [ CPU TIME: 3927124.015834 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 34110.092509 s ] [ CPU TIME: 3914880.980600 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 34110.119283 s ] [ CPU TIME: 3931619.760809 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.818794 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.073186 s ] [ CPU TIME: 3924508.106154 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.774963 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.253915 s ] [ CPU TIME: 3925018.179497 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.777058 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.165375 s ] [ CPU TIME: 3935114.314988 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 34110.152396 s ] [ CPU TIME: 3926226.311955 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 42.54633998870850 + +.. >>>>> [ RES MEM : 32.784416 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.180236 s ] [ CPU TIME: 3925130.039684 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 42.57568693161011 + +.. >>>>> [ RES MEM : 32.850990 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34110.101878 s ] [ CPU TIME: 3931085.059769 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 + davidson.00000013 +* Broadcast time 44.03363394737244 + +.. >>>>> [ RES MEM : 32.844040 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.698807 s ] [ CPU TIME: 4035112.888526 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 44.10973501205444 +* Broadcast time 44.10970997810364 +* Broadcast time 44.10978698730469 +* Broadcast time 44.10965704917908 +* Broadcast time 44.10974597930908 +* Broadcast time 44.10973095893860 +* Broadcast time 44.10977482795715 +* Broadcast time 44.10978198051453 +* Broadcast time 44.10981893539429 +* Broadcast time 44.10982799530029 +* Broadcast time 44.10978698730469 +* Broadcast time 44.10988497734070 +* Broadcast time 44.10979890823364 +* Broadcast time 44.10972785949707 +* Broadcast time 44.10976195335388 +* Broadcast time 44.10982894897461 + + + + +.. >>>>> [ RES MEM : 32.799854 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.658681 s ] [ CPU TIME: 4038206.685789 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.783878 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. + + +.. >>>>> [ WALL TIME: 35403.665304 s ] [ CPU TIME: 4053153.763373 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.853245 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.741423 s ] [ CPU TIME: 4041677.258293 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.681686 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.669323 s ] [ CPU TIME: 4048731.843396 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.874260 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.771908 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.858681 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 35403.576456 s ] [ CPU TIME: 4036441.337003 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 35403.551524 s ] [ CPU TIME: 4047835.057840 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.815281 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.689965 s ] [ CPU TIME: 4041196.335423 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.816525 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.429213 s ] [ CPU TIME: 4030716.814806 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 35403.686898 s ] [ CPU TIME: 4049857.222664 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.785622 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. + + + + + + +.. >>>>> [ WALL TIME: 35403.623863 s ] [ CPU TIME: 4047114.345012 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.810856 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.786976 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.768860 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.882805 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.813965 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.880932 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.626681 s ] [ CPU TIME: 4051975.844567 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 35403.658058 s ] [ CPU TIME: 4041022.476989 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 35403.658296 s ] [ CPU TIME: 4041565.524637 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 35403.565976 s ] [ CPU TIME: 4038173.515929 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 35403.610166 s ] [ CPU TIME: 4039572.654458 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 35403.597849 s ] [ CPU TIME: 4027873.103033 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 44.11988210678101 + +.. >>>>> [ RES MEM : 32.832619 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.573840 s ] [ CPU TIME: 4051456.729475 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 44.18031311035156 + +.. >>>>> [ RES MEM : 32.854015 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35403.827150 s ] [ CPU TIME: 4038803.649789 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 + davidson.00000014 +* Broadcast time 42.57450604438782 +* Broadcast time 42.57394123077393 +* Broadcast time 42.57446503639221 + +* Broadcast time 42.57400107383728 +* Broadcast time 42.57443690299988 +* Broadcast time 42.57401299476624 +* Broadcast time 42.57399892807007 +* Broadcast time 42.57469201087952 +* Broadcast time 42.57475495338440 +* Broadcast time 42.57404303550720 +* Broadcast time 42.57452297210693 + +.. >>>>> [ RES MEM : 32.784645 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. + +* Broadcast time 42.57465004920959 + + + +* Broadcast time 42.57463693618774 +* Broadcast time 42.57453894615173 + +* Broadcast time 42.57480406761169 + + +* Broadcast time 42.57460713386536 + +* Broadcast time 42.57494306564331 + + + + + + +.. >>>>> [ WALL TIME: 36705.627950 s ] [ CPU TIME: 4155550.834704 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.753185 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.767506 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.631000 s ] [ CPU TIME: 4150794.083098 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 36705.662149 s ] [ CPU TIME: 4153467.678367 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.809975 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.891693 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.872128 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.847233 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.536348 s ] [ CPU TIME: 4150292.383129 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.856247 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.858421 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.658576 s ] [ CPU TIME: 4165504.981230 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.860390 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.778023 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.641594 s ] [ CPU TIME: 4161168.894925 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.814884 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.627904 s ] [ CPU TIME: 4154783.917481 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.852810 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.713837 s ] [ CPU TIME: 4155597.529034 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.755962 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.568259 s ] [ CPU TIME: 4142889.494746 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 36705.523678 s ] [ CPU TIME: 4163619.493031 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.782291 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.746920 s ] [ CPU TIME: 4148352.648750 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 36705.597501 s ] [ CPU TIME: 4165696.960688 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 36705.729854 s ] [ CPU TIME: 4152340.394419 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 36705.595246 s ] [ CPU TIME: 4161353.888703 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.784786 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.638184 s ] [ CPU TIME: 4168554.416863 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 36705.537045 s ] [ CPU TIME: 4166214.421679 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.779858 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.580008 s ] [ CPU TIME: 4155847.424937 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 42.72088503837585 + +.. >>>>> [ RES MEM : 32.752777 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.694714 s ] [ CPU TIME: 4149094.769469 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 42.78390312194824 + +.. >>>>> [ RES MEM : 32.882286 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36705.611083 s ] [ CPU TIME: 4142921.897548 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 + davidson.00000015 +* Broadcast time 35.99990320205688 + +* Broadcast time 36.00012803077698 +* Broadcast time 35.99984097480774 +* Broadcast time 36.00018000602722 +* Broadcast time 36.00006198883057 +* Broadcast time 36.00005483627319 +* Broadcast time 36.00014185905457 + +* Broadcast time 36.00019407272339 +* Broadcast time 36.00026822090149 +* Broadcast time 36.00013113021851 +* Broadcast time 35.99996900558472 +* Broadcast time 36.00021600723267 +* Broadcast time 36.00011992454529 + + + + +* Broadcast time 36.00020503997803 + + + +* Broadcast time 36.00026702880859 + + + + + +.. >>>>> [ RES MEM : 32.744602 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 32.717415 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.808884 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.619698 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.180076 s ] [ CPU TIME: 4273697.872258 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.721794 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.176873 s ] [ CPU TIME: 4282278.045327 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 38007.285786 s ] [ CPU TIME: 4259721.182737 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.888554 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.752972 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.781162 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.824333 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.789360 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.170085 s ] [ CPU TIME: 4266610.369110 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 38007.268667 s ] [ CPU TIME: 4264978.601796 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.765984 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.167069 s ] [ CPU TIME: 4269413.853399 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 38007.118794 s ] [ CPU TIME: 4270985.726051 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.844398 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.816792 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.772808 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.197504 s ] [ CPU TIME: 4280226.858051 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag +.. >>>>> [ WALL TIME: 38007.136455 s ] [ CPU TIME: 4277305.099879 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 38007.134236 s ] [ CPU TIME: 4272909.547370 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.711445 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.087727 s ] [ CPU TIME: 4262186.903817 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 38007.076205 s ] [ CPU TIME: 4280494.871284 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 38007.062625 s ] [ CPU TIME: 4277407.634856 s ] <<<<< .. + + Read n_states_diag + Read n_states_diag +.. >>>>> [ WALL TIME: 38006.940393 s ] [ CPU TIME: 4256885.660889 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 38007.075446 s ] [ CPU TIME: 4263258.817173 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 36.00182008743286 + +.. >>>>> [ RES MEM : 32.747139 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.168521 s ] [ CPU TIME: 4269654.591696 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 36.00468802452087 + +.. >>>>> [ RES MEM : 32.823223 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.111528 s ] [ CPU TIME: 4255329.350618 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 36.15135312080383 + +.. >>>>> [ RES MEM : 32.769779 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.352251 s ] [ CPU TIME: 4267425.143409 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 36.20818901062012 + +.. >>>>> [ RES MEM : 32.815975 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38007.460568 s ] [ CPU TIME: 4272247.654051 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 + davidson.00000016 +* Broadcast time 44.50817513465881 +* Broadcast time 44.50821709632874 +* Broadcast time 44.50831985473633 +* Broadcast time 44.50827407836914 +* Broadcast time 44.50834083557129 + +* Broadcast time 44.50841116905212 +* Broadcast time 44.50830698013306 + + +* Broadcast time 44.50839805603027 +* Broadcast time 44.50827097892761 +* Broadcast time 44.50809216499329 +* Broadcast time 44.50838899612427 +* Broadcast time 44.50838398933411 + +* Broadcast time 44.50831198692322 + + +* Broadcast time 44.50853419303894 + + +* Broadcast time 44.50843501091003 +* Broadcast time 44.50853681564331 +* Broadcast time 44.50853514671326 + + + +.. >>>>> [ RES MEM : 32.758652 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.611009 s ] [ CPU TIME: 4397199.457006 s ] <<<<< .. + + + Read n_states_diag +.. >>>>> [ RES MEM : 32.831215 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.718010 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.659214 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.820855 s ] [ CPU TIME: 4371282.570394 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 39307.715182 s ] [ CPU TIME: 4387407.591875 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.816296 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.861412 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.653832 s ] [ CPU TIME: 4386973.766697 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.791386 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.736166 s ] [ CPU TIME: 4380023.295063 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.805630 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.642073 s ] [ CPU TIME: 4371700.182058 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 39307.787856 s ] [ CPU TIME: 4388002.855660 s ] <<<<< .. + +.. >>>>> [ RES MEM : 32.795582 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 39307.671341 s ] [ CPU TIME: 4390425.052055 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.788280 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. + Read n_states_diag +.. >>>>> [ WALL TIME: 39307.597624 s ] [ CPU TIME: 4390714.809289 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.743359 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.702036 s ] [ CPU TIME: 4381978.769170 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.784058 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.622705 s ] [ CPU TIME: 4375424.296694 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 39307.732538 s ] [ CPU TIME: 4392853.401177 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.808453 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.610517 s ] [ CPU TIME: 4376264.648462 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.747524 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.804000 s ] [ CPU TIME: 4377219.861717 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.748051 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.669609 s ] [ CPU TIME: 4385757.577725 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.732525 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.783558 s ] [ CPU TIME: 4383447.232745 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.740688 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.814362 s ] [ CPU TIME: 4397163.891381 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 44.62029290199280 + +.. >>>>> [ RES MEM : 32.852413 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.590787 s ] [ CPU TIME: 4372712.180193 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 44.66341590881348 + +.. >>>>> [ RES MEM : 32.829834 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39307.860148 s ] [ CPU TIME: 4379408.870674 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 + davidson.00000017 +* Broadcast time 39.98344302177429 +* Broadcast time 40.09171509742737 +* Broadcast time 40.09193515777588 +* Broadcast time 40.09154200553894 +* Broadcast time 40.09217596054077 +* Broadcast time 40.09221911430359 +* Broadcast time 40.09212183952332 +* Broadcast time 40.09222316741943 +* Broadcast time 40.09175181388855 +* Broadcast time 40.09212279319763 +* Broadcast time 40.09161591529846 +* Broadcast time 40.09178900718689 +* Broadcast time 40.09252214431763 +* Broadcast time 40.09231901168823 +* Broadcast time 40.09237885475159 +* Broadcast time 40.09180283546448 +* Broadcast time 40.09247398376465 + + +.. >>>>> [ RES MEM : 32.737785 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 40618.565414 s ] [ CPU TIME: 4496080.400135 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.826851 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.338912 s ] [ CPU TIME: 4490032.475146 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.782463 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.575547 s ] [ CPU TIME: 4509666.165049 s ] <<<<< .. + + Read n_states_diag + + +.. >>>>> [ RES MEM : 32.628498 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 32.817604 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 40618.477120 s ] [ CPU TIME: 4512169.806999 s ] <<<<< .. + + Read n_states_diag + + + + +.. >>>>> [ WALL TIME: 40618.488736 s ] [ CPU TIME: 4488023.461862 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.797180 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.843075 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.823475 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.834770 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.581690 s ] [ CPU TIME: 4499264.399772 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 40618.670608 s ] [ CPU TIME: 4488139.758209 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.794670 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.821262 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.571687 s ] [ CPU TIME: 4495492.875755 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 40618.687704 s ] [ CPU TIME: 4482226.502520 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.806541 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.603161 s ] [ CPU TIME: 4491984.057032 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.845032 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 40618.599106 s ] [ CPU TIME: 4508932.843088 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 40618.538185 s ] [ CPU TIME: 4503206.784677 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 40618.654844 s ] [ CPU TIME: 4501244.002186 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.839592 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.701260 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.521224 s ] [ CPU TIME: 4501293.410965 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.602238 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.477786 s ] [ CPU TIME: 4487578.126419 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 40618.569684 s ] [ CPU TIME: 4494323.951004 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 32.855770 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.511498 s ] [ CPU TIME: 4486814.206897 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 40.17005300521851 + +.. >>>>> [ RES MEM : 32.758640 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.614449 s ] [ CPU TIME: 4496063.348207 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 40.27092409133911 + +.. >>>>> [ RES MEM : 32.842861 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40618.673094 s ] [ CPU TIME: 4505781.532914 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 + davidson.00000018 +* Broadcast time 41.82870388031006 +* Broadcast time 41.82878899574280 +* Broadcast time 41.82882118225098 +* Broadcast time 41.82875704765320 + + +* Broadcast time 41.82876205444336 +* Broadcast time 41.82886505126953 +* Broadcast time 41.82896518707275 +* Broadcast time 41.82882285118103 +* Broadcast time 41.82889795303345 + +* Broadcast time 41.82888221740723 +* Broadcast time 41.82891392707825 +* Broadcast time 41.82895803451538 +* Broadcast time 41.82906603813171 +* Broadcast time 41.82889103889465 + + + + + + + + + + +* Broadcast time 41.82879090309143 +.. >>>>> [ RES MEM : 32.837616 GB ] [ VIRT MEM : 52.954586 GB ] <<<<< .. + +.. >>>>> [ RES MEM : 32.842075 GB ] [ VIRT MEM : 52.927929 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.800514 GB ] [ VIRT MEM : 52.941578 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.769623 GB ] [ VIRT MEM : 52.920494 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.797356 GB ] [ VIRT MEM : 52.821747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41941.944776 s ] [ CPU TIME: 4607460.580796 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 41942.030579 s ] [ CPU TIME: 4614264.253999 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.707928 GB ] [ VIRT MEM : 52.894047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41941.975255 s ] [ CPU TIME: 4622157.107636 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 41941.958027 s ] [ CPU TIME: 4615868.925076 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.828911 GB ] [ VIRT MEM : 52.887943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41941.912471 s ] [ CPU TIME: 4607806.317476 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 41942.063668 s ] [ CPU TIME: 4593328.226763 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 41.82939910888672 +.. >>>>> [ RES MEM : 32.824001 GB ] [ VIRT MEM : 52.960911 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.798504 GB ] [ VIRT MEM : 52.913952 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.864124 GB ] [ VIRT MEM : 52.925125 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.759422 GB ] [ VIRT MEM : 52.913815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41941.896543 s ] [ CPU TIME: 4614549.156600 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.811192 GB ] [ VIRT MEM : 52.885551 GB ] <<<<< .. +.. >>>>> [ RES MEM : 32.851509 GB ] [ VIRT MEM : 52.968578 GB ] <<<<< .. +* Broadcast time 41.82890415191650 + +.. >>>>> [ RES MEM : 32.821651 GB ] [ VIRT MEM : 52.946133 GB ] <<<<< .. + +.. >>>>> [ WALL TIME: 41942.046483 s ] [ CPU TIME: 4600622.463648 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 41941.884887 s ] [ CPU TIME: 4601457.846791 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.855469 GB ] [ VIRT MEM : 52.958027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41941.853279 s ] [ CPU TIME: 4600508.305649 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 41941.913982 s ] [ CPU TIME: 4618152.717754 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ WALL TIME: 41941.840395 s ] [ CPU TIME: 4619745.586384 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.719193 GB ] [ VIRT MEM : 52.973640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41941.865773 s ] [ CPU TIME: 4602136.913882 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 41941.954962 s ] [ CPU TIME: 4623398.115871 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 41941.948019 s ] [ CPU TIME: 4606899.369726 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ RES MEM : 32.807529 GB ] [ VIRT MEM : 52.911629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41941.854109 s ] [ CPU TIME: 4630346.754838 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ WALL TIME: 41941.945072 s ] [ CPU TIME: 4609913.029289 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 41.93652391433716 + +.. >>>>> [ RES MEM : 32.886917 GB ] [ VIRT MEM : 52.951389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41941.825783 s ] [ CPU TIME: 4606044.056685 s ] <<<<< .. + + Read n_states_diag +* Broadcast time 41.98900413513184 + +.. >>>>> [ RES MEM : 32.840828 GB ] [ VIRT MEM : 52.877285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41942.139478 s ] [ CPU TIME: 4604172.181592 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + 0 : Davidson done + ---------- + pt2.00000019 + Using 1/c_max^2 weight in selection + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + pt2.00000019 + Using 1/c_max^2 weight in selection + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + pt2.00000019 + Using 1/c_max^2 weight in selection + pt2.00000019 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + # Total weight 1.000000 + # Total weight 1.000000 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + # Total weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 35.182938 GB ] [ VIRT MEM : 55.551765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.147980 s ] [ CPU TIME: 4713760.538468 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.132221 GB ] [ VIRT MEM : 55.399872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.268053 s ] [ CPU TIME: 4719417.613815 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.185917 GB ] [ VIRT MEM : 55.466068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.198179 s ] [ CPU TIME: 4744840.794285 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.135952 GB ] [ VIRT MEM : 55.546703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.193183 s ] [ CPU TIME: 4734330.827592 s ] <<<<< .. + +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.182938 GB ] [ VIRT MEM : 55.551765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.225283 s ] [ CPU TIME: 4713760.612022 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.175175 GB ] [ VIRT MEM : 55.532711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.394972 s ] [ CPU TIME: 4728031.246491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.034397 GB ] [ VIRT MEM : 55.539036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.426473 s ] [ CPU TIME: 4714788.923829 s ] <<<<< .. + +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.132221 GB ] [ VIRT MEM : 55.399872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.341592 s ] [ CPU TIME: 4719417.683837 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.185623 GB ] [ VIRT MEM : 55.455410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.390647 s ] [ CPU TIME: 4720348.115444 s ] <<<<< .. + +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.185917 GB ] [ VIRT MEM : 55.466068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.272837 s ] [ CPU TIME: 4744840.868623 s ] <<<<< .. + +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.135952 GB ] [ VIRT MEM : 55.546703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.275642 s ] [ CPU TIME: 4734330.900324 s ] <<<<< .. + +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.175175 GB ] [ VIRT MEM : 55.532711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.467512 s ] [ CPU TIME: 4728031.318796 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.130573 GB ] [ VIRT MEM : 55.463676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.352923 s ] [ CPU TIME: 4734541.559734 s ] <<<<< .. + +* Number of selectors 83885998 + +.. >>>>> [ RES MEM : 35.134220 GB ] [ VIRT MEM : 55.519703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.424593 s ] [ CPU TIME: 4739757.867196 s ] <<<<< .. + +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.034397 GB ] [ VIRT MEM : 55.539036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.500899 s ] [ CPU TIME: 4714788.997072 s ] <<<<< .. + +* Broadcast time 39.45769715309143 + +.. >>>>> [ RES MEM : 35.140064 GB ] [ VIRT MEM : 55.524258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.406820 s ] [ CPU TIME: 4718313.639067 s ] <<<<< .. + +* Number of generators 58499127 +* Number of selectors 83885998 + +.. >>>>> [ RES MEM : 35.133045 GB ] [ VIRT MEM : 55.472172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.448337 s ] [ CPU TIME: 4731664.294322 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.185623 GB ] [ VIRT MEM : 55.455410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.473457 s ] [ CPU TIME: 4720348.187259 s ] <<<<< .. + + +* Broadcast time 39.49699616432190 +.. >>>>> [ RES MEM : 35.158058 GB ] [ VIRT MEM : 55.503250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.378819 s ] [ CPU TIME: 4714261.156486 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.170895 GB ] [ VIRT MEM : 55.506054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.567944 s ] [ CPU TIME: 4705231.092682 s ] <<<<< .. + +* Number of selectors 83885998 +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.130573 GB ] [ VIRT MEM : 55.463676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.426024 s ] [ CPU TIME: 4734541.632533 s ] <<<<< .. + +* Broadcast time 39.51556897163391 +* Number of generators 58499127 +* Number of selectors 83885998 +* Number of selectors 83885998 + +.. >>>>> [ RES MEM : 35.134220 GB ] [ VIRT MEM : 55.519703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.506015 s ] [ CPU TIME: 4739757.939139 s ] <<<<< .. + +* Broadcast time 39.53434801101685 +* Broadcast time 39.53421092033386 +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.140064 GB ] [ VIRT MEM : 55.524258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.483578 s ] [ CPU TIME: 4718313.715540 s ] <<<<< .. + +* Number of selectors 83885998 +* Broadcast time 39.55284690856934 +* Number of generators 58499127 +* Number of generators 58499127 + + +.. >>>>> [ RES MEM : 35.158058 GB ] [ VIRT MEM : 55.503250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.452748 s ] [ CPU TIME: 4714261.229529 s ] <<<<< .. + +.. >>>>> [ RES MEM : 35.133045 GB ] [ VIRT MEM : 55.472172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.526195 s ] [ CPU TIME: 4731664.367260 s ] <<<<< .. + +* Number of selectors 83885998 +* Broadcast time 39.59022617340088 +* Number of selectors 83885998 +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.170895 GB ] [ VIRT MEM : 55.506054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.668960 s ] [ CPU TIME: 4705231.187452 s ] <<<<< .. + +* Broadcast time 39.60890102386475 +* Number of selectors 83885998 +* Number of selectors 83885998 +* Broadcast time 39.62806606292725 +* Broadcast time 39.62808609008789 + +.. >>>>> [ RES MEM : 35.168480 GB ] [ VIRT MEM : 55.489754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.577746 s ] [ CPU TIME: 4725380.335371 s ] <<<<< .. + +* Number of selectors 83885998 +* Broadcast time 39.65745902061462 +* Number of selectors 83885998 + +.. >>>>> [ RES MEM : 35.100128 GB ] [ VIRT MEM : 55.491940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.610513 s ] [ CPU TIME: 4736267.904500 s ] <<<<< .. + +* Broadcast time 39.65872502326965 + +.. >>>>> [ RES MEM : 35.125607 GB ] [ VIRT MEM : 55.492077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.595550 s ] [ CPU TIME: 4726723.495774 s ] <<<<< .. + +* Number of selectors 83885998 +* Broadcast time 39.70391082763672 + +.. >>>>> [ RES MEM : 35.231129 GB ] [ VIRT MEM : 55.529514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.419319 s ] [ CPU TIME: 4721023.505556 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.210636 GB ] [ VIRT MEM : 55.536152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.561133 s ] [ CPU TIME: 4714809.450814 s ] <<<<< .. + +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.168480 GB ] [ VIRT MEM : 55.489754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.665686 s ] [ CPU TIME: 4725380.417981 s ] <<<<< .. + +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.100128 GB ] [ VIRT MEM : 55.491940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.680699 s ] [ CPU TIME: 4736267.974431 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 35.114483 GB ] [ VIRT MEM : 55.498619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.675238 s ] [ CPU TIME: 4722950.125218 s ] <<<<< .. + +* Number of generators 58499127 +* Number of generators 58499127 +* Number of generators 58499127 + + + +.. >>>>> [ RES MEM : 35.210636 GB ] [ VIRT MEM : 55.536152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.635233 s ] [ CPU TIME: 4714809.520455 s ] <<<<< .. + +.. >>>>> [ RES MEM : 35.125607 GB ] [ VIRT MEM : 55.492077 GB ] <<<<< .. +.. >>>>> [ RES MEM : 35.231129 GB ] [ VIRT MEM : 55.529514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.678565 s ] [ CPU TIME: 4726723.565337 s ] <<<<< .. + +.. >>>>> [ WALL TIME: 43793.500427 s ] [ CPU TIME: 4721023.577418 s ] <<<<< .. + +* Number of selectors 83885998 +* Broadcast time 39.81040501594543 +* Number of selectors 83885998 +* Broadcast time 39.81174707412720 +* Number of generators 58499127 + +.. >>>>> [ RES MEM : 35.114483 GB ] [ VIRT MEM : 55.498619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43793.757716 s ] [ CPU TIME: 4722950.198272 s ] <<<<< .. + +* Number of selectors 83885998 +* Number of selectors 83885998 +* Number of selectors 83885998 +* Broadcast time 39.86984515190125 +* Broadcast time 39.87019205093384 +* Broadcast time 39.87086701393127 +* Number of selectors 83885998 +* Broadcast time 39.94413399696350 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* pt2_n_tasks_max 870 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique beta determinants 2496369 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 +* Number of unique alpha determinants 2496497 + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.124851 GB ] [ VIRT MEM : 53.740871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43845.462465 s ] [ CPU TIME: 4736260.603195 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.079754 GB ] [ VIRT MEM : 53.716793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.098089 s ] [ CPU TIME: 4741680.023226 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.116295 GB ] [ VIRT MEM : 53.732178 GB ] <<<<< .. + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 +.. >>>>> [ WALL TIME: 43846.236993 s ] [ CPU TIME: 4716709.745553 s ] <<<<< .. + + Read n_states_diag + +.. >>>>> [ RES MEM : 40.052227 GB ] [ VIRT MEM : 53.663086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.148864 s ] [ CPU TIME: 4733591.538013 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.059696 GB ] [ VIRT MEM : 53.595341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.253134 s ] [ CPU TIME: 4721331.460518 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.094509 GB ] [ VIRT MEM : 53.658073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.250477 s ] [ CPU TIME: 4736453.886173 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.106377 GB ] [ VIRT MEM : 53.659660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.212937 s ] [ CPU TIME: 4746751.538405 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.125145 GB ] [ VIRT MEM : 53.695145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.271229 s ] [ CPU TIME: 4716182.744355 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.094360 GB ] [ VIRT MEM : 53.652885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.411453 s ] [ CPU TIME: 4722296.323964 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.075012 GB ] [ VIRT MEM : 53.684143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.488633 s ] [ CPU TIME: 4727302.929629 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.102657 GB ] [ VIRT MEM : 53.742680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.414976 s ] [ CPU TIME: 4715698.652898 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.141388 GB ] [ VIRT MEM : 53.721539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.305268 s ] [ CPU TIME: 4722935.932775 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.072124 GB ] [ VIRT MEM : 53.720623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.590905 s ] [ CPU TIME: 4720265.526314 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.112705 GB ] [ VIRT MEM : 53.723625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.757706 s ] [ CPU TIME: 4729943.108897 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.039036 GB ] [ VIRT MEM : 53.686741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43846.980120 s ] [ CPU TIME: 4738195.575089 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.062820 GB ] [ VIRT MEM : 53.696491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43847.005441 s ] [ CPU TIME: 4724870.214113 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.078194 GB ] [ VIRT MEM : 53.685173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43847.054079 s ] [ CPU TIME: 4728653.269450 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.112133 GB ] [ VIRT MEM : 53.702930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43847.363879 s ] [ CPU TIME: 4707163.992118 s ] <<<<< .. + + Read n_states_diag + N_det 83886080 + N_det_generators 83885998 + N_det_selectors 83885998 + pt2_e0_denominator -508.353858444926 + pt2_stoch_istate 1 + state_average_weight 1.00000000000000 + selection_weight 1.00000000000000 + Number of threads 128 + Running PT2 + +.. >>>>> [ RES MEM : 40.138363 GB ] [ VIRT MEM : 53.729286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43847.213576 s ] [ CPU TIME: 4716714.960854 s ] <<<<< .. + + Read n_states_diag diff --git a/output/thiophene.fci.out b/output/thiophene.fci.out new file mode 100644 index 0000000..caa71f9 --- /dev/null +++ b/output/thiophene.fci.out @@ -0,0 +1,4686 @@ +Master : irene6275 +Slaves : irene6276,irene6279,irene6289,irene6277 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform thiophene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:33:07 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : thiophene + + +Task server running : tcp://10.131.16.178:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000233 s ] [ CPU TIME: 0.025662 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097464 s ] [ CPU TIME: 0.277789 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188405 s ] [ CPU TIME: 11.828908 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190369 s ] [ CPU TIME: 12.079018 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.191685 s ] [ CPU TIME: 12.246777 s ] <<<<< .. + + AO map initialized : 12253725 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195728 s ] [ CPU TIME: 12.754573 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196452 s ] [ CPU TIME: 12.846805 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016754 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.197524 s ] [ CPU TIME: 12.983905 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016872 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216579 s ] [ CPU TIME: 15.357650 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226779 s ] [ CPU TIME: 16.632314 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232091 s ] [ CPU TIME: 17.236776 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.233358 s ] [ CPU TIME: 17.398404 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017147 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.264378 s ] [ CPU TIME: 21.331701 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019623 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.331650 s ] [ CPU TIME: 25.980896 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.334105 s ] [ CPU TIME: 26.297706 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.354704 s ] [ CPU TIME: 28.914317 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.362592 s ] [ CPU TIME: 29.917000 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.754223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.425598 s ] [ CPU TIME: 37.919213 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.234796 -0.052169 +C 6.000000 0.000000 -1.234796 -0.052169 +C 6.000000 0.000000 0.711065 -1.313935 +C 6.000000 0.000000 -0.711065 -1.313935 +S 16.000000 0.000000 0.000000 1.149641 +H 1.000000 0.000000 2.270319 0.235893 +H 1.000000 0.000000 -2.270319 0.235893 +H 1.000000 0.000000 1.316382 -2.205444 +H 1.000000 0.000000 -1.316382 -2.205444 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0748 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 75.8041572570801 MB + Number of AO integrals : 6444674 + cpu time : 396.698841000000 s + wall time : 3.28780698776245 s ( x 120.657581931224 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117458 GB ] [ VIRT MEM : 8.907005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.481354 s ] [ CPU TIME: 408.984516 s ] <<<<< .. + + Read mo_coef + Buffers : 28.68890 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.734978 GB ] [ VIRT MEM : 11.350822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.645735 s ] [ CPU TIME: 420.102765 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.734978 GB ] [ VIRT MEM : 11.350822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.646709 s ] [ CPU TIME: 420.230118 s ] <<<<< .. + + 22.22222 % in 2.13204908370972 s 78.7250862121582 MB + Molecular integrals provided: + Size of MO map 97.7844009399414 MB + Number of MO integrals: 5235899 + cpu time : 260.226133000000 s + wall time : 2.75877404212952 s ( x 94.3267295639514 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.485249 GB ] [ VIRT MEM : 9.389202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.250838 s ] [ CPU TIME: 670.758153 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.485249 GB ] [ VIRT MEM : 9.389202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.266329 s ] [ CPU TIME: 672.724135 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.485249 GB ] [ VIRT MEM : 9.389202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.296559 s ] [ CPU TIME: 676.566579 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.485249 GB ] [ VIRT MEM : 9.389202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.297336 s ] [ CPU TIME: 676.664840 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.641453 GB ] [ VIRT MEM : 9.561081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.394407 s ] [ CPU TIME: 689.085814 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.680466 GB ] [ VIRT MEM : 9.604053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.414524 s ] [ CPU TIME: 691.651386 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.680466 GB ] [ VIRT MEM : 9.604053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.415315 s ] [ CPU TIME: 691.754297 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.373695 GB ] [ VIRT MEM : 11.725826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.572649 s ] [ CPU TIME: 711.889701 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.373695 GB ] [ VIRT MEM : 11.725826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.573425 s ] [ CPU TIME: 711.992854 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.373695 GB ] [ VIRT MEM : 11.725826 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.575140 s ] [ CPU TIME: 712.211261 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.380558 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.599899 s ] [ CPU TIME: 715.363334 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.380558 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.624829 s ] [ CPU TIME: 718.554233 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.380558 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.625765 s ] [ CPU TIME: 718.673762 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381119 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.652938 s ] [ CPU TIME: 722.150983 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381119 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.655899 s ] [ CPU TIME: 722.528056 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.381119 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.656136 s ] [ CPU TIME: 722.559067 s ] <<<<< .. + +* Nuclear repulsion energy 202.7006506490766 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381119 GB ] [ VIRT MEM : 11.785934 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.656983 s ] [ CPU TIME: 722.664807 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674007 GB ] [ VIRT MEM : 12.108219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.822171 s ] [ CPU TIME: 743.734306 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.108353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.167709 s ] [ CPU TIME: 779.424298 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.169011 s ] [ CPU TIME: 779.590246 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.171022 s ] [ CPU TIME: 779.846046 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.172014 s ] [ CPU TIME: 779.972358 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.172991 s ] [ CPU TIME: 780.096743 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.173744 s ] [ CPU TIME: 780.192924 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.174923 s ] [ CPU TIME: 780.342964 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.175650 s ] [ CPU TIME: 780.435734 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.178528 s ] [ CPU TIME: 780.800509 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.674850 GB ] [ VIRT MEM : 12.280231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.179473 s ] [ CPU TIME: 780.919647 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717075 GB ] [ VIRT MEM : 12.327198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.193016 s ] [ CPU TIME: 782.503923 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.717224 GB ] [ VIRT MEM : 12.327198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.193437 s ] [ CPU TIME: 782.558194 s ] <<<<< .. + +* Energy of state 1 -551.3210024464543 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.717289 GB ] [ VIRT MEM : 12.327385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.354486 s ] [ CPU TIME: 858.715222 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717289 GB ] [ VIRT MEM : 12.327385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.355273 s ] [ CPU TIME: 858.816593 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717289 GB ] [ VIRT MEM : 12.327385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.357974 s ] [ CPU TIME: 859.162583 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717289 GB ] [ VIRT MEM : 12.327385 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.358742 s ] [ CPU TIME: 859.260559 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.718002 GB ] [ VIRT MEM : 12.886005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.359340 s ] [ CPU TIME: 859.336684 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.718235 GB ] [ VIRT MEM : 13.143921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.361931 s ] [ CPU TIME: 859.666314 s ] <<<<< .. + +* Number of core MOs 9 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3210024464543 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 10 11 12 13 14 15 + 16 17 18 19 20 21 + 22 23 24 25 26 27 + 28 29 30 31 32 33 + 34 35 36 37 38 39 + 40 41 42 43 44 45 + 46 47 48 49 50 51 + 52 53 54 55 56 57 + 58 59 60 61 62 63 + 64 65 66 67 68 69 + 70 71 72 73 74 75 + 76 77 78 79 80 81 + 82 83 84 85 86 87 + 88 89 90 91 92 93 + 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.721767 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.766576 s ] [ CPU TIME: 898.303641 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.721836 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.854521 s ] [ CPU TIME: 907.529018 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.721836 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.855182 s ] [ CPU TIME: 907.529278 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.721836 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.855988 s ] [ CPU TIME: 907.529511 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.721836 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.856598 s ] [ CPU TIME: 907.529733 s ] <<<<< .. + + Overlap of perturbed states: + 0.464153704660835 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3006502260072215E-11 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.32100245 +# PT2 -0.83047503 0.00000000 +# rPT2 -0.56720482 0.00000000 +# +# E+PT2 -552.15147748 0.00000000 +# E+rPT2 -551.88820726 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.321002446454 + Variance = 1.92486946574458 +/- 0.000000000000000E+000 + PT norm = 0.681288268401001 +/- 0.000000000000000E+000 + PT2 = -0.830475034888736 +/- 0.000000000000000E+000 + rPT2 = -0.567204817530487 +/- 0.000000000000000E+000 + E+PT2 = -552.151477481343 +/- 0.000000000000000E+000 + E+rPT2 = -551.888207263985 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.720238 GB ] [ VIRT MEM : 13.358776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.062785 s ] [ CPU TIME: 907.736405 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 = 202.700650649077 + Ven = -1710.08049636144 + Vee = 404.785929301929 + Vecp = 0.000000000000000E+000 + T = 551.272913963976 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.730911 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.279989 s ] [ CPU TIME: 935.240298 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.730915 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.284629 s ] [ CPU TIME: 935.830518 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.730915 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.289504 s ] [ CPU TIME: 936.437352 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.730919 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.323045 s ] [ CPU TIME: 940.676397 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.731785 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.475770 s ] [ CPU TIME: 960.221590 s ] <<<<< .. + +* Energy of state 1 -551.3390082466291 +* S^2 of state 1 0.7158812490950957E-02 +Starting slaves +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.731964 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.217935 s ] [ CPU TIME: 1013.893135 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.731964 GB ] [ VIRT MEM : 13.382259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.218428 s ] [ CPU TIME: 1013.957939 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3390082466291 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.400162286794210 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3108174527784800E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.33900825 +# PT2 -0.78590951 0.00000000 +# rPT2 -0.56129887 0.00000000 +# +# E+PT2 -552.12491775 0.00000000 +# E+rPT2 -551.90030712 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 7.158812490950957E-003 + E = -551.339008246629 + Variance = 1.89744609839779 +/- 0.000000000000000E+000 + PT norm = 0.632583817999014 +/- 0.000000000000000E+000 + PT2 = -0.785909508336809 +/- 0.000000000000000E+000 + rPT2 = -0.561298869244804 +/- 0.000000000000000E+000 + E+PT2 = -552.124917754966 +/- 0.000000000000000E+000 + E+rPT2 = -551.900307115874 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.03000417145 + Vee = 404.713543997561 + Vecp = 0.000000000000000E+000 + T = 551.276801278186 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5672 -553.05027201 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.947174 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.431870 s ] [ CPU TIME: 1188.762228 s ] <<<<< .. + +* Energy of state 1 -551.3489146499614 +* S^2 of state 1 0.1303248056040442E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.947220 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.877048 s ] [ CPU TIME: 1228.685165 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 6 +* Number of unique alpha determinants 6 + +.. >>>>> [ RES MEM : 1.947220 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.877537 s ] [ CPU TIME: 1228.751961 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3489146499614 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.370518833049068 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4777817752265252E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.34891465 +# PT2 -0.76240841 0.00000000 +# rPT2 -0.55629182 0.00000000 +# +# E+PT2 -552.11132306 0.00000000 +# E+rPT2 -551.90520647 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 1.303248056040442E-002 + E = -551.348914649961 + Variance = 1.88074172524443 +/- 0.000000000000000E+000 + PT norm = 0.608702581766389 +/- 0.000000000000000E+000 + PT2 = -0.762408414862008 +/- 0.000000000000000E+000 + rPT2 = -0.556291819183423 +/- 0.000000000000000E+000 + E+PT2 = -552.111323064823 +/- 0.000000000000000E+000 + E+rPT2 = -551.905206469145 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.00971752954 + Vee = 404.676623312640 + Vecp = 0.000000000000000E+000 + T = 551.283528917860 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5613 -552.44953299 + -0.5672 -552.78088738 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.947617 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.012075 s ] [ CPU TIME: 1348.410363 s ] <<<<< .. + +* Energy of state 1 -551.3595444788500 +* S^2 of state 1 0.9784812171155838E-03 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.947731 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.817946 s ] [ CPU TIME: 1483.930728 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 12 +* Number of unique alpha determinants 12 + +.. >>>>> [ RES MEM : 1.947731 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.818613 s ] [ CPU TIME: 1483.997338 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3595444788500 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.352041683761819 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6554160535633823E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.35954448 +# PT2 -0.74296369 0.00000000 +# rPT2 -0.54951241 0.00000000 +# +# E+PT2 -552.10250817 0.00000000 +# E+rPT2 -551.90905689 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 9.784812171155838E-004 + E = -551.359544478850 + Variance = 1.86291495410455 +/- 0.000000000000000E+000 + PT norm = 0.593331006910829 +/- 0.000000000000000E+000 + PT2 = -0.742963688244187 +/- 0.000000000000000E+000 + rPT2 = -0.549512413091452 +/- 0.000000000000000E+000 + E+PT2 = -552.102508167094 +/- 0.000000000000000E+000 + E+rPT2 = -551.909056891941 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.02969360049 + Vee = 404.668722919932 + Vecp = 0.000000000000000E+000 + T = 551.300775552627 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5563 -552.22115726 + -0.5613 -552.31183982 + -0.5672 -552.54398942 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.950867 GB ] [ VIRT MEM : 13.618599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.005537 s ] [ CPU TIME: 1636.718815 s ] <<<<< .. + +* Energy of state 1 -551.3700835703644 +* S^2 of state 1 0.7773440052105667E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.950981 GB ] [ VIRT MEM : 13.618637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.441180 s ] [ CPU TIME: 1686.034402 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 21 +* Number of unique alpha determinants 21 + +.. >>>>> [ RES MEM : 1.950981 GB ] [ VIRT MEM : 13.618637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.441637 s ] [ CPU TIME: 1686.095401 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3700835703644 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.333401780857470 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8315524826628595E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.37008357 +# PT2 -0.72157532 0.00000000 +# rPT2 -0.54115371 0.00000000 +# +# E+PT2 -552.09165889 0.00000000 +# E+rPT2 -551.91123728 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 7.773440052105667E-003 + E = -551.370083570364 + Variance = 1.84079319755284 +/- 0.000000000000000E+000 + PT norm = 0.577409543441628 +/- 0.000000000000000E+000 + PT2 = -0.721575316772882 +/- 0.000000000000000E+000 + rPT2 = -0.541153707106090 +/- 0.000000000000000E+000 + E+PT2 = -552.091658887137 +/- 0.000000000000000E+000 + E+rPT2 = -551.911237277470 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.01663318504 + Vee = 404.636799747822 + Vecp = 0.000000000000000E+000 + T = 551.309099217774 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5495 -552.05239833 + -0.5563 -552.12431928 + -0.5613 -552.19821612 + -0.5672 -552.36328692 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.954288 GB ] [ VIRT MEM : 13.776737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.895968 s ] [ CPU TIME: 1862.477723 s ] <<<<< .. + +* Energy of state 1 -551.3816538999884 +* S^2 of state 1 0.1020512628687338E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.954353 GB ] [ VIRT MEM : 13.776920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.518437 s ] [ CPU TIME: 1904.946908 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 40 +* Number of unique alpha determinants 40 + +.. >>>>> [ RES MEM : 1.954353 GB ] [ VIRT MEM : 13.776920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.518897 s ] [ CPU TIME: 1905.012526 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3816538999884 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.316397245987181 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1022794406460713 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.38165390 +# PT2 -0.70077888 0.00000000 +# rPT2 -0.53234606 0.00000000 +# +# E+PT2 -552.08243278 0.00000000 +# E+rPT2 -551.91399996 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.020512628687338E-002 + E = -551.381653899988 + Variance = 1.81810129722858 +/- 0.000000000000000E+000 + PT norm = 0.562491996376110 +/- 0.000000000000000E+000 + PT2 = -0.700778881424337 +/- 0.000000000000000E+000 + rPT2 = -0.532346055539501 +/- 0.000000000000000E+000 + E+PT2 = -552.082432781413 +/- 0.000000000000000E+000 + E+rPT2 = -551.913999955528 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.03343653182 + Vee = 404.630276449964 + Vecp = 0.000000000000000E+000 + T = 551.320855532788 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5412 -552.08097985 + -0.5495 -552.06733827 + -0.5563 -552.10210527 + -0.5613 -552.15161884 + -0.5672 -552.26692646 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.960968 GB ] [ VIRT MEM : 13.954807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.523362 s ] [ CPU TIME: 1999.768063 s ] <<<<< .. + +* Energy of state 1 -551.3966602789768 +* S^2 of state 1 0.1612576753767828E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.960968 GB ] [ VIRT MEM : 13.954807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.410781 s ] [ CPU TIME: 2081.787306 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 69 +* Number of unique alpha determinants 69 + +.. >>>>> [ RES MEM : 1.960968 GB ] [ VIRT MEM : 13.954807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.411306 s ] [ CPU TIME: 2081.856483 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3966602789768 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.297204461621765 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1269821636403096 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.39666028 +# PT2 -0.67474974 0.00000000 +# rPT2 -0.52015681 0.00000000 +# +# E+PT2 -552.07141001 0.00000000 +# E+rPT2 -551.91681709 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.612576753767828E-002 + E = -551.396660278977 + Variance = 1.78593517795906 +/- 0.000000000000000E+000 + PT norm = 0.545164618827895 +/- 0.000000000000000E+000 + PT2 = -0.674749735542963 +/- 0.000000000000000E+000 + rPT2 = -0.520156810669146 +/- 0.000000000000000E+000 + E+PT2 = -552.071410014520 +/- 0.000000000000000E+000 + E+rPT2 = -551.916817089646 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.05458624160 + Vee = 404.620411877511 + Vecp = 0.000000000000000E+000 + T = 551.336863436038 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5323 -552.03703385 + -0.5412 -552.05404992 + -0.5495 -552.05617313 + -0.5563 -552.07856055 + -0.5613 -552.11301854 + -0.5672 -552.19323792 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.968933 GB ] [ VIRT MEM : 14.168335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.930767 s ] [ CPU TIME: 2238.770888 s ] <<<<< .. + +* Energy of state 1 -551.4175719122703 +* S^2 of state 1 0.2536891845018568E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.969055 GB ] [ VIRT MEM : 14.168335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.493598 s ] [ CPU TIME: 2308.482636 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 116 +* Number of unique alpha determinants 116 + +.. >>>>> [ RES MEM : 1.969055 GB ] [ VIRT MEM : 14.168335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.494170 s ] [ CPU TIME: 2308.558351 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4175719122703 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.273276935313488 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1609570128617315 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.41757191 +# PT2 -0.64096898 0.00000000 +# rPT2 -0.50340107 0.00000000 +# +# E+PT2 -552.05854089 0.00000000 +# E+rPT2 -551.92097299 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.536891845018568E-002 + E = -551.417571912270 + Variance = 1.74220559002912 +/- 0.000000000000000E+000 + PT norm = 0.522758964833209 +/- 0.000000000000000E+000 + PT2 = -0.640968976109731 +/- 0.000000000000000E+000 + rPT2 = -0.503401073507957 +/- 0.000000000000000E+000 + E+PT2 = -552.058540888380 +/- 0.000000000000000E+000 + E+rPT2 = -551.920972985778 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.05399257156 + Vee = 404.585398493797 + Vecp = 0.000000000000000E+000 + T = 551.350371516416 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5202 -552.04583067 + -0.5323 -552.04242877 + -0.5412 -552.04880442 + -0.5495 -552.05112829 + -0.5563 -552.06477732 + -0.5613 -552.08755809 + -0.5672 -552.14133175 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.985592 GB ] [ VIRT MEM : 14.710918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.247386 s ] [ CPU TIME: 2605.761362 s ] <<<<< .. + +* Energy of state 1 -551.4455823650188 +* S^2 of state 1 0.3346389533794498E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.985603 GB ] [ VIRT MEM : 14.710918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.486300 s ] [ CPU TIME: 2635.750366 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 221 +* Number of unique alpha determinants 222 + +.. >>>>> [ RES MEM : 1.985603 GB ] [ VIRT MEM : 14.710918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.487078 s ] [ CPU TIME: 2635.856743 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4455823650188 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.244695178974589 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2057350267508951 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.44558237 +# PT2 -0.59864343 0.00000000 +# rPT2 -0.48095585 0.00000000 +# +# E+PT2 -552.04422580 0.00000000 +# E+rPT2 -551.92653822 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.346389533794498E-002 + E = -551.445582365019 + Variance = 1.68473709809056 +/- 0.000000000000000E+000 + PT norm = 0.494666735261822 +/- 0.000000000000000E+000 + PT2 = -0.598643433959359 +/- 0.000000000000000E+000 + rPT2 = -0.480955854952806 +/- 0.000000000000000E+000 + E+PT2 = -552.044225798978 +/- 0.000000000000000E+000 + E+rPT2 = -551.926538219972 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.13713690749 + Vee = 404.599884688525 + Vecp = 0.000000000000000E+000 + T = 551.391019204867 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5034 -552.04578999 + -0.5202 -552.04580591 + -0.5323 -552.04423148 + -0.5412 -552.04713814 + -0.5495 -552.04869293 + -0.5563 -552.05693441 + -0.5613 -552.07159287 + =========== =================== + +* Number of unique alpha determinants 365 +* Number of unique beta determinants 365 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.988533 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.389132 s ] [ CPU TIME: 2898.192937 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.392935 s ] [ CPU TIME: 2898.680843 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.400927 s ] [ CPU TIME: 2899.696461 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.408586 s ] [ CPU TIME: 2900.669857 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.410695 s ] [ CPU TIME: 2900.937921 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.988579 GB ] [ VIRT MEM : 14.710926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.410953 s ] [ CPU TIME: 2900.972153 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3852330148220062E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.4455823650 0.033464 0.204E-01 + 1 -551.4806799700 0.037146 0.969E-04 + 2 -551.4808127978 0.037279 0.138E-05 + 3 -551.4808146595 0.037274 0.393E-07 + 4 -551.4808147042 0.037270 0.657E-09 + 5 -551.4808147051 0.037270 0.785E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.989838 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.432049 s ] [ CPU TIME: 2903.660644 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.989838 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.432348 s ] [ CPU TIME: 2903.699557 s ] <<<<< .. + +* Energy of state 1 -551.4808147050837 +* S^2 of state 1 0.3726956075120753E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.990322 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.926516 s ] [ CPU TIME: 3010.689798 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.990326 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.976451 s ] [ CPU TIME: 3013.382436 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4808147050837 + +.. >>>>> [ RES MEM : 1.990368 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.017121 s ] [ CPU TIME: 3018.587896 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + +.. >>>>> [ RES MEM : 1.990368 GB ] [ VIRT MEM : 14.711983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.063841 s ] [ CPU TIME: 3024.566384 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3304837495088577E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.029454 0.382E-03 1.611789 0.155E-02 0.213352 0.173E-03 1.1036 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.213376633506050 + ------- + +.. >>>>> [ RES MEM : 2.006756 GB ] [ VIRT MEM : 14.740200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.740324 s ] [ CPU TIME: 3212.544266 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.006756 GB ] [ VIRT MEM : 14.740200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.794929 s ] [ CPU TIME: 3219.566025 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2611237535914275 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.48081471 +# PT2 -0.54869505 0.00011932 +# rPT2 -0.45220506 0.00009834 +# +# E+PT2 -552.02950975 0.00011932 +# E+rPT2 -551.93301976 0.00009834 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.726956075120753E-002 + E = -551.480814705084 + Variance = 1.61181291119296 +/- 4.602761415783617E-004 + PT norm = 0.461927086785404 +/- 5.336182068773411E-005 + PT2 = -0.548695049290010 +/- 1.193211149978929E-004 + rPT2 = -0.452205056648039 +/- 9.833806890867405E-005 + E+PT2 = -552.029509754374 +/- 1.193211149978929E-004 + E+rPT2 = -551.933019761732 +/- 9.833806890867405E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.13655825388 + Vee = 404.539358764617 + Vecp = 0.000000000000000E+000 + T = 551.415734135101 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4810 -552.03496427 + -0.5034 -552.03930450 + -0.5202 -552.04112790 + -0.5323 -552.04125272 + -0.5412 -552.04331345 + -0.5495 -552.04469998 + -0.5563 -552.05005641 + =========== =================== + +* Number of unique alpha determinants 614 +* Number of unique beta determinants 614 + +.. >>>>> [ RES MEM : 2.009235 GB ] [ VIRT MEM : 14.740200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.472242 s ] [ CPU TIME: 3293.931032 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6952222436666489E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.4808147051 0.037270 0.239E-01 + 1 -551.5251546090 0.045923 0.124E-02 + 2 -551.5255568419 0.044275 0.313E-04 + 3 -551.5255851787 0.044633 0.441E-06 + 4 -551.5255857620 0.044647 0.133E-07 + 5 -551.5255857798 0.044645 0.372E-09 + 6 -551.5255857803 0.044645 0.990E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.011669 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.498526 s ] [ CPU TIME: 3297.296629 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.011669 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.498769 s ] [ CPU TIME: 3297.330634 s ] <<<<< .. + +* Energy of state 1 -551.5255857802949 +* S^2 of state 1 0.4464501552596106E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.012047 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.723649 s ] [ CPU TIME: 3325.034917 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 75 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.012047 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.780651 s ] [ CPU TIME: 3332.327765 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5255857802949 + +.. >>>>> [ RES MEM : 2.012104 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.826496 s ] [ CPU TIME: 3338.195757 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 75 + +.. >>>>> [ RES MEM : 2.012104 GB ] [ VIRT MEM : 14.741425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.872672 s ] [ CPU TIME: 3344.103400 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5760251432657242E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.015766 0.102E-02 1.515401 0.370E-02 0.179427 0.304E-03 1.8543 + 35 -552.016418 0.131E-03 1.518195 0.624E-03 0.179592 0.321E-04 2.8787 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.179606849825167 + ------- + +.. >>>>> [ RES MEM : 2.055790 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.332182 s ] [ CPU TIME: 3757.962620 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 75 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.055790 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.383350 s ] [ CPU TIME: 3764.535518 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3295796939511749 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.52558578 +# PT2 -0.49090138 0.00011195 +# rPT2 -0.41615677 0.00009490 +# +# E+PT2 -552.01648716 0.00011195 +# E+rPT2 -551.94174255 0.00009490 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.464501552596106E-002 + E = -551.525585780295 + Variance = 1.51850280912900 +/- 5.307971475272881E-004 + PT norm = 0.423800483512191 +/- 3.078088525880929E-005 + PT2 = -0.490901377897944 +/- 1.119465630977548E-004 + rPT2 = -0.416156771190929 +/- 9.490158785899449E-005 + E+PT2 = -552.016487158193 +/- 1.119465630977548E-004 + E+rPT2 = -551.941742551486 +/- 9.490158785899449E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.18002819242 + Vee = 404.497504064394 + Vecp = 0.000000000000000E+000 + T = 551.456287698655 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4522 -552.04244215 + -0.4810 -552.03943786 + -0.5034 -552.04023753 + -0.5202 -552.04100675 + -0.5323 -552.04109564 + -0.5412 -552.04232055 + -0.5495 -552.04325303 + =========== =================== + +* Number of unique alpha determinants 1034 +* Number of unique beta determinants 1034 + +.. >>>>> [ RES MEM : 2.058784 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.078835 s ] [ CPU TIME: 3846.502811 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1274259015917778E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.5255857803 0.044645 0.261E-01 + 1 -551.5797132782 0.052303 0.153E-02 + 2 -551.5802728897 0.050503 0.374E-04 + 3 -551.5803146280 0.050939 0.477E-06 + 4 -551.5803153475 0.050961 0.986E-08 + 5 -551.5803153635 0.050958 0.212E-09 + 6 -551.5803153638 0.050958 0.505E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.064037 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.129604 s ] [ CPU TIME: 3852.990917 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.064037 GB ] [ VIRT MEM : 14.780540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.129863 s ] [ CPU TIME: 3853.028129 s ] <<<<< .. + +* Energy of state 1 -551.5803153638286 +* S^2 of state 1 0.5095775650098727E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.064480 GB ] [ VIRT MEM : 14.780781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.477307 s ] [ CPU TIME: 3895.510282 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 93 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.064861 GB ] [ VIRT MEM : 14.780781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.523547 s ] [ CPU TIME: 3901.429400 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5803153638286 + +.. >>>>> [ RES MEM : 2.065502 GB ] [ VIRT MEM : 14.780781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.563296 s ] [ CPU TIME: 3906.517816 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 93 + +.. >>>>> [ RES MEM : 2.065502 GB ] [ VIRT MEM : 14.780781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.607821 s ] [ CPU TIME: 3912.217447 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1067103162407875 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.005667 0.689E-03 1.400298 0.269E-02 0.145103 0.244E-03 3.9017 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.145149615845741 + ------- + +.. >>>>> [ RES MEM : 2.168434 GB ] [ VIRT MEM : 14.882584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.357384 s ] [ CPU TIME: 4497.164305 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 93 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.168434 GB ] [ VIRT MEM : 14.882584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.410066 s ] [ CPU TIME: 4503.909042 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4108890372528656 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.58031536 +# PT2 -0.42575419 0.00012603 +# rPT2 -0.37178914 0.00011005 +# +# E+PT2 -552.00606956 0.00012603 +# E+rPT2 -551.95210451 0.00011005 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 5.095775650098727E-002 + E = -551.580315363829 + Variance = 1.40244903519617 +/- 5.962337373734676E-004 + PT norm = 0.380985059872092 +/- 4.800638396054748E-005 + PT2 = -0.425754192548137 +/- 1.260262504235435E-004 + rPT2 = -0.371789141485848 +/- 1.100522138589443E-004 + E+PT2 = -552.006069556377 +/- 1.260262504235435E-004 + E+rPT2 = -551.952104505314 +/- 1.100522138589443E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.12024634700 + Vee = 404.381088334301 + Vecp = 0.000000000000000E+000 + T = 551.458191999795 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4162 -552.03893497 + -0.4522 -552.04033619 + -0.4810 -552.03950217 + -0.5034 -552.03991143 + -0.5202 -552.04039691 + -0.5323 -552.04052280 + -0.5412 -552.04131985 + =========== =================== + +* Number of unique alpha determinants 1723 +* Number of unique beta determinants 1723 + +.. >>>>> [ RES MEM : 2.173138 GB ] [ VIRT MEM : 14.882584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.621511 s ] [ CPU TIME: 4530.931703 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2353073656558990E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.5803153638 0.050958 0.272E-01 + 1 -551.6431272798 0.051903 0.109E-02 + 2 -551.6437353194 0.050163 0.319E-04 + 3 -551.6437712529 0.050386 0.477E-06 + 4 -551.6437719933 0.050368 0.110E-07 + 5 -551.6437720116 0.050361 0.290E-09 + 6 -551.6437720121 0.050361 0.668E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.181545 GB ] [ VIRT MEM : 14.892372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.851601 s ] [ CPU TIME: 4560.214050 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.179218 GB ] [ VIRT MEM : 14.887478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.852237 s ] [ CPU TIME: 4560.299015 s ] <<<<< .. + +* Energy of state 1 -551.6437720121196 +* S^2 of state 1 0.5036085147524418E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.179844 GB ] [ VIRT MEM : 14.887955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.233071 s ] [ CPU TIME: 4670.187615 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.179844 GB ] [ VIRT MEM : 14.887955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.279379 s ] [ CPU TIME: 4676.113603 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -551.6437720121196 + +.. >>>>> [ RES MEM : 2.181019 GB ] [ VIRT MEM : 14.887955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.320567 s ] [ CPU TIME: 4681.386079 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.177319 GB ] [ VIRT MEM : 14.884045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.364192 s ] [ CPU TIME: 4686.970089 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10707 +* Number of fragmented tasks 467 +* Number of threads for PT2 128 +* Memory (Gb) 0.2049913734197616 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.000340 0.509E-03 1.262507 0.414E-02 0.112250 0.106E-03 3.4480 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.112061000645275 + ------- + +.. >>>>> [ RES MEM : 2.421291 GB ] [ VIRT MEM : 15.145294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.950005 s ] [ CPU TIME: 5238.309360 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.421291 GB ] [ VIRT MEM : 15.145294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.993381 s ] [ CPU TIME: 5243.860404 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5019628204875820 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.64377201 +# PT2 -0.35613233 0.00020886 +# rPT2 -0.32024532 0.00018782 +# +# E+PT2 -551.99990434 0.00020886 +# E+rPT2 -551.96401733 0.00018782 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 5.036085147524418E-002 + E = -551.643772012120 + Variance = 1.26199373620629 +/- 9.593793905623921E-004 + PT norm = 0.334755135353104 +/- 9.292101351898889E-005 + PT2 = -0.356132331100743 +/- 2.088627429879698E-004 + rPT2 = -0.320245320080550 +/- 1.878159047631172E-004 + E+PT2 = -551.999904343220 +/- 2.088627429879698E-004 + E+rPT2 = -551.964017332200 +/- 1.878159047631172E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.18309038126 + Vee = 404.325821871751 + Vecp = 0.000000000000000E+000 + T = 551.512845848309 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3718 -552.03803255 + -0.4162 -552.03840032 + -0.4522 -552.03923294 + -0.4810 -552.03902154 + -0.5034 -552.03933225 + -0.5202 -552.03969270 + -0.5323 -552.03983718 + =========== =================== + +* Number of unique alpha determinants 2915 +* Number of unique beta determinants 2915 + +.. >>>>> [ RES MEM : 2.423195 GB ] [ VIRT MEM : 15.141384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.692813 s ] [ CPU TIME: 5316.741769 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4413072764873505E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.6437720121 0.050361 0.266E-01 + 1 -551.7129485247 0.043663 0.110E-02 + 2 -551.7136353499 0.042111 0.246E-04 + 3 -551.7136666917 0.042016 0.499E-06 + 4 -551.7136674939 0.041978 0.157E-07 + 5 -551.7136675187 0.041972 0.488E-09 + 6 -551.7136675195 0.041972 0.169E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.436733 GB ] [ VIRT MEM : 15.167770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.851518 s ] [ CPU TIME: 5337.051255 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.429497 GB ] [ VIRT MEM : 15.152130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.852947 s ] [ CPU TIME: 5337.238198 s ] <<<<< .. + +* Energy of state 1 -551.7136675195222 +* S^2 of state 1 0.4197238321168838E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.431229 GB ] [ VIRT MEM : 15.153084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.965603 s ] [ CPU TIME: 5444.542999 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.431229 GB ] [ VIRT MEM : 15.153084 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.013682 s ] [ CPU TIME: 5450.693653 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -551.7136675195222 + +.. >>>>> [ RES MEM : 2.422878 GB ] [ VIRT MEM : 15.143394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.057449 s ] [ CPU TIME: 5456.296138 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.419151 GB ] [ VIRT MEM : 15.139660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.101560 s ] [ CPU TIME: 5461.942213 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21840 +* Number of fragmented tasks 680 +* Number of threads for PT2 128 +* Memory (Gb) 0.4014867529273033 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.999721 0.360E-03 1.102903 0.179E-02 0.082229 0.123E-03 4.7846 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.223817323589652E-002 + ------- + +.. >>>>> [ RES MEM : 2.797909 GB ] [ VIRT MEM : 15.508305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.795038 s ] [ CPU TIME: 6117.248110 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.797909 GB ] [ VIRT MEM : 15.508305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.857479 s ] [ CPU TIME: 6125.240575 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5980096447567418 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.71366752 +# PT2 -0.28566206 0.00035735 +# rPT2 -0.26395489 0.00033019 +# +# E+PT2 -551.99932958 0.00035735 +# E+rPT2 -551.97762241 0.00033019 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.197238321168838E-002 + E = -551.713667519522 + Variance = 1.09887080879954 +/- 1.882097652873444E-003 + PT norm = 0.286771988234375 +/- 1.486127987391915E-004 + PT2 = -0.285662061974929 +/- 3.573472517754102E-004 + rPT2 = -0.263954893700338 +/- 3.301927991570843E-004 + E+PT2 = -551.999329581497 +/- 3.573472517754102E-004 + E+rPT2 = -551.977622413223 +/- 3.301927991570843E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.14018582328 + Vee = 404.189128043113 + Vecp = 0.000000000000000E+000 + T = 551.536739611566 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3202 -552.04141883 + -0.3718 -552.04001455 + -0.4162 -552.03961027 + -0.4522 -552.03980209 + -0.4810 -552.03958648 + -0.5034 -552.03970318 + -0.5202 -552.03989180 + =========== =================== + +* Number of unique alpha determinants 5099 +* Number of unique beta determinants 5100 + +.. >>>>> [ RES MEM : 2.802231 GB ] [ VIRT MEM : 15.508305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.287979 s ] [ CPU TIME: 6180.129719 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8428617194294930E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.7136675195 0.041972 0.236E-01 + 1 -551.7827583098 0.032604 0.981E-03 + 2 -551.7834495437 0.031517 0.302E-04 + 3 -551.7834907629 0.031466 0.705E-06 + 4 -551.7834920216 0.031441 0.196E-07 + 5 -551.7834920571 0.031437 0.582E-09 + 6 -551.7834920581 0.031437 0.163E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.829407 GB ] [ VIRT MEM : 15.562027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.690729 s ] [ CPU TIME: 6231.655760 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.814743 GB ] [ VIRT MEM : 15.529793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.692937 s ] [ CPU TIME: 6231.943687 s ] <<<<< .. + +* Energy of state 1 -551.7834920580912 +* S^2 of state 1 0.3143673959952494E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.795219 GB ] [ VIRT MEM : 15.510212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.463793 s ] [ CPU TIME: 6308.639480 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.795219 GB ] [ VIRT MEM : 15.510212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.515451 s ] [ CPU TIME: 6315.251363 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -551.7834920580912 + +.. >>>>> [ RES MEM : 2.795971 GB ] [ VIRT MEM : 15.510212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.560142 s ] [ CPU TIME: 6320.970491 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.795971 GB ] [ VIRT MEM : 15.510212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.603574 s ] [ CPU TIME: 6326.529437 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 56763 +* Number of fragmented tasks 12968 +* Number of threads for PT2 128 +* Memory (Gb) 0.7944775119423866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.003593 0.640E-03 0.928590 0.545E-02 0.057371 0.692E-04 5.9310 + 19 -552.003533 0.398E-03 0.927248 0.196E-02 0.057459 0.102E-03 6.9441 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.742328695035292E-002 + ------- + +.. >>>>> [ RES MEM : 3.455212 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.547922 s ] [ CPU TIME: 7283.700310 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.455212 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.601771 s ] [ CPU TIME: 7290.644536 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6897559153624131 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.78349206 +# PT2 -0.21996771 0.00038463 +# rPT2 -0.20802238 0.00036374 +# +# E+PT2 -552.00345977 0.00038463 +# E+rPT2 -551.99151444 0.00036374 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.143673959952494E-002 + E = -551.783492058091 + Variance = 0.927278809363975 +/- 1.862520014959196E-003 + PT norm = 0.239631565012527 +/- 2.158473987613737E-004 + PT2 = -0.219967707413647 +/- 3.846252883182780E-004 + rPT2 = -0.208022378671120 +/- 3.637382428256818E-004 + E+PT2 = -552.003459765505 +/- 3.846252883182780E-004 + E+rPT2 = -551.991514436762 +/- 3.637382428256818E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.21231494967 + Vee = 404.125573945476 + Vecp = 0.000000000000000E+000 + T = 551.602598297022 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2640 -552.04318120 + -0.3202 -552.04242115 + -0.3718 -552.04139542 + -0.4162 -552.04085613 + -0.4522 -552.04076034 + -0.4810 -552.04050203 + -0.5034 -552.04048443 + =========== =================== + +* Number of unique alpha determinants 9895 +* Number of unique beta determinants 9894 + +.. >>>>> [ RES MEM : 3.461403 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.292577 s ] [ CPU TIME: 7378.739908 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1668278574943542 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.7834920581 0.031437 0.185E-01 + 1 -551.8443500747 0.018404 0.675E-03 + 2 -551.8449337956 0.017697 0.125E-04 + 3 -551.8449547946 0.017574 0.329E-06 + 4 -551.8449554353 0.017551 0.124E-07 + 5 -551.8449554568 0.017548 0.340E-09 + 6 -551.8449554574 0.017548 0.101E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.528114 GB ] [ VIRT MEM : 16.266792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.634828 s ] [ CPU TIME: 7550.369094 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.498810 GB ] [ VIRT MEM : 16.202332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.639095 s ] [ CPU TIME: 7550.917932 s ] <<<<< .. + +* Energy of state 1 -551.8449554574286 +* S^2 of state 1 0.1754794060238487E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.461437 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.518445 s ] [ CPU TIME: 7659.496263 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.461437 GB ] [ VIRT MEM : 16.159359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.574386 s ] [ CPU TIME: 7666.656189 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -551.8449554574286 + +.. >>>>> [ RES MEM : 3.472828 GB ] [ VIRT MEM : 16.169147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.629389 s ] [ CPU TIME: 7673.694688 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.472828 GB ] [ VIRT MEM : 16.169147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.673375 s ] [ CPU TIME: 7679.323672 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 129452 +* Number of fragmented tasks 20043 +* Number of threads for PT2 128 +* Memory (Gb) 1.580459029972553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.011355 0.168E-02 0.770573 0.681E-02 0.039264 0.477E-03 6.5094 + 5 -552.011090 0.122E-02 0.768829 0.490E-02 0.039213 0.341E-03 9.2053 + 6 -552.010587 0.111E-02 0.764869 0.574E-02 0.039153 0.281E-03 10.5267 + 7 -552.010108 0.106E-02 0.761146 0.618E-02 0.039103 0.241E-03 12.0579 + 8 -552.009606 0.103E-02 0.758635 0.595E-02 0.039014 0.215E-03 13.6435 + 9 -552.009961 0.973E-03 0.760512 0.557E-02 0.039090 0.205E-03 15.3026 + 11 -552.010231 0.915E-03 0.762152 0.538E-02 0.039149 0.179E-03 17.2815 + 12 -552.010208 0.833E-03 0.761831 0.491E-02 0.039163 0.164E-03 18.7858 + 13 -552.009982 0.799E-03 0.761459 0.452E-02 0.039080 0.173E-03 20.1695 + 14 -552.010209 0.774E-03 0.762621 0.435E-02 0.039138 0.171E-03 21.4217 + 15 -552.010158 0.721E-03 0.762696 0.404E-02 0.039110 0.161E-03 22.8578 + 17 -552.010169 0.652E-03 0.762182 0.375E-02 0.039132 0.141E-03 24.0759 + 18 -552.009970 0.646E-03 0.761298 0.364E-02 0.039080 0.143E-03 25.6293 + 19 -552.010016 0.613E-03 0.761821 0.348E-02 0.039084 0.135E-03 26.9953 + 20 -552.009903 0.592E-03 0.761049 0.339E-02 0.039066 0.129E-03 28.4741 + 22 -552.009724 0.555E-03 0.760693 0.312E-02 0.039002 0.126E-03 30.3990 + 24 -552.009883 0.451E-03 0.761316 0.267E-02 0.039053 0.988E-04 32.5671 + 26 -552.009957 0.447E-03 0.761699 0.256E-02 0.039064 0.988E-04 34.7465 + 27 -552.009820 0.451E-03 0.760682 0.267E-02 0.039050 0.961E-04 35.9040 + 28 -552.009806 0.435E-03 0.760535 0.257E-02 0.039051 0.926E-04 37.7890 + 30 -552.009856 0.424E-03 0.760745 0.249E-02 0.039069 0.910E-04 40.1623 + 32 -552.009816 0.396E-03 0.760355 0.235E-02 0.039063 0.839E-04 42.4543 + 33 -552.009844 0.385E-03 0.760629 0.229E-02 0.039064 0.813E-04 43.4795 + 34 -552.009736 0.388E-03 0.760088 0.229E-02 0.039044 0.815E-04 45.0244 + 35 -552.009703 0.379E-03 0.759849 0.223E-02 0.039041 0.791E-04 46.0257 + 36 -552.009815 0.385E-03 0.760222 0.220E-02 0.039074 0.840E-04 47.5325 + 38 -552.009909 0.401E-03 0.760882 0.224E-02 0.039083 0.863E-04 48.5965 + 39 -552.010002 0.402E-03 0.761451 0.226E-02 0.039105 0.869E-04 50.3570 + 41 -552.009935 0.385E-03 0.761268 0.215E-02 0.039087 0.836E-04 51.5709 + 42 -552.009941 0.375E-03 0.761145 0.210E-02 0.039095 0.820E-04 52.9359 + 43 -552.009828 0.384E-03 0.760567 0.214E-02 0.039074 0.829E-04 54.2697 + 44 -552.009817 0.375E-03 0.760475 0.209E-02 0.039073 0.810E-04 55.4590 + 47 -552.009667 0.345E-03 0.759540 0.195E-02 0.039049 0.730E-04 57.6384 + 49 -552.009734 0.336E-03 0.759803 0.188E-02 0.039068 0.720E-04 59.4054 + 51 -552.009840 0.332E-03 0.760604 0.190E-02 0.039080 0.697E-04 61.4271 + 53 -552.009845 0.315E-03 0.760625 0.181E-02 0.039082 0.654E-04 62.7016 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.908225236428774E-002 + ------- + +.. >>>>> [ RES MEM : 4.638012 GB ] [ VIRT MEM : 17.344967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.019122 s ] [ CPU TIME: 15828.213467 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.638012 GB ] [ VIRT MEM : 17.344967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.096814 s ] [ CPU TIME: 15838.198890 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7675386026624503 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.84495546 +# PT2 -0.16488946 0.00031517 +# rPT2 -0.15868759 0.00030331 +# +# E+PT2 -552.00984491 0.00031517 +# E+rPT2 -552.00364304 0.00030331 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.754794060238487E-002 + E = -551.844955457429 + Variance = 0.760625305920159 +/- 1.807794043698304E-003 + PT norm = 0.197692317413418 +/- 1.654198892798710E-004 + PT2 = -0.164889455706702 +/- 3.151676976886807E-004 + rPT2 = -0.158687587370027 +/- 3.033135220735031E-004 + E+PT2 = -552.009844913135 +/- 3.151676976886807E-004 + E+rPT2 = -552.003643044799 +/- 3.033135220735031E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.29994784759 + Vee = 404.088190664629 + Vecp = 0.000000000000000E+000 + T = 551.666151076454 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2080 -552.04265526 + -0.2640 -552.04289605 + -0.3202 -552.04257968 + -0.3718 -552.04193565 + -0.4162 -552.04150122 + -0.4522 -552.04135106 + -0.4810 -552.04111630 + =========== =================== + +* Number of unique alpha determinants 21583 +* Number of unique beta determinants 21584 + +.. >>>>> [ RES MEM : 4.649727 GB ] [ VIRT MEM : 17.336277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.795686 s ] [ CPU TIME: 16047.228352 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3429287411272526 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8449554574 0.017548 0.113E-01 + 1 -551.8861510799 0.005470 0.305E-03 + 2 -551.8864836185 0.005175 0.198E-04 + 3 -551.8865092368 0.005128 0.481E-06 + 4 -551.8865102824 0.005115 0.174E-07 + 5 -551.8865103178 0.005114 0.696E-09 + 6 -551.8865103192 0.005114 0.236E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.719349 GB ] [ VIRT MEM : 17.490982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.662672 s ] [ CPU TIME: 16764.972770 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.582813 GB ] [ VIRT MEM : 17.276127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.675976 s ] [ CPU TIME: 16766.691016 s ] <<<<< .. + +* Energy of state 1 -551.8865103192046 +* S^2 of state 1 0.5113948833040081E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.574039 GB ] [ VIRT MEM : 17.276127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.560813 s ] [ CPU TIME: 16855.592652 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.574039 GB ] [ VIRT MEM : 17.276127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.655537 s ] [ CPU TIME: 16867.715069 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -551.8865103192046 + +.. >>>>> [ RES MEM : 4.599133 GB ] [ VIRT MEM : 17.297619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.776563 s ] [ CPU TIME: 16883.206356 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.599350 GB ] [ VIRT MEM : 17.297619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.825662 s ] [ CPU TIME: 16889.490877 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 262654 +* Number of fragmented tasks 26685 +* Number of threads for PT2 128 +* Memory (Gb) 3.152422066032886 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.013499 0.136E-02 0.627163 0.765E-02 0.027958 0.386E-03 6.9295 + 9 -552.013400 0.782E-03 0.628307 0.503E-02 0.027804 0.171E-03 8.3822 + 12 -552.013385 0.692E-03 0.628676 0.456E-02 0.027805 0.145E-03 9.6010 + 14 -552.013414 0.738E-03 0.628148 0.446E-02 0.027843 0.154E-03 11.1571 + 18 -552.014237 0.779E-03 0.633059 0.453E-02 0.027985 0.154E-03 12.7280 + 20 -552.014261 0.700E-03 0.633887 0.410E-02 0.027967 0.140E-03 14.3272 + 24 -552.014049 0.598E-03 0.633329 0.351E-02 0.027898 0.118E-03 15.7993 + 26 -552.014061 0.552E-03 0.633583 0.324E-02 0.027892 0.109E-03 17.1566 + 28 -552.014200 0.522E-03 0.634439 0.307E-02 0.027913 0.102E-03 18.3643 + 29 -552.014163 0.505E-03 0.634443 0.296E-02 0.027899 0.998E-04 19.6880 + 33 -552.014242 0.461E-03 0.635000 0.277E-02 0.027907 0.915E-04 21.6782 + 37 -552.014155 0.454E-03 0.634165 0.271E-02 0.027908 0.898E-04 22.7272 + 38 -552.014108 0.444E-03 0.633788 0.266E-02 0.027904 0.875E-04 23.8781 + 42 -552.014329 0.429E-03 0.635009 0.254E-02 0.027942 0.852E-04 25.5547 + 45 -552.014438 0.427E-03 0.635657 0.248E-02 0.027959 0.879E-04 26.7823 + 49 -552.014443 0.413E-03 0.635000 0.240E-02 0.027985 0.855E-04 28.1669 + 52 -552.014444 0.415E-03 0.635099 0.240E-02 0.027979 0.848E-04 29.5092 + 53 -552.014404 0.409E-03 0.634790 0.238E-02 0.027975 0.833E-04 30.6491 + 61 -552.014532 0.371E-03 0.635875 0.211E-02 0.027988 0.793E-04 32.2657 + 67 -552.014345 0.331E-03 0.635385 0.194E-02 0.027926 0.691E-04 33.6316 + 71 -552.014456 0.324E-03 0.635976 0.190E-02 0.027948 0.673E-04 35.1968 + 76 -552.014433 0.307E-03 0.636008 0.180E-02 0.027939 0.640E-04 36.7057 + 78 -552.014438 0.299E-03 0.635938 0.176E-02 0.027944 0.624E-04 37.7325 + 84 -552.014357 0.276E-03 0.635527 0.166E-02 0.027929 0.562E-04 40.8118 + 87 -552.014327 0.264E-03 0.635486 0.159E-02 0.027921 0.537E-04 41.8253 + 96 -552.014329 0.247E-03 0.635056 0.150E-02 0.027936 0.502E-04 44.2032 + 104 -552.014300 0.223E-03 0.634791 0.135E-02 0.027934 0.447E-04 45.2737 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.794054501242919E-002 + ------- + +.. >>>>> [ RES MEM : 4.276188 GB ] [ VIRT MEM : 17.108196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.887528 s ] [ CPU TIME: 22770.204656 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.276188 GB ] [ VIRT MEM : 17.108196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.957495 s ] [ CPU TIME: 22779.159219 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8197447253804632 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.88651032 +# PT2 -0.12782506 0.00022388 +# rPT2 -0.12435063 0.00021779 +# +# E+PT2 -552.01433538 0.00022388 +# E+rPT2 -552.01086095 0.00021779 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.113948833040081E-003 + E = -551.886510319205 + Variance = 0.634990227353225 +/- 1.353808048490529E-003 + PT norm = 0.167154255143054 +/- 1.338601429308697E-004 + PT2 = -0.127825059217208 +/- 2.238752208308867E-004 + rPT2 = -0.124350634710749 +/- 2.177900481862788E-004 + E+PT2 = -552.014335378422 +/- 2.238752208308867E-004 + E+rPT2 = -552.010860953915 +/- 2.177900481862788E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.38905566586 + Vee = 404.086932574132 + Vecp = 0.000000000000000E+000 + T = 551.714962123445 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1587 -552.03700048 + -0.2080 -552.04002057 + -0.2640 -552.04115254 + -0.3202 -552.04141863 + -0.3718 -552.04121303 + -0.4162 -552.04101763 + -0.4522 -552.04096541 + =========== =================== + +* Number of unique alpha determinants 44601 +* Number of unique beta determinants 44599 + +.. >>>>> [ RES MEM : 4.246101 GB ] [ VIRT MEM : 16.927990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.988852 s ] [ CPU TIME: 23015.071893 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6932356432080269 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8865103192 0.005114 0.447E-02 + 1 -551.9026764848 0.001669 0.144E-03 + 2 -551.9029154920 0.001668 0.946E-05 + 3 -551.9029365017 0.001722 0.665E-06 + 4 -551.9029379176 0.001732 0.385E-07 + 5 -551.9029379977 0.001732 0.212E-08 + 6 -551.9029380020 0.001732 0.121E-09 + 7 -551.9029380023 0.001732 0.661E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.041683 GB ] [ VIRT MEM : 16.862598 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.471476 s ] [ CPU TIME: 24188.327090 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.753563 GB ] [ VIRT MEM : 16.432899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.505809 s ] [ CPU TIME: 24192.755461 s ] <<<<< .. + +* Energy of state 1 -551.9029380022960 +* S^2 of state 1 0.1732051328564168E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.738220 GB ] [ VIRT MEM : 16.421169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.366304 s ] [ CPU TIME: 24364.026809 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.748589 GB ] [ VIRT MEM : 16.419952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.512039 s ] [ CPU TIME: 24382.680300 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -551.9029380022960 + +.. >>>>> [ RES MEM : 3.792065 GB ] [ VIRT MEM : 16.457153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.625579 s ] [ CPU TIME: 24397.213264 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.792065 GB ] [ VIRT MEM : 16.457153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.670657 s ] [ CPU TIME: 24402.983627 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 487828 +* Number of fragmented tasks 29733 +* Number of threads for PT2 128 +* Memory (Gb) 6.296348138153553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.016456 0.217E-02 0.589293 0.189E-01 0.023554 0.205E-03 7.1622 + 5 -552.016443 0.115E-02 0.589951 0.101E-01 0.023496 0.140E-03 10.1900 + 6 -552.016666 0.959E-03 0.590081 0.809E-02 0.023572 0.138E-03 11.3566 + 7 -552.016919 0.917E-03 0.592151 0.739E-02 0.023584 0.128E-03 13.1194 + 8 -552.017076 0.806E-03 0.594102 0.667E-02 0.023580 0.110E-03 14.6916 + 9 -552.016946 0.720E-03 0.591707 0.636E-02 0.023637 0.113E-03 16.3807 + 11 -552.017183 0.710E-03 0.591640 0.597E-02 0.023742 0.118E-03 18.1897 + 12 -552.017529 0.748E-03 0.593408 0.582E-02 0.023815 0.133E-03 19.6875 + 13 -552.016970 0.893E-03 0.589597 0.661E-02 0.023739 0.144E-03 21.1372 + 14 -552.017309 0.895E-03 0.591163 0.632E-02 0.023812 0.152E-03 22.6561 + 15 -552.017603 0.885E-03 0.592229 0.597E-02 0.023888 0.161E-03 24.2717 + 18 -552.017496 0.788E-03 0.591385 0.503E-02 0.023880 0.159E-03 26.4032 + 19 -552.017421 0.748E-03 0.590867 0.478E-02 0.023868 0.151E-03 27.6749 + 20 -552.017381 0.711E-03 0.590748 0.454E-02 0.023857 0.144E-03 29.3139 + 22 -552.017076 0.689E-03 0.589347 0.434E-02 0.023785 0.141E-03 31.0864 + 24 -552.016917 0.613E-03 0.587981 0.386E-02 0.023775 0.123E-03 32.7497 + 25 -552.016928 0.588E-03 0.588127 0.371E-02 0.023770 0.118E-03 34.1052 + 27 -552.016835 0.550E-03 0.587654 0.344E-02 0.023751 0.113E-03 36.0485 + 28 -552.016768 0.534E-03 0.586977 0.338E-02 0.023747 0.109E-03 37.2116 + 29 -552.016899 0.531E-03 0.587626 0.333E-02 0.023775 0.109E-03 39.0440 + 30 -552.016903 0.513E-03 0.587407 0.322E-02 0.023786 0.106E-03 41.1226 + 32 -552.016888 0.542E-03 0.587666 0.348E-02 0.023771 0.106E-03 42.3395 + 33 -552.017001 0.538E-03 0.588682 0.352E-02 0.023782 0.104E-03 43.8618 + 34 -552.016878 0.520E-03 0.588049 0.339E-02 0.023757 0.999E-04 44.9232 + 35 -552.017017 0.524E-03 0.588831 0.338E-02 0.023785 0.101E-03 47.1875 + 38 -552.017145 0.493E-03 0.590056 0.319E-02 0.023791 0.979E-04 48.4413 + 40 -552.017450 0.521E-03 0.591557 0.322E-02 0.023857 0.106E-03 49.8957 + 41 -552.017497 0.510E-03 0.591898 0.316E-02 0.023862 0.104E-03 51.3815 + 42 -552.017411 0.459E-03 0.591165 0.292E-02 0.023855 0.923E-04 52.6718 + 43 -552.017354 0.452E-03 0.590724 0.288E-02 0.023848 0.904E-04 53.8012 + 45 -552.017459 0.440E-03 0.591160 0.278E-02 0.023875 0.888E-04 56.4523 + 48 -552.017339 0.400E-03 0.590639 0.254E-02 0.023849 0.808E-04 57.6167 + 50 -552.017246 0.395E-03 0.590057 0.250E-02 0.023834 0.792E-04 59.4291 + 52 -552.017217 0.410E-03 0.589831 0.259E-02 0.023830 0.808E-04 60.6669 + 54 -552.017179 0.396E-03 0.589707 0.249E-02 0.023822 0.781E-04 62.1433 + 58 -552.017124 0.359E-03 0.589464 0.231E-02 0.023807 0.701E-04 64.3028 + 61 -552.017152 0.343E-03 0.589372 0.223E-02 0.023818 0.673E-04 65.4870 + 63 -552.017103 0.336E-03 0.589095 0.218E-02 0.023810 0.655E-04 68.4594 + 69 -552.017111 0.328E-03 0.588572 0.215E-02 0.023837 0.608E-04 69.9078 + 71 -552.017049 0.322E-03 0.587998 0.213E-02 0.023833 0.593E-04 71.3682 + 74 -552.017126 0.316E-03 0.588515 0.210E-02 0.023841 0.578E-04 72.7662 + 77 -552.017191 0.308E-03 0.588959 0.204E-02 0.023849 0.565E-04 75.7935 + 81 -552.017227 0.297E-03 0.589204 0.196E-02 0.023854 0.546E-04 77.1691 + 84 -552.017269 0.289E-03 0.589366 0.190E-02 0.023864 0.531E-04 79.5018 + 86 -552.017287 0.284E-03 0.589722 0.188E-02 0.023858 0.525E-04 80.8102 + 90 -552.017077 0.273E-03 0.588379 0.184E-02 0.023824 0.494E-04 81.9845 + 91 -552.017007 0.279E-03 0.587876 0.189E-02 0.023814 0.498E-04 83.1224 + 92 -552.017011 0.276E-03 0.587809 0.187E-02 0.023820 0.495E-04 84.9338 + 97 -552.017015 0.270E-03 0.587515 0.183E-02 0.023832 0.484E-04 87.0709 + 101 -552.017040 0.264E-03 0.587680 0.179E-02 0.023838 0.470E-04 88.7778 + 104 -552.017203 0.248E-03 0.588632 0.170E-02 0.023865 0.432E-04 89.7949 + 105 -552.017168 0.248E-03 0.588416 0.170E-02 0.023859 0.432E-04 92.0619 + 111 -552.017216 0.236E-03 0.588744 0.162E-02 0.023869 0.412E-04 94.0638 + 115 -552.017261 0.231E-03 0.588956 0.158E-02 0.023879 0.409E-04 95.2089 + 120 -552.017183 0.232E-03 0.588197 0.159E-02 0.023880 0.405E-04 97.3653 + 123 -552.017228 0.228E-03 0.588503 0.157E-02 0.023888 0.397E-04 98.9173 + 124 -552.017226 0.226E-03 0.588447 0.155E-02 0.023889 0.394E-04 100.7318 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.388929022157616E-002 + ------- + +.. >>>>> [ RES MEM : 6.349560 GB ] [ VIRT MEM : 19.936569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.711582 s ] [ CPU TIME: 37376.052129 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.349560 GB ] [ VIRT MEM : 19.936569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.782475 s ] [ CPU TIME: 37385.127214 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8390596324507493 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.90293800 +# PT2 -0.11428785 0.00022599 +# rPT2 -0.11162129 0.00022072 +# +# E+PT2 -552.01722585 0.00022599 +# E+rPT2 -552.01455930 0.00022072 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 1.732051328564168E-003 + E = -551.902938002296 + Variance = 0.588446834181797 +/- 1.553703219727525E-003 + PT norm = 0.154561606557308 +/- 1.275843111081693E-004 + PT2 = -0.114287847889368 +/- 2.259915424324026E-004 + rPT2 = -0.111621294392712 +/- 2.207187286659641E-004 + E+PT2 = -552.017225850185 +/- 2.259915424324026E-004 + E+rPT2 = -552.014559296689 +/- 2.207187286659641E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.41646135077 + Vee = 404.077554893565 + Vecp = 0.000000000000000E+000 + T = 551.735317805834 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1244 -552.04698940 + -0.1587 -552.03960309 + -0.2080 -552.04062334 + -0.2640 -552.04129365 + -0.3202 -552.04146708 + -0.3718 -552.04129797 + -0.4162 -552.04113316 + =========== =================== + +* Number of unique alpha determinants 72597 +* Number of unique beta determinants 72591 + +.. >>>>> [ RES MEM : 3.690990 GB ] [ VIRT MEM : 16.278957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 327.831292 s ] [ CPU TIME: 37753.104927 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.299169175326824 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9029380023 0.001732 0.205E-02 + 1 -551.9101870997 0.002216 0.179E-03 + 2 -551.9104487289 0.002321 0.179E-04 + 3 -551.9104933984 0.002398 0.189E-05 + 4 -551.9104973722 0.002413 0.137E-06 + 5 -551.9104976830 0.002415 0.106E-07 + 6 -551.9104977076 0.002416 0.976E-09 + 7 -551.9104977097 0.002416 0.738E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.253510 GB ] [ VIRT MEM : 17.113781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 342.699287 s ] [ CPU TIME: 39570.981417 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.677479 GB ] [ VIRT MEM : 16.254395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 342.744409 s ] [ CPU TIME: 39576.758270 s ] <<<<< .. + +* Energy of state 1 -551.9104977096856 +* S^2 of state 1 0.2416229109529171E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.669857 GB ] [ VIRT MEM : 16.246723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.029246 s ] [ CPU TIME: 39675.332425 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.651390 GB ] [ VIRT MEM : 16.215332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.263856 s ] [ CPU TIME: 39705.365830 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -551.9104977096856 + +.. >>>>> [ RES MEM : 3.765774 GB ] [ VIRT MEM : 16.322769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.461918 s ] [ CPU TIME: 39730.717615 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.765774 GB ] [ VIRT MEM : 16.322769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.508718 s ] [ CPU TIME: 39736.707231 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 959167 +* Number of fragmented tasks 31271 +* Number of threads for PT2 128 +* Memory (Gb) 12.58426653094590 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.019144 0.151E-02 0.571516 0.714E-02 0.022084 0.341E-03 16.4570 + 4 -552.019766 0.122E-02 0.572756 0.498E-02 0.022298 0.327E-03 20.8974 + 5 -552.019124 0.121E-02 0.568811 0.580E-02 0.022177 0.295E-03 25.0159 + 6 -552.019247 0.980E-03 0.568077 0.473E-02 0.022243 0.247E-03 30.4369 + 7 -552.018984 0.865E-03 0.566565 0.426E-02 0.022193 0.214E-03 34.0307 + 8 -552.018665 0.857E-03 0.564834 0.430E-02 0.022134 0.204E-03 38.4284 + 9 -552.018833 0.772E-03 0.567098 0.444E-02 0.022127 0.179E-03 43.6325 + 10 -552.018697 0.702E-03 0.567372 0.397E-02 0.022067 0.171E-03 46.0356 + 11 -552.018283 0.771E-03 0.564116 0.483E-02 0.022025 0.163E-03 48.6514 + 12 -552.018186 0.709E-03 0.563587 0.443E-02 0.022004 0.150E-03 51.3695 + 13 -552.018397 0.686E-03 0.564834 0.426E-02 0.022039 0.143E-03 55.4544 + 14 -552.018605 0.668E-03 0.565515 0.400E-02 0.022099 0.145E-03 58.7281 + 15 -552.018431 0.646E-03 0.564740 0.380E-02 0.022058 0.141E-03 63.5828 + 17 -552.018675 0.605E-03 0.566269 0.351E-02 0.022108 0.135E-03 65.4561 + 18 -552.018784 0.580E-03 0.566702 0.334E-02 0.022128 0.129E-03 69.8670 + 19 -552.018576 0.587E-03 0.566045 0.323E-02 0.022068 0.136E-03 73.9110 + 20 -552.018352 0.601E-03 0.564930 0.326E-02 0.022023 0.137E-03 77.4546 + 22 -552.018264 0.572E-03 0.564242 0.323E-02 0.022014 0.125E-03 81.8611 + 23 -552.018311 0.540E-03 0.564677 0.303E-02 0.022013 0.120E-03 83.9728 + 24 -552.018338 0.518E-03 0.564542 0.291E-02 0.022024 0.116E-03 86.8380 + 25 -552.018419 0.503E-03 0.565062 0.284E-02 0.022035 0.111E-03 91.5517 + 27 -552.018221 0.499E-03 0.564146 0.274E-02 0.021991 0.111E-03 93.8648 + 28 -552.018371 0.504E-03 0.564718 0.270E-02 0.022028 0.113E-03 97.5318 + 29 -552.018489 0.500E-03 0.565506 0.273E-02 0.022046 0.111E-03 101.3197 + 30 -552.018559 0.488E-03 0.565839 0.265E-02 0.022062 0.108E-03 105.0973 + 31 -552.018559 0.472E-03 0.566107 0.258E-02 0.022051 0.105E-03 107.3029 + 32 -552.018683 0.474E-03 0.566721 0.257E-02 0.022076 0.105E-03 111.3146 + 33 -552.018832 0.471E-03 0.567856 0.268E-02 0.022090 0.101E-03 113.1902 + 34 -552.018842 0.457E-03 0.567888 0.260E-02 0.022092 0.982E-04 117.0850 + 35 -552.018852 0.444E-03 0.567991 0.252E-02 0.022094 0.954E-04 120.2269 + 36 -552.018882 0.433E-03 0.568392 0.248E-02 0.022092 0.927E-04 122.9085 + 37 -552.018913 0.422E-03 0.568595 0.242E-02 0.022099 0.904E-04 125.8571 + 38 -552.018968 0.414E-03 0.568565 0.236E-02 0.022121 0.907E-04 127.5967 + 39 -552.019008 0.405E-03 0.568415 0.230E-02 0.022143 0.910E-04 128.8176 + 40 -552.018915 0.406E-03 0.567890 0.231E-02 0.022127 0.900E-04 131.0108 + 41 -552.018854 0.396E-03 0.567398 0.233E-02 0.022123 0.841E-04 134.3238 + 42 -552.018837 0.387E-03 0.567522 0.228E-02 0.022112 0.829E-04 138.5239 + 43 -552.019049 0.434E-03 0.569324 0.287E-02 0.022135 0.844E-04 142.3696 + 45 -552.018868 0.433E-03 0.568354 0.282E-02 0.022100 0.846E-04 145.1598 + 47 -552.018812 0.398E-03 0.568293 0.262E-02 0.022080 0.767E-04 150.1552 + 48 -552.018880 0.395E-03 0.568733 0.260E-02 0.022091 0.759E-04 151.3125 + 50 -552.019013 0.390E-03 0.569430 0.254E-02 0.022118 0.753E-04 156.1833 + 51 -552.018940 0.390E-03 0.568916 0.255E-02 0.022109 0.744E-04 157.8354 + 52 -552.018909 0.383E-03 0.568826 0.250E-02 0.022100 0.735E-04 160.1488 + 53 -552.018959 0.379E-03 0.569108 0.247E-02 0.022110 0.728E-04 161.8005 + 54 -552.018962 0.372E-03 0.569035 0.242E-02 0.022113 0.715E-04 163.8500 + 55 -552.018886 0.363E-03 0.568626 0.240E-02 0.022096 0.673E-04 166.4071 + 57 -552.018990 0.358E-03 0.569013 0.235E-02 0.022122 0.673E-04 168.2010 + 58 -552.019015 0.353E-03 0.569276 0.232E-02 0.022124 0.662E-04 171.8481 + 60 -552.019019 0.350E-03 0.569310 0.228E-02 0.022122 0.659E-04 173.2268 + 62 -552.018930 0.358E-03 0.568997 0.234E-02 0.022099 0.667E-04 175.6819 + 63 -552.019012 0.361E-03 0.569617 0.238E-02 0.022109 0.664E-04 179.7795 + 67 -552.018956 0.384E-03 0.569715 0.257E-02 0.022089 0.690E-04 181.7944 + 68 -552.018918 0.380E-03 0.569486 0.255E-02 0.022081 0.684E-04 184.3714 + 69 -552.018971 0.378E-03 0.569714 0.252E-02 0.022092 0.682E-04 186.6809 + 70 -552.019040 0.379E-03 0.570000 0.250E-02 0.022109 0.693E-04 187.8428 + 71 -552.019049 0.374E-03 0.570030 0.246E-02 0.022109 0.683E-04 190.7623 + 73 -552.019046 0.368E-03 0.569960 0.245E-02 0.022112 0.666E-04 191.7695 + 74 -552.019105 0.368E-03 0.570401 0.246E-02 0.022118 0.660E-04 195.3377 + 76 -552.019151 0.360E-03 0.570699 0.241E-02 0.022126 0.646E-04 197.8433 + 77 -552.019161 0.359E-03 0.570591 0.239E-02 0.022133 0.654E-04 201.7889 + 79 -552.019106 0.353E-03 0.570203 0.234E-02 0.022126 0.650E-04 203.4586 + 80 -552.019082 0.349E-03 0.570048 0.232E-02 0.022122 0.643E-04 206.8416 + 82 -552.019009 0.345E-03 0.569577 0.229E-02 0.022111 0.632E-04 209.5403 + 84 -552.019082 0.335E-03 0.570015 0.223E-02 0.022125 0.604E-04 212.5083 + 85 -552.019090 0.331E-03 0.570140 0.221E-02 0.022123 0.597E-04 213.6549 + 86 -552.019067 0.328E-03 0.569908 0.220E-02 0.022122 0.590E-04 215.5318 + 87 -552.019049 0.325E-03 0.569809 0.217E-02 0.022119 0.584E-04 218.2947 + 89 -552.019106 0.323E-03 0.570148 0.215E-02 0.022130 0.586E-04 220.1137 + 91 -552.019026 0.323E-03 0.569553 0.216E-02 0.022120 0.579E-04 224.2491 + 92 -552.018997 0.321E-03 0.569351 0.214E-02 0.022117 0.574E-04 226.6014 + 93 -552.018975 0.318E-03 0.569208 0.213E-02 0.022113 0.569E-04 227.6382 + 94 -552.019001 0.316E-03 0.569248 0.210E-02 0.022122 0.569E-04 229.2749 + 96 -552.019020 0.310E-03 0.569379 0.206E-02 0.022124 0.559E-04 230.2870 + 97 -552.019077 0.302E-03 0.569571 0.204E-02 0.022139 0.538E-04 232.7751 + 98 -552.019127 0.303E-03 0.569951 0.206E-02 0.022144 0.536E-04 233.8328 + 101 -552.019088 0.303E-03 0.569911 0.204E-02 0.022131 0.535E-04 236.2080 + 103 -552.019082 0.298E-03 0.569864 0.201E-02 0.022129 0.529E-04 238.9356 + 104 -552.019054 0.297E-03 0.569825 0.199E-02 0.022121 0.531E-04 241.3054 + 105 -552.019037 0.294E-03 0.569744 0.197E-02 0.022118 0.526E-04 243.6356 + 107 -552.018985 0.292E-03 0.569499 0.195E-02 0.022106 0.524E-04 245.1299 + 110 -552.018891 0.284E-03 0.568869 0.188E-02 0.022091 0.504E-04 247.2936 + 111 -552.018892 0.281E-03 0.568827 0.187E-02 0.022093 0.500E-04 250.0544 + 112 -552.018909 0.279E-03 0.568952 0.186E-02 0.022095 0.496E-04 251.1441 + 113 -552.018892 0.277E-03 0.568943 0.184E-02 0.022088 0.496E-04 252.4822 + 115 -552.018951 0.276E-03 0.569393 0.183E-02 0.022096 0.490E-04 255.6811 + 118 -552.018958 0.272E-03 0.569348 0.181E-02 0.022099 0.481E-04 257.1611 + 120 -552.018969 0.268E-03 0.569442 0.178E-02 0.022100 0.473E-04 260.6169 + 122 -552.018990 0.265E-03 0.569511 0.176E-02 0.022106 0.469E-04 262.4261 + 123 -552.019050 0.270E-03 0.569848 0.178E-02 0.022118 0.479E-04 264.3825 + 124 -552.019057 0.265E-03 0.569770 0.176E-02 0.022124 0.472E-04 267.2214 + 125 -552.019076 0.264E-03 0.569886 0.175E-02 0.022127 0.469E-04 269.1898 + 126 -552.019077 0.261E-03 0.569958 0.174E-02 0.022125 0.466E-04 272.0732 + 127 -552.019046 0.261E-03 0.569792 0.173E-02 0.022119 0.466E-04 273.1932 + 128 -552.019065 0.260E-03 0.569875 0.172E-02 0.022122 0.463E-04 275.2875 + 131 -552.019066 0.254E-03 0.569967 0.168E-02 0.022119 0.456E-04 279.3910 + 135 -552.019066 0.239E-03 0.569949 0.158E-02 0.022120 0.433E-04 280.9565 + 136 -552.019065 0.237E-03 0.569930 0.157E-02 0.022119 0.430E-04 282.3145 + 137 -552.019100 0.238E-03 0.570153 0.157E-02 0.022125 0.430E-04 287.0006 + 138 -552.019122 0.237E-03 0.570287 0.156E-02 0.022129 0.429E-04 288.1603 + 140 -552.019161 0.237E-03 0.570432 0.155E-02 0.022139 0.433E-04 289.2281 + 142 -552.019173 0.234E-03 0.570554 0.154E-02 0.022140 0.428E-04 290.5489 + 143 -552.019168 0.233E-03 0.570518 0.153E-02 0.022139 0.425E-04 293.4411 + 145 -552.019184 0.229E-03 0.570887 0.149E-02 0.022132 0.416E-04 295.5807 + 147 -552.019179 0.229E-03 0.570912 0.148E-02 0.022129 0.419E-04 298.1306 + 149 -552.019170 0.226E-03 0.570850 0.146E-02 0.022127 0.414E-04 300.2901 + 150 -552.019173 0.225E-03 0.570855 0.145E-02 0.022128 0.411E-04 301.5907 + 151 -552.019175 0.223E-03 0.570844 0.144E-02 0.022129 0.408E-04 302.8226 + 152 -552.019185 0.222E-03 0.570920 0.144E-02 0.022130 0.406E-04 306.5090 + 154 -552.019167 0.219E-03 0.570946 0.142E-02 0.022122 0.404E-04 309.8227 + 155 -552.019154 0.219E-03 0.570832 0.142E-02 0.022121 0.402E-04 311.6501 + 156 -552.019182 0.219E-03 0.570983 0.142E-02 0.022127 0.403E-04 313.8636 + 159 -552.019167 0.218E-03 0.570934 0.141E-02 0.022123 0.402E-04 315.8622 + 160 -552.019173 0.217E-03 0.571008 0.140E-02 0.022122 0.399E-04 317.3432 + 161 -552.019173 0.215E-03 0.570983 0.140E-02 0.022124 0.397E-04 318.9430 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.212281794294647E-002 + ------- + +.. >>>>> [ RES MEM : 3.335449 GB ] [ VIRT MEM : 16.116154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.735363 s ] [ CPU TIME: 80751.776905 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.343037 GB ] [ VIRT MEM : 16.082970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 670.811290 s ] [ CPU TIME: 80761.493745 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8471938318031744 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.91049771 +# PT2 -0.10867797 0.00021391 +# rPT2 -0.10632574 0.00020928 +# +# E+PT2 -552.01917568 0.00021391 +# E+rPT2 -552.01682345 0.00020928 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.416229109529171E-003 + E = -551.910497709686 + Variance = 0.571037989123026 +/- 1.387518555107506E-003 + PT norm = 0.148737412721032 +/- 1.326779914586120E-004 + PT2 = -0.108677966502084 +/- 2.139108398656598E-004 + rPT2 = -0.106325741480659 +/- 2.092809553906271E-004 + E+PT2 = -552.019175676188 +/- 2.139108398656598E-004 + E+rPT2 = -552.016823451166 +/- 2.092809553906271E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.42945840781 + Vee = 404.067704275386 + Vecp = 0.000000000000000E+000 + T = 551.750605773664 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1116 -552.06228384 + -0.1244 -552.05098040 + -0.1587 -552.04194659 + -0.2080 -552.04174176 + -0.2640 -552.04197419 + -0.3202 -552.04197809 + -0.3718 -552.04175680 + =========== =================== + +* Number of unique alpha determinants 113150 +* Number of unique beta determinants 113136 + +.. >>>>> [ RES MEM : 3.358608 GB ] [ VIRT MEM : 16.008648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 676.849593 s ] [ CPU TIME: 81379.900570 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.429997947067022 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9104977097 0.002416 0.168E-02 + 1 -551.9167435588 0.002964 0.185E-03 + 2 -551.9169263797 0.003062 0.169E-04 + 3 -551.9169688443 0.003184 0.210E-05 + 4 -551.9169737393 0.003206 0.249E-06 + 5 -551.9169742749 0.003211 0.291E-07 + 6 -551.9169743471 0.003215 0.411E-08 + 7 -551.9169743569 0.003218 0.511E-09 + 8 -551.9169743581 0.003219 0.488E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.682117 GB ] [ VIRT MEM : 17.824959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.671507 s ] [ CPU TIME: 84997.887383 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.471146 GB ] [ VIRT MEM : 16.106197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 707.785922 s ] [ CPU TIME: 85012.518245 s ] <<<<< .. + +* Energy of state 1 -551.9169743580570 +* S^2 of state 1 0.3218727281088752E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.258133 GB ] [ VIRT MEM : 15.885857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 717.697003 s ] [ CPU TIME: 85149.578700 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.231731 GB ] [ VIRT MEM : 15.839859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.090662 s ] [ CPU TIME: 85199.967741 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -551.9169743580570 + +.. >>>>> [ RES MEM : 3.415390 GB ] [ VIRT MEM : 16.001213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.577171 s ] [ CPU TIME: 85262.238871 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.415894 GB ] [ VIRT MEM : 16.001213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 718.627692 s ] [ CPU TIME: 85268.706856 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 +* Number of tasks 1802201 +* Number of fragmented tasks 32281 +* Number of threads for PT2 128 +* Memory (Gb) 25.16010342013091 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== 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0.433E-04 1525.6325 + 205 -552.020963 0.222E-03 0.556335 0.132E-02 0.020717 0.431E-04 1526.6731 + 206 -552.020963 0.221E-03 0.556345 0.131E-02 0.020717 0.429E-04 1530.6697 + 207 -552.020938 0.221E-03 0.556220 0.131E-02 0.020712 0.430E-04 1535.1753 + 208 -552.020960 0.221E-03 0.556404 0.132E-02 0.020715 0.429E-04 1537.7161 + 209 -552.020969 0.220E-03 0.556450 0.131E-02 0.020717 0.427E-04 1540.2185 + 210 -552.020969 0.219E-03 0.556447 0.131E-02 0.020717 0.425E-04 1542.0910 + 212 -552.020976 0.219E-03 0.556525 0.130E-02 0.020717 0.424E-04 1545.5247 + 213 -552.021009 0.216E-03 0.556787 0.128E-02 0.020720 0.423E-04 1549.6845 + 214 -552.021012 0.215E-03 0.556822 0.127E-02 0.020720 0.421E-04 1552.7300 + 215 -552.021015 0.215E-03 0.556843 0.127E-02 0.020720 0.419E-04 1558.7460 + 216 -552.021006 0.214E-03 0.556770 0.126E-02 0.020719 0.417E-04 1561.7332 + 217 -552.021046 0.217E-03 0.557027 0.128E-02 0.020725 0.421E-04 1564.6344 + 218 -552.021038 0.216E-03 0.556961 0.128E-02 0.020724 0.419E-04 1570.6516 + 219 -552.021019 0.216E-03 0.556840 0.128E-02 0.020721 0.418E-04 1573.7170 + 221 -552.021007 0.214E-03 0.556766 0.128E-02 0.020719 0.415E-04 1578.8829 + 222 -552.021008 0.214E-03 0.556731 0.127E-02 0.020721 0.414E-04 1581.7172 + 224 -552.020995 0.212E-03 0.556606 0.126E-02 0.020721 0.410E-04 1587.5233 + 225 -552.020995 0.211E-03 0.556632 0.126E-02 0.020719 0.409E-04 1589.8880 + 226 -552.020984 0.210E-03 0.556594 0.125E-02 0.020717 0.408E-04 1592.3474 + 227 -552.020966 0.210E-03 0.556476 0.125E-02 0.020714 0.407E-04 1595.9796 + 228 -552.020976 0.209E-03 0.556542 0.125E-02 0.020715 0.405E-04 1602.6854 + 229 -552.020967 0.209E-03 0.556496 0.124E-02 0.020713 0.404E-04 1605.0040 + 230 -552.020968 0.208E-03 0.556494 0.124E-02 0.020714 0.402E-04 1608.4277 + 231 -552.020950 0.208E-03 0.556409 0.124E-02 0.020710 0.402E-04 1612.1036 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.070988544291876E-002 + ------- + +.. >>>>> [ RES MEM : 4.274544 GB ] [ VIRT MEM : 16.725029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2338.997991 s ] [ CPU TIME: 291372.459567 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.274544 GB ] [ VIRT MEM : 16.725029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2339.074288 s ] [ CPU TIME: 291382.224685 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8540257068646152 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.91697436 +# PT2 -0.10397611 0.00020756 +# rPT2 -0.10186646 0.00020335 +# +# E+PT2 -552.02095046 0.00020756 +# E+rPT2 -552.01884082 0.00020335 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.218727281088752E-003 + E = -551.916974358057 + Variance = 0.556409005890522 +/- 1.235124288438310E-003 + PT norm = 0.143909295887787 +/- 1.397093345514660E-004 + PT2 = -0.103976106323134 +/- 2.075569329855978E-004 + rPT2 = -0.101866463532893 +/- 2.033456675062299E-004 + E+PT2 = -552.020950464380 +/- 2.075569329855978E-004 + E+rPT2 = -552.018840821590 +/- 2.033456675062299E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.44325412519 + Vee = 404.059485848969 + Vecp = 0.000000000000000E+000 + T = 551.766143269088 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1063 -552.06492505 + -0.1116 -552.06349385 + -0.1244 -552.05406495 + -0.1587 -552.04408711 + -0.2080 -552.04293556 + -0.2640 -552.04279235 + -0.3202 -552.04263218 + =========== =================== + +* Number of unique alpha determinants 180111 +* Number of unique beta determinants 180152 + +.. >>>>> [ RES MEM : 3.473946 GB ] [ VIRT MEM : 16.200157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2349.156340 s ] [ CPU TIME: 292577.570755 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.617624524980783 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9169743581 0.003219 0.164E-02 + 1 -551.9233825015 0.003804 0.154E-03 + 2 -551.9235280623 0.003892 0.107E-04 + 3 -551.9235594415 0.004020 0.218E-05 + 4 -551.9235641489 0.004053 0.287E-06 + 5 -551.9235648562 0.004055 0.395E-07 + 6 -551.9235649569 0.004058 0.596E-08 + 7 -551.9235649711 0.004061 0.824E-09 + 8 -551.9235649730 0.004063 0.963E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.110527 GB ] [ VIRT MEM : 19.854813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2416.084898 s ] [ CPU TIME: 300167.923845 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.610481 GB ] [ VIRT MEM : 16.331360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2416.324988 s ] [ CPU TIME: 300185.756480 s ] <<<<< .. + +* Energy of state 1 -551.9235649730381 +* S^2 of state 1 0.4062607801664846E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.380440 GB ] [ VIRT MEM : 16.094990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2429.585505 s ] [ CPU TIME: 300379.781584 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.434425 GB ] [ VIRT MEM : 16.137966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2430.414585 s ] [ CPU TIME: 300471.742259 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -551.9235649730381 + +.. >>>>> [ RES MEM : 3.824970 GB ] [ VIRT MEM : 16.499138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2431.332394 s ] [ CPU TIME: 300589.217584 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.844273 GB ] [ VIRT MEM : 16.520626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2431.398781 s ] [ CPU TIME: 300597.717475 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 +* Number of tasks 3448206 +* Number of fragmented tasks 33135 +* Number of threads for PT2 128 +* Memory (Gb) 48.16815622791648 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.020763 0.115E-02 0.529617 0.886E-02 0.018967 0.135E-03 233.6460 + 4 -552.022221 0.177E-02 0.540767 0.136E-01 0.019116 0.186E-03 298.8573 + 5 -552.022077 0.132E-02 0.539750 0.102E-01 0.019106 0.132E-03 363.5335 + 6 -552.021965 0.107E-02 0.537983 0.844E-02 0.019113 0.108E-03 424.3273 + 7 -552.021573 0.988E-03 0.535624 0.748E-02 0.019046 0.115E-03 491.3781 + 8 -552.021483 0.841E-03 0.534374 0.638E-02 0.019050 0.101E-03 546.1759 + 9 -552.021623 0.752E-03 0.535458 0.571E-02 0.019057 0.892E-04 609.0621 + 10 -552.021914 0.734E-03 0.536620 0.523E-02 0.019126 0.106E-03 627.1902 + 11 -552.022365 0.788E-03 0.538911 0.516E-02 0.019213 0.128E-03 661.1437 + 12 -552.022436 0.722E-03 0.539249 0.471E-02 0.019230 0.118E-03 709.9676 + 13 -552.022452 0.663E-03 0.539779 0.436E-02 0.019214 0.109E-03 750.8967 + 14 -552.022319 0.628E-03 0.538564 0.422E-02 0.019206 0.101E-03 805.4520 + 15 -552.022269 0.586E-03 0.538188 0.394E-02 0.019199 0.947E-04 850.1749 + 17 -552.022160 0.562E-03 0.537487 0.388E-02 0.019182 0.863E-04 882.4109 + 18 -552.021975 0.561E-03 0.535971 0.396E-02 0.019163 0.836E-04 937.9839 + 19 -552.021807 0.547E-03 0.535209 0.370E-02 0.019123 0.886E-04 992.5620 + 20 -552.021824 0.518E-03 0.535616 0.353E-02 0.019115 0.844E-04 1045.2327 + 21 -552.021694 0.510E-03 0.534770 0.346E-02 0.019096 0.826E-04 1066.8439 + 22 -552.021824 0.503E-03 0.535065 0.331E-02 0.019138 0.894E-04 1106.1224 + 23 -552.021923 0.491E-03 0.535748 0.324E-02 0.019154 0.868E-04 1135.9046 + 24 -552.021742 0.504E-03 0.534598 0.331E-02 0.019125 0.878E-04 1177.5951 + 25 -552.021660 0.486E-03 0.534098 0.322E-02 0.019115 0.839E-04 1203.4154 + 26 -552.021574 0.475E-03 0.533685 0.312E-02 0.019099 0.822E-04 1217.0961 + 27 -552.021547 0.458E-03 0.533508 0.301E-02 0.019096 0.791E-04 1264.9816 + 28 -552.021816 0.518E-03 0.534932 0.323E-02 0.019145 0.911E-04 1314.6147 + 29 -552.021835 0.500E-03 0.535324 0.314E-02 0.019140 0.880E-04 1363.1948 + 30 -552.021907 0.488E-03 0.535908 0.309E-02 0.019147 0.854E-04 1417.5803 + 31 -552.021848 0.476E-03 0.535419 0.303E-02 0.019141 0.828E-04 1442.5502 + 32 -552.021783 0.465E-03 0.535093 0.295E-02 0.019128 0.812E-04 1497.6368 + 33 -552.021634 0.475E-03 0.534378 0.295E-02 0.019097 0.847E-04 1526.1700 + 34 -552.021557 0.463E-03 0.533656 0.291E-02 0.019094 0.818E-04 1577.6178 + 35 -552.021718 0.478E-03 0.534685 0.301E-02 0.019120 0.837E-04 1609.1425 + 36 -552.021682 0.466E-03 0.534569 0.293E-02 0.019111 0.818E-04 1642.8258 + 37 -552.021656 0.453E-03 0.534264 0.286E-02 0.019113 0.795E-04 1660.9674 + 38 -552.021782 0.459E-03 0.535072 0.290E-02 0.019134 0.803E-04 1683.7690 + 39 -552.021736 0.449E-03 0.534800 0.284E-02 0.019127 0.786E-04 1712.6441 + 40 -552.021798 0.442E-03 0.534861 0.277E-02 0.019148 0.796E-04 1741.7183 + 41 -552.021784 0.431E-03 0.534762 0.270E-02 0.019146 0.776E-04 1794.3991 + 42 -552.021813 0.424E-03 0.534703 0.264E-02 0.019157 0.770E-04 1839.7334 + 43 -552.021757 0.418E-03 0.534395 0.260E-02 0.019148 0.758E-04 1887.6147 + 44 -552.021950 0.452E-03 0.535480 0.276E-02 0.019185 0.830E-04 1896.5055 + 45 -552.021887 0.447E-03 0.535042 0.274E-02 0.019176 0.817E-04 1921.6238 + 46 -552.021742 0.461E-03 0.534290 0.278E-02 0.019151 0.838E-04 1927.4855 + 47 -552.021659 0.458E-03 0.533562 0.282E-02 0.019143 0.823E-04 1980.1374 + 48 -552.021704 0.449E-03 0.533816 0.276E-02 0.019149 0.800E-04 1999.8321 + 49 -552.021696 0.440E-03 0.533584 0.272E-02 0.019155 0.785E-04 2017.9702 + 50 -552.021742 0.434E-03 0.533756 0.267E-02 0.019166 0.777E-04 2058.1884 + 51 -552.021710 0.426E-03 0.533603 0.262E-02 0.019159 0.765E-04 2089.8685 + 52 -552.021792 0.426E-03 0.534034 0.260E-02 0.019176 0.769E-04 2118.6962 + 53 -552.021774 0.418E-03 0.533909 0.256E-02 0.019173 0.755E-04 2131.1629 + 54 -552.021804 0.412E-03 0.534122 0.252E-02 0.019178 0.742E-04 2164.0533 + 55 -552.021820 0.407E-03 0.534383 0.251E-02 0.019175 0.726E-04 2182.3981 + 56 -552.021870 0.403E-03 0.534730 0.249E-02 0.019182 0.715E-04 2194.4587 + 57 -552.021785 0.405E-03 0.534230 0.250E-02 0.019168 0.716E-04 2202.3309 + 58 -552.021779 0.398E-03 0.534264 0.245E-02 0.019164 0.705E-04 2239.0771 + 59 -552.021769 0.391E-03 0.534171 0.241E-02 0.019163 0.693E-04 2241.2481 + 60 -552.021792 0.385E-03 0.534491 0.239E-02 0.019160 0.682E-04 2253.3370 + 61 -552.021818 0.379E-03 0.534620 0.236E-02 0.019164 0.672E-04 2276.3907 + 62 -552.021812 0.373E-03 0.534666 0.232E-02 0.019159 0.664E-04 2292.4160 + 63 -552.021814 0.367E-03 0.534543 0.229E-02 0.019165 0.656E-04 2334.0129 + 64 -552.021911 0.372E-03 0.534916 0.228E-02 0.019190 0.675E-04 2341.7943 + 65 -552.021976 0.372E-03 0.535206 0.227E-02 0.019208 0.687E-04 2348.6824 + 66 -552.022011 0.368E-03 0.535274 0.223E-02 0.019218 0.685E-04 2351.3812 + 67 -552.022044 0.364E-03 0.535465 0.221E-02 0.019224 0.677E-04 2362.0971 + 68 -552.021980 0.364E-03 0.535093 0.221E-02 0.019213 0.676E-04 2389.2746 + 69 -552.021982 0.359E-03 0.535164 0.217E-02 0.019213 0.666E-04 2423.4581 + 70 -552.022014 0.355E-03 0.535438 0.216E-02 0.019215 0.657E-04 2427.9063 + 71 -552.022013 0.350E-03 0.535610 0.214E-02 0.019210 0.649E-04 2468.8292 + 72 -552.022035 0.346E-03 0.535777 0.211E-02 0.019212 0.641E-04 2471.8363 + 73 -552.021984 0.345E-03 0.535481 0.211E-02 0.019203 0.639E-04 2482.2354 + 74 -552.022000 0.350E-03 0.535719 0.212E-02 0.019202 0.649E-04 2526.0435 + 75 -552.021968 0.347E-03 0.535439 0.211E-02 0.019199 0.641E-04 2537.9271 + 76 -552.021919 0.345E-03 0.535155 0.210E-02 0.019191 0.638E-04 2554.6309 + 77 -552.021936 0.341E-03 0.535255 0.208E-02 0.019194 0.630E-04 2597.0311 + 78 -552.021927 0.337E-03 0.535258 0.205E-02 0.019191 0.623E-04 2619.1290 + 79 -552.021932 0.333E-03 0.535239 0.203E-02 0.019193 0.615E-04 2623.9673 + 80 -552.021953 0.329E-03 0.535331 0.200E-02 0.019197 0.609E-04 2660.8377 + 81 -552.021954 0.325E-03 0.535347 0.198E-02 0.019197 0.601E-04 2672.3987 + 82 -552.021932 0.322E-03 0.535197 0.196E-02 0.019194 0.595E-04 2696.0192 + 83 -552.021910 0.319E-03 0.535161 0.193E-02 0.019187 0.592E-04 2699.4386 + 84 -552.021952 0.318E-03 0.535492 0.194E-02 0.019192 0.587E-04 2724.6522 + 85 -552.021909 0.308E-03 0.535282 0.189E-02 0.019183 0.569E-04 2736.9773 + 86 -552.022002 0.318E-03 0.535692 0.191E-02 0.019203 0.597E-04 2758.4810 + 87 -552.021961 0.317E-03 0.535512 0.189E-02 0.019194 0.598E-04 2782.7487 + 88 -552.021930 0.315E-03 0.535366 0.188E-02 0.019186 0.596E-04 2789.2500 + 89 -552.021948 0.312E-03 0.535513 0.186E-02 0.019191 0.591E-04 2807.1425 + 90 -552.021907 0.311E-03 0.535250 0.186E-02 0.019185 0.588E-04 2810.1591 + 91 -552.021936 0.309E-03 0.535375 0.184E-02 0.019192 0.587E-04 2850.8753 + 92 -552.021938 0.306E-03 0.535460 0.183E-02 0.019191 0.580E-04 2865.1513 + 93 -552.021936 0.302E-03 0.535414 0.181E-02 0.019192 0.574E-04 2881.5673 + 94 -552.021971 0.301E-03 0.535510 0.179E-02 0.019201 0.575E-04 2887.3097 + 95 -552.021933 0.300E-03 0.535281 0.179E-02 0.019196 0.572E-04 2895.5149 + 96 -552.021886 0.301E-03 0.534961 0.180E-02 0.019188 0.571E-04 2919.8331 + 97 -552.021895 0.298E-03 0.535040 0.178E-02 0.019189 0.565E-04 2945.5218 + 98 -552.021887 0.295E-03 0.535089 0.176E-02 0.019184 0.561E-04 2957.5106 + 99 -552.021827 0.291E-03 0.534683 0.174E-02 0.019176 0.555E-04 2959.3811 + 100 -552.021870 0.292E-03 0.534908 0.174E-02 0.019184 0.556E-04 2973.1223 + 101 -552.021957 0.302E-03 0.535274 0.176E-02 0.019204 0.585E-04 2984.1153 + 102 -552.021948 0.299E-03 0.535205 0.174E-02 0.019203 0.579E-04 2985.1447 + 103 -552.021955 0.296E-03 0.535407 0.174E-02 0.019199 0.575E-04 3016.0334 + 104 -552.022014 0.299E-03 0.535737 0.175E-02 0.019210 0.580E-04 3051.4230 + 105 -552.022008 0.296E-03 0.535740 0.173E-02 0.019207 0.575E-04 3083.4903 + 106 -552.022007 0.293E-03 0.535751 0.172E-02 0.019206 0.570E-04 3086.3998 + 107 -552.022039 0.292E-03 0.535891 0.171E-02 0.019214 0.571E-04 3093.3468 + 108 -552.022012 0.291E-03 0.535680 0.170E-02 0.019211 0.566E-04 3101.4582 + 109 -552.021992 0.289E-03 0.535592 0.169E-02 0.019207 0.563E-04 3107.1309 + 110 -552.022052 0.284E-03 0.535700 0.164E-02 0.019227 0.569E-04 3120.9324 + 111 -552.022009 0.284E-03 0.535412 0.165E-02 0.019220 0.568E-04 3146.7804 + 112 -552.022028 0.282E-03 0.535624 0.165E-02 0.019220 0.563E-04 3154.2914 + 113 -552.022013 0.280E-03 0.535559 0.163E-02 0.019217 0.559E-04 3175.5637 + 114 -552.022015 0.278E-03 0.535598 0.162E-02 0.019216 0.554E-04 3193.3647 + 115 -552.022052 0.278E-03 0.535795 0.162E-02 0.019223 0.553E-04 3206.3525 + 116 -552.022055 0.276E-03 0.535885 0.161E-02 0.019221 0.549E-04 3209.4096 + 117 -552.022032 0.274E-03 0.535769 0.160E-02 0.019216 0.546E-04 3219.2772 + 118 -552.022050 0.272E-03 0.535820 0.158E-02 0.019221 0.543E-04 3229.8257 + 119 -552.022048 0.270E-03 0.535827 0.157E-02 0.019220 0.539E-04 3237.2071 + 120 -552.022056 0.268E-03 0.535926 0.156E-02 0.019220 0.534E-04 3272.1221 + 121 -552.022057 0.266E-03 0.535916 0.155E-02 0.019221 0.530E-04 3280.1048 + 122 -552.022058 0.263E-03 0.535883 0.154E-02 0.019223 0.526E-04 3293.6612 + 123 -552.022061 0.261E-03 0.535850 0.152E-02 0.019225 0.522E-04 3326.2713 + 124 -552.022021 0.260E-03 0.535588 0.153E-02 0.019218 0.515E-04 3358.2390 + 125 -552.022019 0.258E-03 0.535584 0.151E-02 0.019218 0.510E-04 3384.0265 + 126 -552.022023 0.256E-03 0.535666 0.150E-02 0.019217 0.506E-04 3417.8325 + 127 -552.022051 0.256E-03 0.535794 0.150E-02 0.019224 0.507E-04 3423.2443 + 128 -552.022008 0.257E-03 0.535597 0.150E-02 0.019215 0.511E-04 3447.3174 + 129 -552.022019 0.256E-03 0.535752 0.150E-02 0.019214 0.507E-04 3457.6978 + 131 -552.022027 0.252E-03 0.535839 0.147E-02 0.019214 0.499E-04 3472.7214 + 132 -552.022029 0.250E-03 0.535949 0.147E-02 0.019211 0.496E-04 3479.4009 + 133 -552.022015 0.249E-03 0.535886 0.146E-02 0.019207 0.494E-04 3484.6286 + 134 -552.022002 0.247E-03 0.535808 0.145E-02 0.019206 0.490E-04 3505.7882 + 135 -552.022033 0.247E-03 0.535889 0.144E-02 0.019215 0.495E-04 3511.5639 + 136 -552.022050 0.249E-03 0.536135 0.144E-02 0.019212 0.499E-04 3526.3185 + 137 -552.022105 0.253E-03 0.536402 0.145E-02 0.019224 0.511E-04 3560.0580 + 138 -552.022134 0.253E-03 0.536593 0.146E-02 0.019228 0.509E-04 3577.1071 + 139 -552.022143 0.251E-03 0.536675 0.145E-02 0.019230 0.505E-04 3586.3857 + 141 -552.022190 0.250E-03 0.537070 0.145E-02 0.019233 0.499E-04 3596.4611 + 142 -552.022185 0.248E-03 0.537027 0.144E-02 0.019233 0.496E-04 3613.7405 + 143 -552.022188 0.246E-03 0.537059 0.143E-02 0.019233 0.492E-04 3638.8208 + 144 -552.022185 0.245E-03 0.537006 0.143E-02 0.019233 0.489E-04 3649.5569 + 145 -552.022206 0.244E-03 0.537169 0.143E-02 0.019236 0.486E-04 3653.2687 + 146 -552.022218 0.242E-03 0.537262 0.142E-02 0.019238 0.483E-04 3666.0590 + 147 -552.022200 0.241E-03 0.537180 0.141E-02 0.019235 0.481E-04 3692.7623 + 148 -552.022187 0.240E-03 0.537118 0.140E-02 0.019232 0.478E-04 3704.3824 + 149 -552.022193 0.238E-03 0.537139 0.139E-02 0.019234 0.476E-04 3723.6179 + 150 -552.022232 0.240E-03 0.537368 0.140E-02 0.019240 0.477E-04 3731.2518 + 151 -552.022213 0.239E-03 0.537249 0.139E-02 0.019237 0.475E-04 3742.0228 + 152 -552.022247 0.240E-03 0.537450 0.140E-02 0.019243 0.476E-04 3769.7179 + 153 -552.022246 0.238E-03 0.537399 0.139E-02 0.019244 0.473E-04 3787.1728 + 154 -552.022250 0.237E-03 0.537470 0.138E-02 0.019244 0.470E-04 3811.1586 + 155 -552.022257 0.235E-03 0.537470 0.137E-02 0.019246 0.467E-04 3835.4591 + 156 -552.022277 0.235E-03 0.537525 0.137E-02 0.019252 0.468E-04 3846.0534 + 157 -552.022281 0.233E-03 0.537516 0.136E-02 0.019254 0.465E-04 3855.0729 + 158 -552.022282 0.232E-03 0.537553 0.135E-02 0.019253 0.462E-04 3869.7357 + 159 -552.022295 0.230E-03 0.537622 0.134E-02 0.019255 0.460E-04 3881.9404 + 160 -552.022290 0.229E-03 0.537631 0.133E-02 0.019254 0.457E-04 3903.1650 + 162 -552.022360 0.225E-03 0.538022 0.131E-02 0.019267 0.449E-04 3916.3733 + 163 -552.022361 0.224E-03 0.538058 0.131E-02 0.019266 0.446E-04 3934.2933 + 164 -552.022371 0.223E-03 0.538177 0.130E-02 0.019265 0.444E-04 3941.4325 + 165 -552.022374 0.221E-03 0.538146 0.130E-02 0.019267 0.441E-04 3960.4176 + 167 -552.022447 0.225E-03 0.538482 0.131E-02 0.019283 0.451E-04 3970.0692 + 168 -552.022422 0.225E-03 0.538349 0.131E-02 0.019278 0.451E-04 3983.5294 + 169 -552.022434 0.224E-03 0.538392 0.130E-02 0.019281 0.449E-04 3995.3608 + 170 -552.022424 0.223E-03 0.538314 0.130E-02 0.019280 0.447E-04 4019.3157 + 171 -552.022421 0.222E-03 0.538298 0.129E-02 0.019279 0.444E-04 4036.8813 + 172 -552.022419 0.221E-03 0.538297 0.128E-02 0.019279 0.442E-04 4061.5191 + 173 -552.022413 0.219E-03 0.538298 0.127E-02 0.019277 0.440E-04 4065.5074 + 174 -552.022400 0.218E-03 0.538214 0.127E-02 0.019275 0.437E-04 4084.3996 + 175 -552.022401 0.217E-03 0.538159 0.126E-02 0.019277 0.435E-04 4103.9394 + 176 -552.022396 0.216E-03 0.538150 0.126E-02 0.019275 0.433E-04 4118.0950 + 177 -552.022393 0.215E-03 0.538117 0.125E-02 0.019275 0.431E-04 4125.2064 + 178 -552.022400 0.214E-03 0.538126 0.124E-02 0.019278 0.429E-04 4131.4113 + 179 -552.022384 0.213E-03 0.537986 0.124E-02 0.019276 0.427E-04 4138.1140 + 180 -552.022364 0.213E-03 0.537874 0.124E-02 0.019272 0.426E-04 4144.4691 + 181 -552.022383 0.214E-03 0.537941 0.126E-02 0.019277 0.423E-04 4168.6512 + 182 -552.022374 0.213E-03 0.537900 0.125E-02 0.019275 0.421E-04 4190.1993 + 183 -552.022385 0.212E-03 0.537992 0.125E-02 0.019276 0.419E-04 4193.3171 + 184 -552.022392 0.211E-03 0.538035 0.124E-02 0.019277 0.417E-04 4195.1971 + 185 -552.022389 0.210E-03 0.538009 0.124E-02 0.019277 0.414E-04 4204.2521 + 186 -552.022372 0.210E-03 0.537879 0.124E-02 0.019275 0.412E-04 4219.8324 + 187 -552.022341 0.211E-03 0.537693 0.124E-02 0.019270 0.414E-04 4228.7414 + 188 -552.022349 0.210E-03 0.537735 0.124E-02 0.019271 0.412E-04 4242.8368 + 189 -552.022333 0.210E-03 0.537661 0.123E-02 0.019267 0.412E-04 4248.4159 + 190 -552.022314 0.207E-03 0.537461 0.123E-02 0.019268 0.405E-04 4271.0645 + 191 -552.022316 0.206E-03 0.537450 0.122E-02 0.019269 0.403E-04 4285.8508 + 192 -552.022315 0.205E-03 0.537438 0.121E-02 0.019269 0.401E-04 4292.7577 + 193 -552.022304 0.204E-03 0.537397 0.121E-02 0.019266 0.400E-04 4301.5832 + 194 -552.022281 0.204E-03 0.537276 0.121E-02 0.019262 0.401E-04 4326.5038 + 195 -552.022257 0.205E-03 0.537134 0.121E-02 0.019258 0.401E-04 4332.0540 + 196 -552.022242 0.204E-03 0.537009 0.121E-02 0.019256 0.399E-04 4338.7434 + 197 -552.022256 0.204E-03 0.537073 0.121E-02 0.019259 0.398E-04 4354.3544 + 198 -552.022298 0.207E-03 0.537395 0.124E-02 0.019264 0.399E-04 4370.1155 + 199 -552.022305 0.206E-03 0.537441 0.124E-02 0.019266 0.398E-04 4376.7272 + 200 -552.022309 0.205E-03 0.537488 0.123E-02 0.019266 0.396E-04 4378.0579 + 201 -552.022323 0.204E-03 0.537552 0.123E-02 0.019269 0.395E-04 4391.4971 + 202 -552.022274 0.204E-03 0.537248 0.123E-02 0.019261 0.392E-04 4395.1154 + 203 -552.022274 0.203E-03 0.537253 0.122E-02 0.019261 0.390E-04 4408.8837 + 204 -552.022290 0.203E-03 0.537376 0.123E-02 0.019263 0.389E-04 4410.4809 + 205 -552.022292 0.202E-03 0.537374 0.122E-02 0.019264 0.387E-04 4420.5990 + 206 -552.022312 0.202E-03 0.537441 0.121E-02 0.019269 0.389E-04 4423.9170 + 207 -552.022299 0.201E-03 0.537372 0.121E-02 0.019266 0.388E-04 4445.8270 + 208 -552.022303 0.200E-03 0.537386 0.121E-02 0.019267 0.386E-04 4454.7100 + 209 -552.022279 0.201E-03 0.537237 0.121E-02 0.019263 0.387E-04 4459.9205 + 210 -552.022283 0.200E-03 0.537232 0.120E-02 0.019264 0.385E-04 4462.4161 + 211 -552.022289 0.199E-03 0.537286 0.120E-02 0.019265 0.383E-04 4469.0676 + 212 -552.022286 0.198E-03 0.537296 0.119E-02 0.019264 0.382E-04 4474.0038 + 213 -552.022282 0.197E-03 0.537250 0.119E-02 0.019264 0.380E-04 4487.2528 + 214 -552.022294 0.197E-03 0.537242 0.118E-02 0.019268 0.381E-04 4495.3586 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.926848905416632E-002 + ------- + +.. >>>>> [ RES MEM : 9.281845 GB ] [ VIRT MEM : 21.695404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6939.831418 s ] [ CPU TIME: 874816.008207 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.281845 GB ] [ VIRT MEM : 21.695404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6939.918554 s ] [ CPU TIME: 874820.657744 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8615105973459209 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.92356497 +# PT2 -0.09872943 0.00019684 +# rPT2 -0.09686303 0.00019312 +# +# E+PT2 -552.02229440 0.00019684 +# E+rPT2 -552.02042800 0.00019312 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.062607801664846E-003 + E = -551.923564973038 + Variance = 0.537241691093070 +/- 1.182499046637247E-003 + PT norm = 0.138810983189971 +/- 1.372890245657851E-004 + PT2 = -9.872943131345988E-002 +/- 1.968448032083824E-004 + rPT2 = -9.686302713534899E-002 +/- 1.931236031745131E-004 + E+PT2 = -552.022294404352 +/- 1.968448032083824E-004 + E+rPT2 = -552.020428000173 +/- 1.931236031745131E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.45702280112 + Vee = 404.050740468611 + Vecp = 0.000000000000000E+000 + T = 551.782066710395 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1019 -552.05115467 + -0.1063 -552.05730027 + -0.1116 -552.05959918 + -0.1244 -552.05466750 + -0.1587 -552.04553291 + -0.2080 -552.04383330 + -0.2640 -552.04343934 + =========== =================== + +* Number of unique alpha determinants 290231 +* Number of unique beta determinants 290379 + +.. >>>>> [ RES MEM : 4.551205 GB ] [ VIRT MEM : 17.129009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6965.176108 s ] [ CPU TIME: 877566.815913 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.868073776364326 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9235649730 0.004063 0.172E-02 + 1 -551.9305690818 0.004690 0.183E-03 + 2 -551.9307146638 0.004775 0.991E-05 + 3 -551.9307415607 0.004901 0.158E-05 + 4 -551.9307452179 0.004931 0.266E-06 + 5 -551.9307458435 0.004929 0.379E-07 + 6 -551.9307459433 0.004930 0.675E-08 + 7 -551.9307459599 0.004933 0.102E-08 + 8 -551.9307459625 0.004934 0.163E-09 + 9 -551.9307459629 0.004934 0.206E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.054184 GB ] [ VIRT MEM : 24.462753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7148.326680 s ] [ CPU TIME: 898724.754864 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.819763 GB ] [ VIRT MEM : 17.415863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7148.813418 s ] [ CPU TIME: 898737.456194 s ] <<<<< .. + +* Energy of state 1 -551.9307459629291 +* S^2 of state 1 0.4934130000898516E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.381271 GB ] [ VIRT MEM : 16.943916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7175.178076 s ] [ CPU TIME: 899056.005461 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.469681 GB ] [ VIRT MEM : 17.029861 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7176.740485 s ] [ CPU TIME: 899191.579647 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -551.9307459629291 + +.. >>>>> [ RES MEM : 5.220341 GB ] [ VIRT MEM : 17.712482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7178.448950 s ] [ CPU TIME: 899398.002177 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.259171 GB ] [ VIRT MEM : 17.755455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7178.523729 s ] [ CPU TIME: 899402.173490 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 +* Number of tasks 6590330 +* Number of fragmented tasks 33745 +* Number of threads for PT2 128 +* Memory (Gb) 48.47137125302106 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.022875 0.901E-03 0.510689 0.838E-02 0.017601 0.786E-04 571.4935 + 4 -552.022589 0.681E-03 0.509749 0.572E-02 0.017515 0.108E-03 726.5360 + 5 -552.022685 0.494E-03 0.509050 0.425E-02 0.017561 0.917E-04 874.4143 + 6 -552.022418 0.482E-03 0.506459 0.430E-02 0.017551 0.775E-04 1031.0635 + 7 -552.021756 0.800E-03 0.501910 0.596E-02 0.017448 0.125E-03 1164.7809 + 8 -552.022237 0.866E-03 0.505348 0.637E-02 0.017523 0.133E-03 1312.4095 + 9 -552.022818 0.969E-03 0.508577 0.651E-02 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-552.023612 0.233E-03 0.514393 0.136E-02 0.017764 0.449E-04 11067.5678 + 234 -552.023618 0.232E-03 0.514438 0.136E-02 0.017765 0.447E-04 11090.7249 + 235 -552.023618 0.231E-03 0.514433 0.135E-02 0.017765 0.445E-04 11113.0277 + 236 -552.023621 0.230E-03 0.514467 0.135E-02 0.017765 0.443E-04 11132.1325 + 237 -552.023642 0.230E-03 0.514618 0.134E-02 0.017767 0.444E-04 11156.6628 + 239 -552.023653 0.228E-03 0.514632 0.133E-02 0.017770 0.440E-04 11168.5504 + 241 -552.023656 0.226E-03 0.514638 0.132E-02 0.017772 0.439E-04 11192.3856 + 242 -552.023658 0.226E-03 0.514621 0.132E-02 0.017773 0.437E-04 11211.1729 + 243 -552.023652 0.225E-03 0.514576 0.131E-02 0.017772 0.435E-04 11212.6911 + 244 -552.023641 0.224E-03 0.514500 0.131E-02 0.017770 0.434E-04 11240.3542 + 245 -552.023615 0.225E-03 0.514342 0.131E-02 0.017766 0.434E-04 11252.7993 + 247 -552.023618 0.224E-03 0.514353 0.131E-02 0.017766 0.434E-04 11273.2691 + 248 -552.023642 0.225E-03 0.514476 0.131E-02 0.017771 0.435E-04 11296.2510 + 250 -552.023630 0.223E-03 0.514363 0.130E-02 0.017770 0.431E-04 11307.4991 + 251 -552.023613 0.223E-03 0.514261 0.130E-02 0.017767 0.431E-04 11336.8906 + 253 -552.023604 0.219E-03 0.514240 0.127E-02 0.017765 0.425E-04 11360.5350 + 254 -552.023618 0.218E-03 0.514326 0.127E-02 0.017768 0.424E-04 11367.7416 + 255 -552.023630 0.218E-03 0.514391 0.127E-02 0.017770 0.423E-04 11392.1535 + 256 -552.023628 0.217E-03 0.514371 0.126E-02 0.017770 0.421E-04 11393.3125 + 257 -552.023615 0.217E-03 0.514297 0.126E-02 0.017767 0.420E-04 11420.3587 + 258 -552.023606 0.216E-03 0.514239 0.126E-02 0.017765 0.419E-04 11448.9302 + 259 -552.023612 0.215E-03 0.514262 0.125E-02 0.017767 0.418E-04 11466.5103 + 260 -552.023607 0.214E-03 0.514244 0.125E-02 0.017766 0.416E-04 11489.2384 + 261 -552.023593 0.214E-03 0.514165 0.125E-02 0.017763 0.415E-04 11493.6315 + 262 -552.023589 0.213E-03 0.514142 0.124E-02 0.017763 0.414E-04 11498.7822 + 263 -552.023602 0.213E-03 0.514206 0.124E-02 0.017765 0.413E-04 11521.8955 + 264 -552.023582 0.213E-03 0.514079 0.124E-02 0.017762 0.413E-04 11547.1836 + 265 -552.023577 0.212E-03 0.514041 0.124E-02 0.017761 0.411E-04 11554.3475 + 266 -552.023566 0.212E-03 0.513982 0.123E-02 0.017759 0.410E-04 11579.4118 + 267 -552.023554 0.211E-03 0.513923 0.123E-02 0.017757 0.409E-04 11591.8852 + 268 -552.023548 0.211E-03 0.513866 0.123E-02 0.017756 0.408E-04 11607.9947 + 269 -552.023547 0.210E-03 0.513893 0.122E-02 0.017755 0.407E-04 11620.5116 + 270 -552.023559 0.209E-03 0.513947 0.122E-02 0.017758 0.406E-04 11636.6707 + 271 -552.023542 0.208E-03 0.513882 0.121E-02 0.017753 0.404E-04 11658.0712 + 272 -552.023557 0.208E-03 0.513982 0.121E-02 0.017756 0.403E-04 11675.1889 + 274 -552.023531 0.207E-03 0.513819 0.121E-02 0.017752 0.402E-04 11686.3652 + 275 -552.023517 0.207E-03 0.513740 0.120E-02 0.017750 0.401E-04 11702.8188 + 276 -552.023534 0.207E-03 0.513864 0.121E-02 0.017752 0.401E-04 11722.1448 + 277 -552.023531 0.206E-03 0.513852 0.120E-02 0.017752 0.399E-04 11743.2912 + 278 -552.023554 0.207E-03 0.514009 0.121E-02 0.017755 0.399E-04 11760.4367 + 279 -552.023548 0.206E-03 0.513988 0.120E-02 0.017754 0.398E-04 11774.1802 + 280 -552.023556 0.205E-03 0.514035 0.120E-02 0.017755 0.397E-04 11780.7988 + 281 -552.023549 0.205E-03 0.514023 0.120E-02 0.017753 0.396E-04 11800.1134 + 282 -552.023563 0.204E-03 0.514133 0.120E-02 0.017755 0.395E-04 11805.1395 + 284 -552.023577 0.204E-03 0.514212 0.119E-02 0.017758 0.395E-04 11833.2273 + 286 -552.023570 0.203E-03 0.514249 0.118E-02 0.017754 0.393E-04 11846.3189 + 287 -552.023564 0.202E-03 0.514230 0.118E-02 0.017752 0.392E-04 11861.9386 + 288 -552.023570 0.202E-03 0.514261 0.118E-02 0.017754 0.391E-04 11883.0830 + 289 -552.023573 0.201E-03 0.514270 0.117E-02 0.017755 0.390E-04 11890.3313 + 290 -552.023560 0.201E-03 0.514196 0.117E-02 0.017752 0.389E-04 11918.3852 + 292 -552.023546 0.199E-03 0.514149 0.116E-02 0.017749 0.386E-04 11944.5696 + 293 -552.023547 0.199E-03 0.514152 0.116E-02 0.017749 0.385E-04 11959.6010 + 294 -552.023547 0.198E-03 0.514173 0.115E-02 0.017748 0.384E-04 11986.8910 + 296 -552.023533 0.197E-03 0.514121 0.115E-02 0.017745 0.382E-04 12004.8485 + 297 -552.023543 0.197E-03 0.514159 0.114E-02 0.017747 0.381E-04 12020.7151 + 298 -552.023531 0.196E-03 0.514114 0.114E-02 0.017745 0.381E-04 12032.5281 + 299 -552.023529 0.196E-03 0.514084 0.114E-02 0.017745 0.380E-04 12060.6454 + 300 -552.023535 0.195E-03 0.514098 0.113E-02 0.017746 0.379E-04 12071.0841 + 301 -552.023543 0.195E-03 0.514154 0.113E-02 0.017747 0.378E-04 12075.6994 + 302 -552.023538 0.194E-03 0.514132 0.113E-02 0.017746 0.377E-04 12090.2123 + 303 -552.023539 0.193E-03 0.514157 0.112E-02 0.017746 0.375E-04 12103.8662 + 305 -552.023541 0.192E-03 0.514209 0.112E-02 0.017745 0.373E-04 12120.0084 + 306 -552.023531 0.192E-03 0.514167 0.112E-02 0.017742 0.373E-04 12143.4217 + 307 -552.023531 0.191E-03 0.514156 0.111E-02 0.017743 0.372E-04 12165.5473 + 308 -552.023529 0.191E-03 0.514144 0.111E-02 0.017742 0.370E-04 12181.4340 + 310 -552.023489 0.189E-03 0.513822 0.111E-02 0.017738 0.367E-04 12205.2041 + 311 -552.023476 0.189E-03 0.513747 0.111E-02 0.017736 0.366E-04 12227.4491 + 312 -552.023492 0.189E-03 0.513833 0.111E-02 0.017739 0.366E-04 12242.1890 + 313 -552.023475 0.189E-03 0.513723 0.111E-02 0.017736 0.366E-04 12261.3265 + 314 -552.023488 0.189E-03 0.513802 0.111E-02 0.017738 0.366E-04 12269.7662 + 316 -552.023504 0.188E-03 0.513887 0.110E-02 0.017741 0.364E-04 12292.2721 + 317 -552.023504 0.188E-03 0.513889 0.110E-02 0.017741 0.363E-04 12317.5224 + 318 -552.023513 0.188E-03 0.513949 0.110E-02 0.017743 0.362E-04 12323.3696 + 319 -552.023526 0.187E-03 0.514022 0.110E-02 0.017745 0.361E-04 12334.0879 + 320 -552.023543 0.188E-03 0.514097 0.109E-02 0.017749 0.363E-04 12351.9302 + 322 -552.023546 0.187E-03 0.514116 0.109E-02 0.017749 0.361E-04 12379.3893 + 324 -552.023516 0.187E-03 0.513965 0.109E-02 0.017743 0.361E-04 12388.9965 + 325 -552.023509 0.186E-03 0.513914 0.108E-02 0.017742 0.360E-04 12406.8631 + 327 -552.023502 0.185E-03 0.513870 0.108E-02 0.017741 0.358E-04 12416.8222 + 328 -552.023497 0.185E-03 0.513839 0.108E-02 0.017740 0.357E-04 12431.4298 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.773971784714527E-002 + ------- + +.. >>>>> [ RES MEM : 6.428047 GB ] [ VIRT MEM : 18.415951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19631.004234 s ] [ CPU TIME: 2483239.299289 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.281708 GB ] [ VIRT MEM : 18.267498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19631.143276 s ] [ CPU TIME: 2483239.438220 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8699717145578088 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.93074596 +# PT2 -0.09275058 0.00018460 +# rPT2 -0.09113389 0.00018138 +# +# E+PT2 -552.02349654 0.00018460 +# E+rPT2 -552.02187985 0.00018138 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.934130000898516E-003 + E = -551.930745962929 + Variance = 0.513838585239453 +/- 1.075353407865285E-003 + PT norm = 0.133190532122765 +/- 1.340584193525688E-004 + PT2 = -9.275057653386889E-002 +/- 1.845975356928779E-004 + rPT2 = -9.113388709056862E-002 +/- 1.813799073139864E-004 + E+PT2 = -552.023496539463 +/- 1.845975356928779E-004 + E+rPT2 = -552.021879850020 +/- 1.813799073139864E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.46944401454 + Vee = 404.039262900718 + Vecp = 0.000000000000000E+000 + T = 551.798784501812 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0969 -552.04497454 + -0.1019 -552.04767301 + -0.1063 -552.05206649 + -0.1116 -552.05510858 + -0.1244 -552.05355169 + -0.1587 -552.04631472 + -0.2080 -552.04441822 + =========== =================== + +* Number of unique alpha determinants 473643 +* Number of unique beta determinants 473543 + +.. >>>>> [ RES MEM : 7.033970 GB ] [ VIRT MEM : 20.051907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19730.105573 s ] [ CPU TIME: 2493866.298538 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.17376442253590 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9307459629 0.004934 0.185E-02 + 1 -551.9386608472 0.005613 0.146E-03 + 2 -551.9387968078 0.005682 0.800E-05 + 3 -551.9388194983 0.005801 0.132E-05 + 4 -551.9388225211 0.005829 0.208E-06 + 5 -551.9388229901 0.005824 0.252E-07 + 6 -551.9388230549 0.005820 0.385E-08 + 7 -551.9388230642 0.005820 0.578E-09 + 8 -551.9388230657 0.005819 0.961E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.973858 GB ] [ VIRT MEM : 34.059727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20408.053061 s ] [ CPU TIME: 2572693.044809 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.895676 GB ] [ VIRT MEM : 19.880020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20408.899756 s ] [ CPU TIME: 2572701.659435 s ] <<<<< .. + +* Energy of state 1 -551.9388230656969 +* S^2 of state 1 0.5819381524627597E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 6.886604 GB ] [ VIRT MEM : 19.880020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20466.439661 s ] [ CPU TIME: 2573309.563891 s ] <<<<< .. + +* Number of generators 10485748 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.636616 GB ] [ VIRT MEM : 18.839493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20469.689801 s ] [ CPU TIME: 2573517.439606 s ] <<<<< .. + +* Number of selectors 10485748 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9388230656969 + +.. >>>>> [ RES MEM : 7.594116 GB ] [ VIRT MEM : 19.827621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20473.378336 s ] [ CPU TIME: 2573901.070730 s ] <<<<< .. + +* Number of generators 10485748 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.453739 GB ] [ VIRT MEM : 19.677212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20473.612426 s ] [ CPU TIME: 2573901.304692 s ] <<<<< .. + +* Number of selectors 10485748 +* pt2_n_tasks_max 950 +* Number of tasks 12596007 +* Number of fragmented tasks 34191 +* Number of threads for PT2 128 +* Memory (Gb) 48.28998576089739 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== 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0.214E-03 0.489123 0.127E-02 0.016148 0.403E-04 3537.6791 + 268 -552.025279 0.214E-03 0.489206 0.126E-02 0.016152 0.403E-04 3549.0816 + 269 -552.025272 0.213E-03 0.489186 0.126E-02 0.016150 0.402E-04 3553.9528 + 270 -552.025282 0.212E-03 0.489284 0.126E-02 0.016151 0.401E-04 3562.3523 + 272 -552.025283 0.211E-03 0.489277 0.125E-02 0.016151 0.398E-04 3568.2521 + 274 -552.025249 0.208E-03 0.489051 0.124E-02 0.016146 0.391E-04 3577.7560 + 275 -552.025248 0.207E-03 0.489055 0.123E-02 0.016145 0.390E-04 3591.9402 + 277 -552.025215 0.207E-03 0.488839 0.123E-02 0.016140 0.389E-04 3594.3960 + 279 -552.025179 0.207E-03 0.488643 0.123E-02 0.016133 0.389E-04 3596.1590 + 280 -552.025184 0.207E-03 0.488693 0.123E-02 0.016133 0.388E-04 3600.5307 + 281 -552.025175 0.206E-03 0.488651 0.123E-02 0.016131 0.387E-04 3606.4373 + 282 -552.025179 0.205E-03 0.488705 0.122E-02 0.016131 0.385E-04 3615.5026 + 283 -552.025169 0.205E-03 0.488660 0.122E-02 0.016129 0.385E-04 3629.8343 + 286 -552.025179 0.203E-03 0.488714 0.121E-02 0.016131 0.381E-04 3636.5847 + 289 -552.025172 0.202E-03 0.488742 0.120E-02 0.016128 0.380E-04 3648.4151 + 291 -552.025182 0.201E-03 0.488783 0.119E-02 0.016131 0.378E-04 3656.3677 + 293 -552.025170 0.199E-03 0.488733 0.119E-02 0.016128 0.376E-04 3659.0269 + 294 -552.025150 0.200E-03 0.488591 0.119E-02 0.016125 0.376E-04 3668.1567 + 295 -552.025151 0.196E-03 0.488571 0.117E-02 0.016127 0.369E-04 3669.3965 + 296 -552.025147 0.195E-03 0.488578 0.117E-02 0.016125 0.368E-04 3686.1705 + 299 -552.025168 0.195E-03 0.488714 0.117E-02 0.016129 0.368E-04 3704.8590 + 304 -552.025172 0.195E-03 0.488728 0.116E-02 0.016130 0.368E-04 3715.9373 + 306 -552.025173 0.194E-03 0.488674 0.115E-02 0.016132 0.366E-04 3737.6341 + 310 -552.025175 0.192E-03 0.488675 0.114E-02 0.016132 0.362E-04 3743.8796 + 311 -552.025187 0.191E-03 0.488740 0.114E-02 0.016134 0.362E-04 3756.5729 + 312 -552.025186 0.191E-03 0.488731 0.114E-02 0.016134 0.361E-04 3777.8224 + 316 -552.025205 0.190E-03 0.488802 0.113E-02 0.016138 0.360E-04 3784.3079 + 317 -552.025214 0.190E-03 0.488859 0.113E-02 0.016140 0.360E-04 3791.0326 + 322 -552.025223 0.188E-03 0.488945 0.112E-02 0.016141 0.357E-04 3799.5393 + 325 -552.025209 0.188E-03 0.488858 0.112E-02 0.016138 0.355E-04 3816.7925 + 329 -552.025168 0.188E-03 0.488663 0.111E-02 0.016130 0.356E-04 3823.1870 + 330 -552.025187 0.188E-03 0.488794 0.112E-02 0.016132 0.356E-04 3834.2076 + 332 -552.025160 0.188E-03 0.488634 0.112E-02 0.016128 0.356E-04 3835.4822 + 333 -552.025164 0.188E-03 0.488661 0.111E-02 0.016128 0.355E-04 3837.2898 + 335 -552.025174 0.189E-03 0.488688 0.112E-02 0.016132 0.356E-04 3852.5575 + 340 -552.025152 0.187E-03 0.488554 0.111E-02 0.016127 0.353E-04 3867.8900 + 344 -552.025143 0.185E-03 0.488525 0.109E-02 0.016125 0.350E-04 3880.1433 + 346 -552.025145 0.184E-03 0.488517 0.109E-02 0.016126 0.348E-04 3881.7956 + 348 -552.025141 0.183E-03 0.488495 0.108E-02 0.016125 0.346E-04 3890.8060 + 349 -552.025125 0.183E-03 0.488386 0.109E-02 0.016123 0.346E-04 3896.5118 + 350 -552.025133 0.183E-03 0.488406 0.108E-02 0.016125 0.346E-04 3899.1097 + 351 -552.025124 0.183E-03 0.488358 0.108E-02 0.016123 0.345E-04 3920.4912 + 357 -552.025141 0.181E-03 0.488595 0.107E-02 0.016123 0.343E-04 3936.6360 + 360 -552.025135 0.181E-03 0.488564 0.107E-02 0.016121 0.342E-04 3943.1365 + 361 -552.025141 0.181E-03 0.488558 0.107E-02 0.016124 0.342E-04 3954.8130 + 364 -552.025151 0.180E-03 0.488619 0.106E-02 0.016125 0.340E-04 3961.8374 + 365 -552.025139 0.180E-03 0.488547 0.106E-02 0.016123 0.339E-04 3977.6029 + 370 -552.025119 0.178E-03 0.488424 0.105E-02 0.016120 0.336E-04 3983.3171 + 371 -552.025140 0.178E-03 0.488534 0.106E-02 0.016124 0.337E-04 3993.2759 + 373 -552.025137 0.177E-03 0.488541 0.105E-02 0.016122 0.335E-04 4005.6696 + 375 -552.025135 0.177E-03 0.488543 0.105E-02 0.016122 0.334E-04 4008.3386 + 378 -552.025111 0.176E-03 0.488415 0.104E-02 0.016118 0.332E-04 4019.9645 + 379 -552.025111 0.175E-03 0.488419 0.104E-02 0.016117 0.331E-04 4040.7473 + 383 -552.025108 0.175E-03 0.488428 0.103E-02 0.016116 0.330E-04 4043.9043 + 385 -552.025116 0.175E-03 0.488455 0.103E-02 0.016118 0.331E-04 4053.0482 + 386 -552.025116 0.174E-03 0.488459 0.103E-02 0.016118 0.330E-04 4064.8193 + 387 -552.025103 0.175E-03 0.488372 0.103E-02 0.016116 0.330E-04 4073.5800 + 389 -552.025089 0.174E-03 0.488294 0.103E-02 0.016114 0.329E-04 4083.8244 + 393 -552.025070 0.173E-03 0.488191 0.102E-02 0.016110 0.326E-04 4091.5924 + 394 -552.025072 0.172E-03 0.488206 0.102E-02 0.016110 0.325E-04 4096.0957 + 395 -552.025060 0.172E-03 0.488144 0.102E-02 0.016108 0.325E-04 4116.9018 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.610705037280236E-002 + ------- + +.. >>>>> [ RES MEM : 9.088741 GB ] [ VIRT MEM : 21.053493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24633.933112 s ] [ CPU TIME: 3054672.469783 s ] <<<<< .. + +* Number of generators 10485748 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.054543 GB ] [ VIRT MEM : 21.017982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24634.206115 s ] [ CPU TIME: 3054672.742660 s ] <<<<< .. + +* Number of selectors 10485748 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.93882307 +# PT2 -0.08623548 0.00017094 +# rPT2 -0.08486850 0.00016823 +# +# E+PT2 -552.02505855 0.00017094 +# E+rPT2 -552.02369157 0.00016823 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 5.819381524627597E-003 + E = -551.938823065697 + Variance = 0.488158042174432 +/- 1.010173330278492E-003 + PT norm = 0.126913554724475 +/- 1.271132284753849E-004 + PT2 = -8.623548279188126E-002 +/- 1.709395700279939E-004 + rPT2 = -8.486850156215538E-002 +/- 1.682298828310240E-004 + E+PT2 = -552.025058548489 +/- 1.709395700279939E-004 + E+rPT2 = -552.023691567259 +/- 1.682298828310240E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.47982856370 + Vee = 404.023851297415 + Vecp = 0.000000000000000E+000 + T = 551.816503551517 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0911 -552.04823239 + -0.0969 -552.04677178 + -0.1019 -552.04761507 + -0.1063 -552.05022079 + -0.1116 -552.05262550 + -0.1244 -552.05242731 + -0.1587 -552.04688093 + =========== =================== + +Wall time: 6:50:46 + diff --git a/output/thiophene.locfci.out b/output/thiophene.locfci.out new file mode 100644 index 0000000..070e947 --- /dev/null +++ b/output/thiophene.locfci.out @@ -0,0 +1,8467 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform thiophene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 18/05/2021 01:12:26 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : thiophene + + +Task server running : tcp://10.131.13.218:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.029771 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016331 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038685 s ] [ CPU TIME: 0.408133 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065457 s ] [ CPU TIME: 3.808852 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068103 s ] [ CPU TIME: 4.144232 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016514 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.083770 s ] [ CPU TIME: 6.135886 s ] <<<<< .. + + AO map initialized : 12253725 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089205 s ] [ CPU TIME: 6.816574 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090180 s ] [ CPU TIME: 6.941071 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091054 s ] [ CPU TIME: 7.052667 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016846 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102142 s ] [ CPU TIME: 8.412215 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016895 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107300 s ] [ CPU TIME: 9.044236 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117793 s ] [ CPU TIME: 10.316639 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119360 s ] [ CPU TIME: 10.516598 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123815 s ] [ CPU TIME: 11.077619 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019596 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.196401 s ] [ CPU TIME: 16.467894 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019596 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199095 s ] [ CPU TIME: 16.815600 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207505 s ] [ CPU TIME: 17.884925 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019855 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221259 s ] [ CPU TIME: 19.632332 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019871 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237702 s ] [ CPU TIME: 21.721340 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.234796 -0.052169 +C 6.000000 0.000000 -1.234796 -0.052169 +C 6.000000 0.000000 0.711065 -1.313935 +C 6.000000 0.000000 -0.711065 -1.313935 +S 16.000000 0.000000 0.000000 1.149641 +H 1.000000 0.000000 2.270319 0.235893 +H 1.000000 0.000000 -2.270319 0.235893 +H 1.000000 0.000000 1.316382 -2.205444 +H 1.000000 0.000000 -1.316382 -2.205444 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0748 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 75.8041572570801 MB + Number of AO integrals : 6444674 + cpu time : 388.201492000000 s + wall time : 3.20020413398743 s ( x 121.305227962538 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123337 GB ] [ VIRT MEM : 8.905045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.285609 s ] [ CPU TIME: 394.382518 s ] <<<<< .. + + Read mo_coef + Buffers : 28.68890 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740498 GB ] [ VIRT MEM : 11.403496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.361654 s ] [ CPU TIME: 401.805639 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740498 GB ] [ VIRT MEM : 11.403496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.362384 s ] [ CPU TIME: 401.902322 s ] <<<<< .. + + 29.29293 % in 2.47863197326660 s 128.619323730469 MB + Molecular integrals provided: + Size of MO map 128.619190216064 MB + Number of MO integrals: 6763670 + cpu time : 273.850920000000 s + wall time : 2.95610690116882 s ( x 92.6390449180716 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.844006 GB ] [ VIRT MEM : 9.764050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.242577 s ] [ CPU TIME: 668.497118 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.844006 GB ] [ VIRT MEM : 9.764050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.243863 s ] [ CPU TIME: 668.660818 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.844059 GB ] [ VIRT MEM : 9.764050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.258647 s ] [ CPU TIME: 670.539509 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.844059 GB ] [ VIRT MEM : 9.764050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.259358 s ] [ CPU TIME: 670.629905 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.847046 GB ] [ VIRT MEM : 9.767036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.263260 s ] [ CPU TIME: 671.128388 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.847794 GB ] [ VIRT MEM : 9.770947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.279025 s ] [ CPU TIME: 673.126877 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.847794 GB ] [ VIRT MEM : 9.770947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.279821 s ] [ CPU TIME: 673.231141 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.539005 GB ] [ VIRT MEM : 11.892719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.495216 s ] [ CPU TIME: 700.372432 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.539005 GB ] [ VIRT MEM : 11.892719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.496045 s ] [ CPU TIME: 700.452740 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.539005 GB ] [ VIRT MEM : 11.892719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.510285 s ] [ CPU TIME: 701.777521 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.548527 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.608710 s ] [ CPU TIME: 714.141649 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.548527 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.657700 s ] [ CPU TIME: 720.415726 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.548527 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.658620 s ] [ CPU TIME: 720.532625 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.548824 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.709552 s ] [ CPU TIME: 727.051679 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.548824 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.710473 s ] [ CPU TIME: 727.169176 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.548824 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.710721 s ] [ CPU TIME: 727.203060 s ] <<<<< .. + +* Nuclear repulsion energy 202.7006506490766 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.548824 GB ] [ VIRT MEM : 11.952827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.711796 s ] [ CPU TIME: 727.337737 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.553936 GB ] [ VIRT MEM : 11.955814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.719545 s ] [ CPU TIME: 728.325518 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.955948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.747350 s ] [ CPU TIME: 731.848095 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.748305 s ] [ CPU TIME: 731.970101 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.749155 s ] [ CPU TIME: 732.078559 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.749969 s ] [ CPU TIME: 732.181306 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.750856 s ] [ CPU TIME: 732.296338 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.751727 s ] [ CPU TIME: 732.406414 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.752632 s ] [ CPU TIME: 732.521473 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.753549 s ] [ CPU TIME: 732.638249 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.754320 s ] [ CPU TIME: 732.736757 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.554573 GB ] [ VIRT MEM : 11.958935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.755141 s ] [ CPU TIME: 732.841008 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583672 GB ] [ VIRT MEM : 11.994125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.762273 s ] [ CPU TIME: 733.727629 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.583672 GB ] [ VIRT MEM : 11.994125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.768450 s ] [ CPU TIME: 734.513617 s ] <<<<< .. + +* Energy of state 1 -551.3185150327791 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.583881 GB ] [ VIRT MEM : 11.994316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.972932 s ] [ CPU TIME: 760.489057 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583881 GB ] [ VIRT MEM : 11.994316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.973692 s ] [ CPU TIME: 760.588520 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583881 GB ] [ VIRT MEM : 11.994316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.974503 s ] [ CPU TIME: 760.691549 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.583881 GB ] [ VIRT MEM : 11.994316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.975343 s ] [ CPU TIME: 760.799796 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.584126 GB ] [ VIRT MEM : 12.003300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.975990 s ] [ CPU TIME: 760.881359 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.584354 GB ] [ VIRT MEM : 12.010292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.977099 s ] [ CPU TIME: 761.021767 s ] <<<<< .. + +* Number of core MOs 9 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3185150327791 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 10 11 12 13 14 15 + 16 17 18 19 20 21 + 22 23 24 25 26 27 + 28 29 30 31 32 33 + 34 35 36 37 38 39 + 40 41 42 43 44 45 + 46 47 48 49 50 51 + 52 53 54 55 56 57 + 58 59 60 61 62 63 + 64 65 66 67 68 69 + 70 71 72 73 74 75 + 76 77 78 79 80 81 + 82 83 84 85 86 87 + 88 89 90 91 92 93 + 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.588650 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.005726 s ] [ CPU TIME: 762.860407 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.588764 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.091864 s ] [ CPU TIME: 773.884269 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.588764 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.092734 s ] [ CPU TIME: 773.997697 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.588764 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.093669 s ] [ CPU TIME: 774.116887 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.588764 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.094570 s ] [ CPU TIME: 774.231763 s ] <<<<< .. + + Overlap of perturbed states: + 0.204105902764130 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4923618812071540E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.31851503 +# PT2 -0.61130977 0.00000000 +# rPT2 -0.50768771 0.00000000 +# +# E+PT2 -551.92982480 0.00000000 +# E+rPT2 -551.82620274 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.318515032779 + Variance = 1.94486192851726 +/- 0.000000000000000E+000 + PT norm = 0.451780812744554 +/- 0.000000000000000E+000 + PT2 = -0.611309766898766 +/- 0.000000000000000E+000 + rPT2 = -0.507687708776655 +/- 0.000000000000000E+000 + E+PT2 = -551.929824799678 +/- 0.000000000000000E+000 + E+rPT2 = -551.826202741556 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.588974 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.296307 s ] [ CPU TIME: 787.082585 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 = 202.700650649077 + Ven = -1710.46318856344 + Vee = 405.004181962268 + Vecp = 0.000000000000000E+000 + T = 551.439840919318 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.595470 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.402413 s ] [ CPU TIME: 800.529883 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.595474 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.407813 s ] [ CPU TIME: 801.212744 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.595474 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.412526 s ] [ CPU TIME: 801.802522 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.595474 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.444738 s ] [ CPU TIME: 805.873643 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.596745 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.464359 s ] [ CPU TIME: 808.366241 s ] <<<<< .. + +* Energy of state 1 -551.3486837538135 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.596790 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.632705 s ] [ CPU TIME: 829.756216 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.596790 GB ] [ VIRT MEM : 12.013783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.633133 s ] [ CPU TIME: 829.812577 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3486837538135 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.188623239051174 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5442769869280489E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.34868375 +# PT2 -0.57161759 0.00000000 +# rPT2 -0.48090730 0.00000000 +# +# E+PT2 -551.92030134 0.00000000 +# E+rPT2 -551.82959105 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.348683753813 + Variance = 1.84638180065041 +/- 0.000000000000000E+000 + PT norm = 0.434307769964082 +/- 0.000000000000000E+000 + PT2 = -0.571617589937754 +/- 0.000000000000000E+000 + rPT2 = -0.480907297752357 +/- 0.000000000000000E+000 + E+PT2 = -551.920301343751 +/- 0.000000000000000E+000 + E+rPT2 = -551.829591051566 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.51168733554 + Vee = 404.965174425684 + Vecp = 0.000000000000000E+000 + T = 551.497178506966 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5077 -551.89043638 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.604282 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.897614 s ] [ CPU TIME: 861.441991 s ] <<<<< .. + +* Energy of state 1 -551.3804949969947 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.604362 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.961198 s ] [ CPU TIME: 869.521698 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.604362 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.961607 s ] [ CPU TIME: 869.577079 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3804949969947 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.176143035697168 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1151504800324392 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.38049500 +# PT2 -0.53768311 0.00000000 +# rPT2 -0.45715793 0.00000000 +# +# E+PT2 -551.91817811 0.00000000 +# E+rPT2 -551.83765292 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.380494996995 + Variance = 1.75247530943200 +/- 0.000000000000000E+000 + PT norm = 0.419693978628677 +/- 0.000000000000000E+000 + PT2 = -0.537683112475079 +/- 0.000000000000000E+000 + rPT2 = -0.457157927357333 +/- 0.000000000000000E+000 + E+PT2 = -551.918178109470 +/- 0.000000000000000E+000 + E+rPT2 = -551.837652924352 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.56015946815 + Vee = 404.927943814933 + Vecp = 0.000000000000000E+000 + T = 551.551070007144 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4809 -551.99283805 + -0.5077 -551.93933173 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.604630 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.301567 s ] [ CPU TIME: 908.815842 s ] <<<<< .. + +* Energy of state 1 -551.4105914058318 +* S^2 of state 1 0.8368802720114888E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.604702 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.369753 s ] [ CPU TIME: 917.472680 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.604702 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.370213 s ] [ CPU TIME: 917.532560 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4105914058318 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.159564304658608 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1708159857704954 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.41059141 +# PT2 -0.50427999 0.00000000 +# rPT2 -0.43488748 0.00000000 +# +# E+PT2 -551.91487140 0.00000000 +# E+rPT2 -551.84547888 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 8.368802720114888E-003 + E = -551.410591405832 + Variance = 1.69586294858179 +/- 0.000000000000000E+000 + PT norm = 0.399455009555028 +/- 0.000000000000000E+000 + PT2 = -0.504279994077514 +/- 0.000000000000000E+000 + rPT2 = -0.434887476314633 +/- 0.000000000000000E+000 + E+PT2 = -551.914871399909 +/- 0.000000000000000E+000 + E+rPT2 = -551.845478882146 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.58386911092 + Vee = 404.892626286806 + Vecp = 0.000000000000000E+000 + T = 551.580000769202 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4572 -551.99830071 + -0.4809 -551.99554391 + -0.5077 -551.96157574 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.607819 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.679590 s ] [ CPU TIME: 952.334480 s ] <<<<< .. + +* Energy of state 1 -551.4406154142598 +* S^2 of state 1 0.1043103825213842E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.607868 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.768704 s ] [ CPU TIME: 963.623497 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.607868 GB ] [ VIRT MEM : 12.019039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.772119 s ] [ CPU TIME: 964.062185 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4406154142598 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.149085191902333 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2238078412979414 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.44061541 +# PT2 -0.47667727 0.00000000 +# rPT2 -0.41483197 0.00000000 +# +# E+PT2 -551.91729269 0.00000000 +# E+rPT2 -551.85544738 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.043103825213842E-003 + E = -551.440615414260 + Variance = 1.62221614353533 +/- 0.000000000000000E+000 + PT norm = 0.386115516267260 +/- 0.000000000000000E+000 + PT2 = -0.476677273759008 +/- 0.000000000000000E+000 + rPT2 = -0.414831969916747 +/- 0.000000000000000E+000 + E+PT2 = -551.917292688019 +/- 0.000000000000000E+000 + E+rPT2 = -551.855447384177 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.54959076363 + Vee = 404.819196004942 + Vecp = 0.000000000000000E+000 + T = 551.589128695348 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4349 -552.06163781 + -0.4572 -552.02878527 + -0.4809 -552.01455429 + -0.5077 -551.98457478 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.611801 GB ] [ VIRT MEM : 12.177284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.151807 s ] [ CPU TIME: 1006.688724 s ] <<<<< .. + +* Energy of state 1 -551.4747906382634 +* S^2 of state 1 0.2961257278356678E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.611805 GB ] [ VIRT MEM : 12.177284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.314015 s ] [ CPU TIME: 1027.238083 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 50 +* Number of unique alpha determinants 50 + +.. >>>>> [ RES MEM : 1.611805 GB ] [ VIRT MEM : 12.177284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.314469 s ] [ CPU TIME: 1027.299923 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4747906382634 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.134943328689724 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2829517266719048 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.47479064 +# PT2 -0.44231657 0.00000000 +# rPT2 -0.38972569 0.00000000 +# +# E+PT2 -551.91710721 0.00000000 +# E+rPT2 -551.86451633 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.961257278356678E-003 + E = -551.474790638263 + Variance = 1.54864509531950 +/- 0.000000000000000E+000 + PT norm = 0.367346333437159 +/- 0.000000000000000E+000 + PT2 = -0.442316573809211 +/- 0.000000000000000E+000 + rPT2 = -0.389725691695865 +/- 0.000000000000000E+000 + E+PT2 = -551.917107212073 +/- 0.000000000000000E+000 + E+rPT2 = -551.864516329959 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.55777095818 + Vee = 404.765613421744 + Vecp = 0.000000000000000E+000 + T = 551.616716249100 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4148 -552.00529391 + -0.4349 -552.02827704 + -0.4572 -552.02315762 + -0.4809 -552.01616196 + -0.5077 -551.99516445 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.614502 GB ] [ VIRT MEM : 12.355171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.725454 s ] [ CPU TIME: 1071.736343 s ] <<<<< .. + +* Energy of state 1 -551.5078676820928 +* S^2 of state 1 0.1324247814178623E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.614544 GB ] [ VIRT MEM : 12.355171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.828642 s ] [ CPU TIME: 1084.746633 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 87 +* Number of unique alpha determinants 87 + +.. >>>>> [ RES MEM : 1.614544 GB ] [ VIRT MEM : 12.355171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.829135 s ] [ CPU TIME: 1084.811026 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5078676820928 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.121148743305859 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3391743726063983 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.50786768 +# PT2 -0.40818364 0.00000000 +# rPT2 -0.36407626 0.00000000 +# +# E+PT2 -551.91605132 0.00000000 +# E+rPT2 -551.87194394 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.324247814178623E-002 + E = -551.507867682093 + Variance = 1.46991970224303 +/- 0.000000000000000E+000 + PT norm = 0.348064280422251 +/- 0.000000000000000E+000 + PT2 = -0.408183639751291 +/- 0.000000000000000E+000 + rPT2 = -0.364076258559329 +/- 0.000000000000000E+000 + E+PT2 = -551.916051321844 +/- 0.000000000000000E+000 + E+rPT2 = -551.871943940652 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.56394126798 + Vee = 404.714136683468 + Vecp = 0.000000000000000E+000 + T = 551.641286253345 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3897 -551.97737382 + -0.4148 -551.99052875 + -0.4349 -552.00769572 + -0.4572 -552.01052392 + -0.4809 -552.00922102 + -0.5077 -551.99613579 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.622036 GB ] [ VIRT MEM : 12.574093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.466562 s ] [ CPU TIME: 1164.785256 s ] <<<<< .. + +* Energy of state 1 -551.5543401922230 +* S^2 of state 1 0.2305105007192572E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.621956 GB ] [ VIRT MEM : 12.572548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.584432 s ] [ CPU TIME: 1179.601542 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 130 +* Number of unique alpha determinants 130 + +.. >>>>> [ RES MEM : 1.621956 GB ] [ VIRT MEM : 12.572548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.585064 s ] [ CPU TIME: 1179.683740 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5543401922230 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.104247575098636 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4158084537681621 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.55434019 +# PT2 -0.36200403 0.00000000 +# rPT2 -0.32782868 0.00000000 +# +# E+PT2 -551.91634422 0.00000000 +# E+rPT2 -551.88216888 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.305105007192572E-002 + E = -551.554340192223 + Variance = 1.35040224034290 +/- 0.000000000000000E+000 + PT norm = 0.322873930658138 +/- 0.000000000000000E+000 + PT2 = -0.362004030148769 +/- 0.000000000000000E+000 + rPT2 = -0.327828684719034 +/- 0.000000000000000E+000 + E+PT2 = -551.916344222372 +/- 0.000000000000000E+000 + E+rPT2 = -551.882168876942 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.59902786784 + Vee = 404.657990215442 + Vecp = 0.000000000000000E+000 + T = 551.686046811097 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3641 -551.97464479 + -0.3897 -551.97562647 + -0.4148 -551.98233127 + -0.4349 -551.99346314 + -0.4572 -551.99822239 + -0.4809 -551.99991335 + -0.5077 -551.99288757 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.636532 GB ] [ VIRT MEM : 13.115131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.627222 s ] [ CPU TIME: 1311.452391 s ] <<<<< .. + +* Energy of state 1 -551.6059759807403 +* S^2 of state 1 0.1529768956459375E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.636532 GB ] [ VIRT MEM : 13.115131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.023580 s ] [ CPU TIME: 1361.531628 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 212 +* Number of unique alpha determinants 212 + +.. >>>>> [ RES MEM : 1.636532 GB ] [ VIRT MEM : 13.115131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.024376 s ] [ CPU TIME: 1361.635258 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.6059759807403 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 8.663720171877799E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4973319833189022 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.60597598 +# PT2 -0.31298532 0.00000000 +# rPT2 -0.28803111 0.00000000 +# +# E+PT2 -551.91896130 0.00000000 +# E+rPT2 -551.89400709 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.529768956459375E-002 + E = -551.605975980740 + Variance = 1.22157834070432 +/- 0.000000000000000E+000 + PT norm = 0.294341980897693 +/- 0.000000000000000E+000 + PT2 = -0.312985315208294 +/- 0.000000000000000E+000 + rPT2 = -0.288031106162418 +/- 0.000000000000000E+000 + E+PT2 = -551.918961295949 +/- 0.000000000000000E+000 + E+rPT2 = -551.894007086903 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.58277856440 + Vee = 404.575786088019 + Vecp = 0.000000000000000E+000 + T = 551.700365846567 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3278 -551.97968498 + -0.3641 -551.97751592 + -0.3897 -551.97721806 + -0.4148 -551.98048225 + -0.4349 -551.98728284 + -0.4572 -551.99122958 + -0.4809 -551.99343294 + =========== =================== + +* Number of unique alpha determinants 341 +* Number of unique beta determinants 341 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.642670 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.243692 s ] [ CPU TIME: 1515.936049 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.244709 s ] [ CPU TIME: 1516.070812 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.245652 s ] [ CPU TIME: 1516.191904 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.246668 s ] [ CPU TIME: 1516.322328 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.248164 s ] [ CPU TIME: 1516.514410 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.642700 GB ] [ VIRT MEM : 13.130783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.248451 s ] [ CPU TIME: 1516.553504 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3726355731487274E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.6059759807 0.015298 0.161E-01 + 1 -551.6581339005 0.018692 0.178E-03 + 2 -551.6587022289 0.018810 0.745E-05 + 3 -551.6587270566 0.018783 0.347E-06 + 4 -551.6587281946 0.018796 0.161E-07 + 5 -551.6587282509 0.018802 0.643E-09 + 6 -551.6587282532 0.018802 0.316E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.644112 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.270345 s ] [ CPU TIME: 1519.362596 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.644112 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.270609 s ] [ CPU TIME: 1519.398897 s ] <<<<< .. + +* Energy of state 1 -551.6587282531757 +* S^2 of state 1 0.1880165248870798E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.644268 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.608344 s ] [ CPU TIME: 1561.837089 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.644268 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.614809 s ] [ CPU TIME: 1562.662155 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.6587282531757 + +.. >>>>> [ RES MEM : 1.644272 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.618372 s ] [ CPU TIME: 1563.118626 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + +.. >>>>> [ RES MEM : 1.644272 GB ] [ VIRT MEM : 13.131840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.624262 s ] [ CPU TIME: 1563.869593 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3304825574159622E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.924782 0.286E-03 1.095982 0.198E-02 0.070265 0.465E-04 1.1899 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.029452474568409E-002 + ------- + +.. >>>>> [ RES MEM : 1.651447 GB ] [ VIRT MEM : 13.128777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.043384 s ] [ CPU TIME: 1743.219662 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.651447 GB ] [ VIRT MEM : 13.128777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.049754 s ] [ CPU TIME: 1744.042109 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5759984943064203 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.65872825 +# PT2 -0.26608084 0.00003432 +# rPT2 -0.24860525 0.00003207 +# +# E+PT2 -551.92480909 0.00003432 +# E+rPT2 -551.90733350 0.00003207 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.880165248870798E-002 + E = -551.658728253176 + Variance = 1.09511047779570 +/- 3.530434857617419E-004 + PT norm = 0.265131146313827 +/- 8.448265928917402E-006 + PT2 = -0.266080839540766 +/- 3.432177305498593E-005 + rPT2 = -0.248605251534843 +/- 3.206759659276144E-005 + E+PT2 = -551.924809092716 +/- 3.432177305498593E-005 + E+rPT2 = -551.907333504711 +/- 3.206759659276144E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.60688364108 + Vee = 404.514347545341 + Vecp = 0.000000000000000E+000 + T = 551.733157193491 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2880 -551.99136510 + -0.3278 -551.98602393 + -0.3641 -551.98276977 + -0.3897 -551.98145275 + -0.4148 -551.98268605 + -0.4349 -551.98669268 + -0.4572 -551.98935732 + =========== =================== + +* Number of unique alpha determinants 622 +* Number of unique beta determinants 622 + +.. >>>>> [ RES MEM : 1.653038 GB ] [ VIRT MEM : 13.128777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.114195 s ] [ CPU TIME: 1752.286868 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6994213908910751E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.6587282532 0.018802 0.153E-01 + 1 -551.7102387877 0.016770 0.303E-03 + 2 -551.7112267299 0.017144 0.205E-04 + 3 -551.7112858979 0.017048 0.189E-05 + 4 -551.7112900244 0.017037 0.738E-07 + 5 -551.7112902630 0.017034 0.381E-08 + 6 -551.7112902757 0.017033 0.219E-09 + 7 -551.7112902765 0.017033 0.140E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.655663 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.149554 s ] [ CPU TIME: 1756.803054 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.655663 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.149810 s ] [ CPU TIME: 1756.839370 s ] <<<<< .. + +* Energy of state 1 -551.7112902764986 +* S^2 of state 1 0.1703276030676810E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.655796 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.471395 s ] [ CPU TIME: 1796.864935 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.655796 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.476506 s ] [ CPU TIME: 1797.517725 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.7112902764986 + +.. >>>>> [ RES MEM : 1.655891 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.482615 s ] [ CPU TIME: 1798.298899 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + +.. >>>>> [ RES MEM : 1.655891 GB ] [ VIRT MEM : 13.131233 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.487087 s ] [ CPU TIME: 1798.868602 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5760233551263809E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.934007 0.940E-03 0.976876 0.691E-02 0.055703 0.129E-03 2.0572 + 69 -551.934099 0.274E-04 0.976658 0.220E-03 0.055739 0.398E-05 3.0928 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.573801986160970E-002 + ------- + +.. >>>>> [ RES MEM : 1.675625 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.827464 s ] [ CPU TIME: 2222.784387 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.675625 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.832382 s ] [ CPU TIME: 2223.420468 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6490362453116312 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.71129028 +# PT2 -0.22280990 0.00001845 +# rPT2 -0.21104658 0.00001747 +# +# E+PT2 -551.93410018 0.00001845 +# E+rPT2 -551.92233686 0.00001747 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.703276030676810E-002 + E = -551.711290276499 + Variance = 0.976704096027403 +/- 1.321828543180874E-004 + PT norm = 0.236089008345602 +/- 6.150272433203908E-006 + PT2 = -0.222809902325986 +/- 1.844731541374051E-005 + rPT2 = -0.211046583654525 +/- 1.747338361098207E-005 + E+PT2 = -551.934100178825 +/- 1.844731541374051E-005 + E+rPT2 = -551.922336860153 +/- 1.747338361098207E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.61972776597 + Vee = 404.446734467141 + Vecp = 0.000000000000000E+000 + T = 551.761052373250 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2486 -552.00664248 + -0.2880 -551.99954468 + -0.3278 -551.99370247 + -0.3641 -551.98969199 + -0.3897 -551.98759427 + -0.4148 -551.98750558 + -0.4349 -551.98966328 + =========== =================== + +* Number of unique alpha determinants 1075 +* Number of unique beta determinants 1076 + +.. >>>>> [ RES MEM : 1.676140 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.894146 s ] [ CPU TIME: 2231.333106 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1296304538846016E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.7112902765 0.017033 0.148E-01 + 1 -551.7635404832 0.014759 0.330E-03 + 2 -551.7646551244 0.015157 0.364E-04 + 3 -551.7647277187 0.015111 0.415E-05 + 4 -551.7647359649 0.015132 0.245E-06 + 5 -551.7647367934 0.015145 0.238E-07 + 6 -551.7647368728 0.015149 0.179E-08 + 7 -551.7647368790 0.015150 0.109E-09 + 8 -551.7647368794 0.015150 0.784E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.680733 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.961461 s ] [ CPU TIME: 2239.991435 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.680733 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.961775 s ] [ CPU TIME: 2240.036935 s ] <<<<< .. + +* Energy of state 1 -551.7647368793706 +* S^2 of state 1 0.1514969728280078E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.680809 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.304701 s ] [ CPU TIME: 2281.159424 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.680809 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.308948 s ] [ CPU TIME: 2281.699713 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.7647368793706 + +.. >>>>> [ RES MEM : 1.680946 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.312734 s ] [ CPU TIME: 2282.187251 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + +.. >>>>> [ RES MEM : 1.680946 GB ] [ VIRT MEM : 13.161293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.315469 s ] [ CPU TIME: 2282.535353 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1067100778222084 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.946517 0.693E-03 0.860590 0.411E-02 0.042339 0.124E-03 3.5697 + 69 -551.947043 0.305E-04 0.864569 0.272E-03 0.042415 0.365E-05 4.5921 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.241305245455529E-002 + ------- + +.. >>>>> [ RES MEM : 1.767582 GB ] [ VIRT MEM : 13.247459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.183167 s ] [ CPU TIME: 2902.071175 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.767582 GB ] [ VIRT MEM : 13.247459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.186354 s ] [ CPU TIME: 2902.484838 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7173074378349865 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.76473688 +# PT2 -0.18229385 0.00002992 +# rPT2 -0.17487679 0.00002870 +# +# E+PT2 -551.94703073 0.00002992 +# E+rPT2 -551.93961367 0.00002870 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.514969728280078E-002 + E = -551.764736879371 + Variance = 0.864497553009911 +/- 2.592904027757186E-004 + PT norm = 0.205944294542372 +/- 8.938333292392484E-006 + PT2 = -0.182293850777624 +/- 2.991879127360006E-005 + rPT2 = -0.174876792216271 +/- 2.870147414515840E-005 + E+PT2 = -551.947030730148 +/- 2.991879127360006E-005 + E+rPT2 = -551.939613671587 +/- 2.870147414515840E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.62845108053 + Vee = 404.379684075709 + Vecp = 0.000000000000000E+000 + T = 551.783379476371 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2110 -552.02314507 + -0.2486 -552.01564696 + -0.2880 -552.00856072 + -0.3278 -552.00245397 + -0.3641 -551.99793062 + -0.3897 -551.99523987 + -0.4148 -551.99422381 + =========== =================== + +* Number of unique alpha determinants 2077 +* Number of unique beta determinants 2077 + +.. >>>>> [ RES MEM : 1.770016 GB ] [ VIRT MEM : 13.247459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.335137 s ] [ CPU TIME: 2921.492453 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2538885921239853E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.7647368794 0.015150 0.126E-01 + 1 -551.8107482664 0.011098 0.321E-03 + 2 -551.8118199385 0.011511 0.383E-04 + 3 -551.8118985139 0.011572 0.338E-05 + 4 -551.8119097484 0.011638 0.386E-06 + 5 -551.8119110588 0.011665 0.320E-07 + 6 -551.8119111696 0.011670 0.290E-08 + 7 -551.8119111799 0.011670 0.293E-09 + 8 -551.8119111809 0.011670 0.282E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.778675 GB ] [ VIRT MEM : 13.257248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.427917 s ] [ CPU TIME: 2933.362725 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.775623 GB ] [ VIRT MEM : 13.252354 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.428776 s ] [ CPU TIME: 2933.477519 s ] <<<<< .. + +* Energy of state 1 -551.8119111809148 +* S^2 of state 1 0.1166977609615815E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.774143 GB ] [ VIRT MEM : 13.248444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.850943 s ] [ CPU TIME: 2983.782029 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.774143 GB ] [ VIRT MEM : 13.248444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.855341 s ] [ CPU TIME: 2984.348401 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -551.8119111809148 + +.. >>>>> [ RES MEM : 1.775429 GB ] [ VIRT MEM : 13.248444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.858893 s ] [ CPU TIME: 2984.803946 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 97 + +.. >>>>> [ RES MEM : 1.775429 GB ] [ VIRT MEM : 13.248444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.860430 s ] [ CPU TIME: 2985.000586 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10555 +* Number of fragmented tasks 315 +* Number of threads for PT2 128 +* Memory (Gb) 0.2049912840127945 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.958185 0.322E-03 0.753432 0.202E-02 0.031362 0.499E-04 3.7599 + 30 -551.958891 0.957E-04 0.759853 0.590E-03 0.031434 0.178E-04 4.9046 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.143224155025895E-002 + ------- + +.. >>>>> [ RES MEM : 2.023762 GB ] [ VIRT MEM : 13.509689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.328238 s ] [ CPU TIME: 3679.572556 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.023762 GB ] [ VIRT MEM : 13.509689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.330376 s ] [ CPU TIME: 3679.850898 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7750477846460549 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.81191118 +# PT2 -0.14696139 0.00010574 +# rPT2 -0.14248284 0.00010251 +# +# E+PT2 -551.95887257 0.00010574 +# E+rPT2 -551.95439402 0.00010251 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.166977609615815E-002 + E = -551.811911180915 + Variance = 0.759667960150347 +/- 7.361817781961357E-004 + PT norm = 0.177291402922587 +/- 4.790940771849433E-005 + PT2 = -0.146961392197126 +/- 1.057372407847179E-004 + rPT2 = -0.142482837240225 +/- 1.025149656227472E-004 + E+PT2 = -551.958872573112 +/- 1.057372407847179E-004 + E+rPT2 = -551.954394018155 +/- 1.025149656227472E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.62436470115 + Vee = 404.313262536312 + Vecp = 0.000000000000000E+000 + T = 551.798540334848 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1749 -552.01940447 + -0.2110 -552.02116852 + -0.2486 -552.01767027 + -0.2880 -552.01270715 + -0.3278 -552.00770422 + -0.3641 -552.00360915 + -0.3897 -552.00093807 + =========== =================== + +* Number of unique alpha determinants 3981 +* Number of unique beta determinants 3983 + +.. >>>>> [ RES MEM : 2.025902 GB ] [ VIRT MEM : 13.505779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.412448 s ] [ CPU TIME: 3690.299014 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4973658919334412E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8119111809 0.011670 0.957E-02 + 1 -551.8482721896 0.007833 0.296E-03 + 2 -551.8492102354 0.007956 0.518E-04 + 3 -551.8492970756 0.007881 0.383E-05 + 4 -551.8493090901 0.007841 0.401E-06 + 5 -551.8493105103 0.007829 0.444E-07 + 6 -551.8493106741 0.007826 0.527E-08 + 7 -551.8493106943 0.007824 0.688E-09 + 8 -551.8493106968 0.007824 0.776E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.042789 GB ] [ VIRT MEM : 13.532166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.764621 s ] [ CPU TIME: 3735.228213 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.033638 GB ] [ VIRT MEM : 13.516525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.766321 s ] [ CPU TIME: 3735.450854 s ] <<<<< .. + +* Energy of state 1 -551.8493106968299 +* S^2 of state 1 0.7823809368496519E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.034359 GB ] [ VIRT MEM : 13.516525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.657772 s ] [ CPU TIME: 3822.929712 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.034359 GB ] [ VIRT MEM : 13.516525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.663753 s ] [ CPU TIME: 3823.696417 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -551.8493106968299 + +.. >>>>> [ RES MEM : 2.026539 GB ] [ VIRT MEM : 13.508068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.670258 s ] [ CPU TIME: 3824.527110 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.022987 GB ] [ VIRT MEM : 13.504333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.671884 s ] [ CPU TIME: 3824.738776 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21202 +* Number of fragmented tasks 361 +* Number of threads for PT2 128 +* Memory (Gb) 0.4014867529273033 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.970512 0.854E-03 0.681952 0.336E-02 0.023664 0.199E-03 5.3431 + 27 -551.969970 0.115E-03 0.679112 0.929E-03 0.023561 0.180E-04 6.8476 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.356681471199299E-002 + ------- + +.. >>>>> [ RES MEM : 2.441933 GB ] [ VIRT MEM : 13.909252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.289525 s ] [ CPU TIME: 4796.013380 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.441933 GB ] [ VIRT MEM : 13.909252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.290771 s ] [ CPU TIME: 4796.176751 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8174949789162040 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.84931070 +# PT2 -0.12072392 0.00012862 +# rPT2 -0.11794434 0.00012565 +# +# E+PT2 -551.97003461 0.00012862 +# E+rPT2 -551.96725504 0.00012565 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 7.823809368496519E-003 + E = -551.849310696830 + Variance = 0.679687339240839 +/- 1.162301713016617E-003 + PT norm = 0.153514868048645 +/- 5.663374438409482E-005 + PT2 = -0.120723915702106 +/- 1.286151489962180E-004 + rPT2 = -0.117944343219133 +/- 1.256538871206050E-004 + E+PT2 = -551.970034612532 +/- 1.286151489962180E-004 + E+rPT2 = -551.967255040049 +/- 1.256538871206050E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.57602392751 + Vee = 404.231881954499 + Vecp = 0.000000000000000E+000 + T = 551.794180627106 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1425 -552.02907158 + -0.1749 -552.02398195 + -0.2110 -552.02329087 + -0.2486 -552.02037404 + -0.2880 -552.01629777 + -0.3278 -552.01199705 + -0.3641 -552.00829431 + =========== =================== + +* Number of unique alpha determinants 7564 +* Number of unique beta determinants 7560 + +.. >>>>> [ RES MEM : 2.444874 GB ] [ VIRT MEM : 13.909252 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.524396 s ] [ CPU TIME: 4825.920207 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9721954539418221E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8493106968 0.007824 0.671E-02 + 1 -551.8767263400 0.005396 0.266E-03 + 2 -551.8773993481 0.005436 0.571E-04 + 3 -551.8774738640 0.005396 0.381E-05 + 4 -551.8774851883 0.005376 0.538E-06 + 5 -551.8774869272 0.005369 0.577E-07 + 6 -551.8774871406 0.005365 0.827E-08 + 7 -551.8774871738 0.005363 0.143E-08 + 8 -551.8774871796 0.005362 0.226E-09 + 9 -551.8774871804 0.005362 0.309E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.479912 GB ] [ VIRT MEM : 13.962975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.186534 s ] [ CPU TIME: 4910.612610 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.459770 GB ] [ VIRT MEM : 13.930740 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.189568 s ] [ CPU TIME: 4911.005867 s ] <<<<< .. + +* Energy of state 1 -551.8774871803895 +* S^2 of state 1 0.5361597074748471E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.439617 GB ] [ VIRT MEM : 13.910133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.803365 s ] [ CPU TIME: 4971.866215 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.439617 GB ] [ VIRT MEM : 13.910133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.812800 s ] [ CPU TIME: 4973.075666 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -551.8774871803895 + +.. >>>>> [ RES MEM : 2.442097 GB ] [ VIRT MEM : 13.913868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.821774 s ] [ CPU TIME: 4974.223848 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.438362 GB ] [ VIRT MEM : 13.910133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.823615 s ] [ CPU TIME: 4974.461845 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47201 +* Number of fragmented tasks 5104 +* Number of threads for PT2 128 +* Memory (Gb) 0.7944775119423866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.979804 0.834E-03 0.621481 0.726E-02 0.018266 0.111E-03 5.9605 + 18 -551.979435 0.373E-03 0.615442 0.338E-02 0.018286 0.429E-04 7.1941 + 22 -551.979517 0.280E-03 0.616016 0.256E-02 0.018299 0.329E-04 8.2595 + 27 -551.979453 0.231E-03 0.615511 0.206E-02 0.018290 0.282E-04 9.3160 + 32 -551.979648 0.191E-03 0.616803 0.162E-02 0.018321 0.261E-04 10.7225 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.832621029349073E-002 + ------- + +.. >>>>> [ RES MEM : 2.957809 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.123905 s ] [ CPU TIME: 6412.256472 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.957809 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.125244 s ] [ CPU TIME: 6412.431338 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8471981687350023 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.87748718 +# PT2 -0.10220773 0.00017650 +# rPT2 -0.10036835 0.00017332 +# +# E+PT2 -551.97969491 0.00017650 +# E+rPT2 -551.97785554 0.00017332 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 5.361597074748471E-003 + E = -551.877487180389 + Variance = 0.617196675472153 +/- 1.483354700886578E-003 + PT norm = 0.135374333954006 +/- 9.193048138544118E-005 + PT2 = -0.102207726413622 +/- 1.764987237683673E-004 + rPT2 = -0.100368354836084 +/- 1.733223813590134E-004 + E+PT2 = -551.979694906803 +/- 1.764987237683673E-004 + E+rPT2 = -551.977855535226 +/- 1.733223813590134E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.61837333064 + Vee = 404.217215998620 + Vecp = 0.000000000000000E+000 + T = 551.823019502555 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1179 -552.03839007 + -0.1425 -552.03324759 + -0.1749 -552.02811093 + -0.2110 -552.02626055 + -0.2486 -552.02337688 + -0.2880 -552.01969109 + -0.3278 -552.01580286 + =========== =================== + +* Number of unique alpha determinants 14111 +* Number of unique beta determinants 14107 + +.. >>>>> [ RES MEM : 2.963463 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.449736 s ] [ CPU TIME: 6453.822566 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1889573633670807 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8774871804 0.005362 0.462E-02 + 1 -551.8979581045 0.003928 0.257E-03 + 2 -551.8984918843 0.004028 0.531E-04 + 3 -551.8985631789 0.004037 0.353E-05 + 4 -551.8985735527 0.004035 0.425E-06 + 5 -551.8985750415 0.004036 0.481E-07 + 6 -551.8985752301 0.004036 0.668E-08 + 7 -551.8985752585 0.004035 0.119E-08 + 8 -551.8985752634 0.004034 0.224E-09 + 9 -551.8985752644 0.004034 0.385E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.056660 GB ] [ VIRT MEM : 14.525833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.076374 s ] [ CPU TIME: 6661.497161 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.016422 GB ] [ VIRT MEM : 14.461372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.081669 s ] [ CPU TIME: 6662.178370 s ] <<<<< .. + +* Energy of state 1 -551.8985752643820 +* S^2 of state 1 0.4034181769029780E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.980442 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.314323 s ] [ CPU TIME: 6768.352065 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.980881 GB ] [ VIRT MEM : 14.418400 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.331583 s ] [ CPU TIME: 6770.562436 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -551.8985752643820 + +.. >>>>> [ RES MEM : 2.992378 GB ] [ VIRT MEM : 14.428188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.350013 s ] [ CPU TIME: 6772.919748 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.992378 GB ] [ VIRT MEM : 14.428188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.351451 s ] [ CPU TIME: 6773.107607 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 96734 +* Number of fragmented tasks 6222 +* Number of threads for PT2 128 +* Memory (Gb) 1.580459029972553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.985831 0.963E-03 0.551516 0.608E-02 0.014687 0.177E-03 7.7810 + 4 -551.986603 0.101E-02 0.559486 0.956E-02 0.014749 0.119E-03 9.3860 + 5 -551.986534 0.831E-03 0.559631 0.752E-02 0.014721 0.988E-04 10.8583 + 6 -551.987015 0.839E-03 0.562079 0.658E-02 0.014811 0.124E-03 12.4029 + 7 -551.987119 0.711E-03 0.562986 0.559E-02 0.014821 0.104E-03 13.8257 + 8 -551.986972 0.588E-03 0.562139 0.465E-02 0.014798 0.862E-04 15.4071 + 9 -551.987047 0.473E-03 0.563637 0.415E-02 0.014787 0.657E-04 16.6842 + 12 -551.987310 0.438E-03 0.565248 0.363E-02 0.014834 0.678E-04 18.3859 + 14 -551.987108 0.400E-03 0.562299 0.353E-02 0.014838 0.572E-04 20.1734 + 17 -551.987181 0.335E-03 0.562256 0.312E-02 0.014860 0.482E-04 21.5146 + 19 -551.987055 0.308E-03 0.562106 0.273E-02 0.014825 0.497E-04 23.4590 + 20 -551.987106 0.324E-03 0.562787 0.280E-02 0.014825 0.504E-04 24.7007 + 23 -551.987027 0.276E-03 0.562510 0.240E-02 0.014808 0.401E-04 25.7251 + 25 -551.987124 0.273E-03 0.563334 0.238E-02 0.014820 0.386E-04 27.0152 + 27 -551.987103 0.250E-03 0.562889 0.211E-02 0.014823 0.352E-04 28.4563 + 29 -551.987174 0.247E-03 0.562971 0.198E-02 0.014843 0.376E-04 30.3356 + 31 -551.987126 0.240E-03 0.562551 0.178E-02 0.014838 0.378E-04 31.6818 + 33 -551.987206 0.240E-03 0.563258 0.180E-02 0.014848 0.368E-04 32.9977 + 35 -551.987096 0.232E-03 0.562219 0.180E-02 0.014837 0.346E-04 34.2975 + 38 -551.987110 0.202E-03 0.562214 0.155E-02 0.014841 0.308E-04 35.4786 + 40 -551.987265 0.197E-03 0.563291 0.148E-02 0.014864 0.300E-04 36.4826 + 42 -551.987334 0.194E-03 0.564104 0.154E-02 0.014868 0.284E-04 37.8779 + 45 -551.987370 0.195E-03 0.564334 0.151E-02 0.014874 0.295E-04 39.4279 + 48 -551.987289 0.180E-03 0.563832 0.141E-02 0.014861 0.270E-04 40.6303 + 51 -551.987278 0.148E-03 0.563699 0.126E-02 0.014861 0.204E-04 42.0803 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.486056181127073E-002 + ------- + +.. >>>>> [ RES MEM : 4.238880 GB ] [ VIRT MEM : 15.705467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.464370 s ] [ CPU TIME: 12274.134090 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.238880 GB ] [ VIRT MEM : 15.705467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.466493 s ] [ CPU TIME: 12274.408051 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8685549193752202 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.89857526 +# PT2 -0.08870747 0.00014377 +# rPT2 -0.08740853 0.00014166 +# +# E+PT2 -551.98728273 0.00014377 +# E+rPT2 -551.98598379 0.00014166 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.034181769029780E-003 + E = -551.898575264382 + Variance = 0.563741940373355 +/- 1.222028508876224E-003 + PT norm = 0.121903904003402 +/- 8.079982714818093E-005 + PT2 = -8.870746623153417E-002 +/- 1.437674252320698E-004 + rPT2 = -8.740852642181075E-002 +/- 1.416622446885523E-004 + E+PT2 = -551.987282730614 +/- 1.437674252320698E-004 + E+rPT2 = -551.985983790804 +/- 1.416622446885523E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.62300543015 + Vee = 404.178984890178 + Vecp = 0.000000000000000E+000 + T = 551.844794626517 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1004 -552.04080541 + -0.1179 -552.03947493 + -0.1425 -552.03557958 + -0.1749 -552.03096363 + -0.2110 -552.02871538 + -0.2486 -552.02590196 + -0.2880 -552.02249852 + =========== =================== + +* Number of unique alpha determinants 25720 +* Number of unique beta determinants 25716 + +.. >>>>> [ RES MEM : 4.233173 GB ] [ VIRT MEM : 15.691570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.186663 s ] [ CPU TIME: 12366.514044 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3646383322775364 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8985752644 0.004034 0.321E-02 + 1 -551.9144929954 0.003045 0.265E-03 + 2 -551.9149408876 0.003115 0.451E-04 + 3 -551.9150137400 0.003124 0.372E-05 + 4 -551.9150265445 0.003113 0.471E-06 + 5 -551.9150287642 0.003110 0.801E-07 + 6 -551.9150291288 0.003110 0.146E-07 + 7 -551.9150291947 0.003110 0.250E-08 + 8 -551.9150292054 0.003110 0.417E-09 + 9 -551.9150292072 0.003110 0.695E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.228428 GB ] [ VIRT MEM : 15.750351 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.751759 s ] [ CPU TIME: 13079.399729 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.069733 GB ] [ VIRT MEM : 15.535496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.769481 s ] [ CPU TIME: 13081.685873 s ] <<<<< .. + +* Energy of state 1 -551.9150292071738 +* S^2 of state 1 0.3109803679133263E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.063179 GB ] [ VIRT MEM : 15.535496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.056125 s ] [ CPU TIME: 13164.550105 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.065216 GB ] [ VIRT MEM : 15.535496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.101633 s ] [ CPU TIME: 13170.375217 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -551.9150292071738 + +.. >>>>> [ RES MEM : 4.082127 GB ] [ VIRT MEM : 15.551014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.134871 s ] [ CPU TIME: 13174.627132 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.082882 GB ] [ VIRT MEM : 15.551014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.137838 s ] [ CPU TIME: 13175.008431 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 190747 +* Number of fragmented tasks 7188 +* Number of threads for PT2 128 +* Memory (Gb) 3.152422066032886 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.994208 0.118E-02 0.523694 0.865E-02 0.012584 0.193E-03 18.8275 + 4 -551.993725 0.973E-03 0.518998 0.776E-02 0.012538 0.151E-03 23.1391 + 5 -551.993762 0.632E-03 0.519810 0.566E-02 0.012536 0.882E-04 27.1419 + 6 -551.993794 0.510E-03 0.519418 0.458E-02 0.012553 0.732E-04 30.6233 + 7 -551.993678 0.444E-03 0.518153 0.405E-02 0.012544 0.620E-04 34.0498 + 8 -551.993681 0.413E-03 0.518096 0.369E-02 0.012546 0.568E-04 38.0037 + 9 -551.993797 0.354E-03 0.518975 0.321E-02 0.012563 0.492E-04 40.9076 + 11 -551.993641 0.303E-03 0.517590 0.283E-02 0.012551 0.394E-04 43.0235 + 12 -551.994022 0.348E-03 0.521035 0.344E-02 0.012589 0.401E-04 45.0887 + 13 -551.994198 0.367E-03 0.522363 0.344E-02 0.012615 0.454E-04 46.2955 + 14 -551.994265 0.346E-03 0.523225 0.330E-02 0.012616 0.419E-04 48.4638 + 15 -551.994293 0.319E-03 0.523479 0.305E-02 0.012617 0.395E-04 49.9185 + 17 -551.994370 0.261E-03 0.524534 0.272E-02 0.012622 0.316E-04 51.2810 + 18 -551.994345 0.247E-03 0.524348 0.257E-02 0.012617 0.301E-04 53.3103 + 19 -551.994249 0.253E-03 0.523539 0.256E-02 0.012607 0.302E-04 56.0923 + 20 -551.994187 0.237E-03 0.523292 0.244E-02 0.012593 0.285E-04 58.1771 + 22 -551.994187 0.211E-03 0.523448 0.226E-02 0.012589 0.259E-04 59.7967 + 23 -551.994119 0.213E-03 0.522713 0.228E-02 0.012584 0.253E-04 61.0963 + 24 -551.994067 0.213E-03 0.522298 0.222E-02 0.012577 0.254E-04 62.4517 + 26 -551.993957 0.212E-03 0.521312 0.215E-02 0.012565 0.255E-04 64.1147 + 27 -551.993896 0.202E-03 0.520659 0.202E-02 0.012560 0.250E-04 66.9294 + 28 -551.993900 0.195E-03 0.520924 0.197E-02 0.012556 0.244E-04 69.1248 + 29 -551.993917 0.204E-03 0.521074 0.204E-02 0.012557 0.233E-04 71.6648 + 30 -551.993907 0.194E-03 0.521016 0.184E-02 0.012556 0.248E-04 73.2847 + 32 -551.993921 0.173E-03 0.521076 0.158E-02 0.012559 0.241E-04 76.2897 + 33 -551.993897 0.167E-03 0.520936 0.151E-02 0.012554 0.232E-04 77.5197 + 34 -551.993934 0.167E-03 0.521132 0.148E-02 0.012562 0.238E-04 79.2615 + 35 -551.994004 0.176E-03 0.522056 0.160E-02 0.012564 0.245E-04 80.7594 + 37 -551.993997 0.174E-03 0.522027 0.167E-02 0.012563 0.215E-04 82.2185 + 39 -551.994018 0.170E-03 0.522206 0.166E-02 0.012565 0.209E-04 83.5150 + 40 -551.994098 0.184E-03 0.522983 0.180E-02 0.012572 0.216E-04 84.5946 + 41 -551.994064 0.180E-03 0.522692 0.174E-02 0.012568 0.212E-04 86.0682 + 42 -551.994033 0.172E-03 0.522307 0.165E-02 0.012567 0.210E-04 87.7380 + 43 -551.994021 0.168E-03 0.522225 0.161E-02 0.012565 0.206E-04 89.4476 + 45 -551.993997 0.173E-03 0.522022 0.164E-02 0.012562 0.211E-04 90.8638 + 47 -551.994028 0.171E-03 0.522187 0.163E-02 0.012568 0.205E-04 92.5464 + 49 -551.994051 0.165E-03 0.522367 0.157E-02 0.012570 0.201E-04 94.0782 + 50 -551.994158 0.184E-03 0.523193 0.172E-02 0.012585 0.213E-04 95.5622 + 52 -551.994082 0.186E-03 0.522503 0.173E-02 0.012577 0.213E-04 96.9840 + 54 -551.994015 0.166E-03 0.521897 0.156E-02 0.012570 0.190E-04 98.5515 + 56 -551.994030 0.156E-03 0.522022 0.147E-02 0.012571 0.175E-04 99.6224 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.257020394194363E-002 + ------- + +.. >>>>> [ RES MEM : 5.760456 GB ] [ VIRT MEM : 17.230679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.703716 s ] [ CPU TIME: 26130.616678 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.760456 GB ] [ VIRT MEM : 17.230679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.707608 s ] [ CPU TIME: 26131.115870 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8839157326916053 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.91502921 +# PT2 -0.07899392 0.00015336 +# rPT2 -0.07801328 0.00015146 +# +# E+PT2 -551.99402313 0.00015336 +# E+rPT2 -551.99304248 0.00015146 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.109803679133263E-003 + E = -551.915029207174 + Variance = 0.521971641968840 +/- 1.443683943048142E-003 + PT norm = 0.112116920854720 +/- 7.693063599844977E-005 + PT2 = -7.899391794670958E-002 +/- 1.533601609609104E-004 + rPT2 = -7.801327516767298E-002 +/- 1.514563240789410E-004 + E+PT2 = -551.994023125121 +/- 1.533601609609104E-004 + E+rPT2 = -551.993042482341 +/- 1.514563240789410E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.60894831869 + Vee = 404.136549603748 + Vecp = 0.000000000000000E+000 + T = 551.856718858694 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0874 -552.05165418 + -0.1004 -552.04553314 + -0.1179 -552.04244060 + -0.1425 -552.03837180 + -0.1749 -552.03380989 + -0.2110 -552.03123443 + -0.2486 -552.02840060 + =========== =================== + +* Number of unique alpha determinants 44092 +* Number of unique beta determinants 44086 + +.. >>>>> [ RES MEM : 4.344322 GB ] [ VIRT MEM : 15.794960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.704436 s ] [ CPU TIME: 26383.059601 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6905639357864857 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9150292072 0.003110 0.240E-02 + 1 -551.9281465762 0.002669 0.252E-03 + 2 -551.9285021886 0.002757 0.319E-04 + 3 -551.9285638146 0.002789 0.273E-05 + 4 -551.9285749769 0.002791 0.431E-06 + 5 -551.9285772395 0.002795 0.922E-07 + 6 -551.9285776927 0.002797 0.190E-07 + 7 -551.9285777842 0.002797 0.342E-08 + 8 -551.9285777996 0.002797 0.553E-09 + 9 -551.9285778020 0.002797 0.865E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.158516 GB ] [ VIRT MEM : 15.722866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.947091 s ] [ CPU TIME: 28207.041162 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.841122 GB ] [ VIRT MEM : 15.293167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.978495 s ] [ CPU TIME: 28211.064078 s ] <<<<< .. + +* Energy of state 1 -551.9285778020129 +* S^2 of state 1 0.2796695161905602E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.781334 GB ] [ VIRT MEM : 15.240074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.258960 s ] [ CPU TIME: 28308.417515 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.781338 GB ] [ VIRT MEM : 15.240074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.350178 s ] [ CPU TIME: 28320.095869 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -551.9285778020129 + +.. >>>>> [ RES MEM : 3.754749 GB ] [ VIRT MEM : 15.217247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.467166 s ] [ CPU TIME: 28335.068340 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.754776 GB ] [ VIRT MEM : 15.217247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.472367 s ] [ CPU TIME: 28335.734567 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 370984 +* Number of fragmented tasks 7907 +* Number of threads for PT2 128 +* Memory (Gb) 6.296348138153553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.998569 0.683E-03 0.470287 0.441E-02 0.010847 0.116E-03 45.8882 + 4 -551.998170 0.652E-03 0.468916 0.329E-02 0.010757 0.130E-03 55.0089 + 5 -551.998302 0.451E-03 0.470608 0.295E-02 0.010763 0.819E-04 62.6156 + 6 -551.998927 0.752E-03 0.475672 0.584E-02 0.010846 0.109E-03 71.8078 + 7 -551.999347 0.768E-03 0.479244 0.615E-02 0.010892 0.103E-03 78.1232 + 8 -551.999301 0.679E-03 0.479045 0.544E-02 0.010885 0.898E-04 86.2967 + 9 -551.999918 0.853E-03 0.485034 0.762E-02 0.010943 0.983E-04 94.0200 + 10 -552.000079 0.780E-03 0.486998 0.712E-02 0.010952 0.882E-04 95.3889 + 11 -552.000230 0.720E-03 0.488358 0.658E-02 0.010968 0.812E-04 97.4695 + 12 -552.000105 0.659E-03 0.487600 0.600E-02 0.010947 0.751E-04 102.3993 + 13 -551.999944 0.686E-03 0.485718 0.631E-02 0.010939 0.752E-04 104.4209 + 14 -551.999988 0.636E-03 0.486022 0.584E-02 0.010946 0.698E-04 109.5114 + 15 -552.000156 0.623E-03 0.486993 0.555E-02 0.010975 0.740E-04 112.8134 + 17 -552.000193 0.582E-03 0.487413 0.534E-02 0.010977 0.665E-04 115.4973 + 18 -552.000011 0.596E-03 0.485854 0.536E-02 0.010956 0.684E-04 118.1975 + 19 -552.000018 0.563E-03 0.485934 0.507E-02 0.010957 0.647E-04 124.3376 + 20 -551.999939 0.531E-03 0.485072 0.485E-02 0.010952 0.598E-04 129.4994 + 22 -551.999750 0.520E-03 0.483463 0.473E-02 0.010931 0.580E-04 132.4937 + 23 -551.999646 0.508E-03 0.482724 0.458E-02 0.010916 0.575E-04 133.9422 + 24 -551.999881 0.529E-03 0.484583 0.466E-02 0.010948 0.624E-04 136.2857 + 25 -551.999814 0.511E-03 0.484060 0.450E-02 0.010940 0.604E-04 137.7879 + 26 -551.999893 0.497E-03 0.484770 0.438E-02 0.010950 0.588E-04 139.2185 + 27 -551.999818 0.473E-03 0.483812 0.419E-02 0.010948 0.560E-04 145.8224 + 28 -551.999780 0.457E-03 0.483428 0.406E-02 0.010943 0.541E-04 149.5269 + 29 -551.999724 0.425E-03 0.482915 0.375E-02 0.010938 0.505E-04 153.0349 + 30 -551.999736 0.411E-03 0.482992 0.363E-02 0.010940 0.488E-04 156.5496 + 31 -551.999711 0.398E-03 0.482723 0.348E-02 0.010938 0.478E-04 158.1266 + 32 -551.999765 0.389E-03 0.483192 0.340E-02 0.010945 0.469E-04 161.4828 + 33 -551.999806 0.373E-03 0.483587 0.328E-02 0.010948 0.444E-04 163.6880 + 34 -551.999757 0.365E-03 0.483137 0.322E-02 0.010944 0.433E-04 167.0031 + 35 -551.999781 0.335E-03 0.483363 0.298E-02 0.010946 0.395E-04 168.5983 + 36 -551.999707 0.334E-03 0.482677 0.297E-02 0.010938 0.393E-04 170.2179 + 37 -551.999688 0.325E-03 0.482617 0.289E-02 0.010933 0.384E-04 171.5116 + 39 -551.999584 0.322E-03 0.481591 0.287E-02 0.010924 0.382E-04 174.0155 + 40 -551.999581 0.314E-03 0.481639 0.280E-02 0.010921 0.373E-04 175.9626 + 41 -551.999611 0.308E-03 0.481961 0.275E-02 0.010924 0.365E-04 179.0024 + 42 -551.999612 0.311E-03 0.482144 0.278E-02 0.010921 0.363E-04 182.3510 + 43 -551.999635 0.304E-03 0.482593 0.275E-02 0.010921 0.355E-04 185.2042 + 45 -551.999673 0.292E-03 0.483202 0.267E-02 0.010921 0.343E-04 187.7909 + 47 -551.999731 0.280E-03 0.483713 0.259E-02 0.010928 0.322E-04 190.8529 + 48 -551.999703 0.276E-03 0.483440 0.255E-02 0.010925 0.316E-04 192.3336 + 49 -551.999617 0.276E-03 0.482663 0.256E-02 0.010916 0.313E-04 193.7629 + 50 -551.999642 0.271E-03 0.482893 0.252E-02 0.010919 0.307E-04 195.7175 + 51 -551.999639 0.266E-03 0.482735 0.247E-02 0.010920 0.302E-04 197.6950 + 52 -551.999615 0.261E-03 0.482518 0.242E-02 0.010917 0.299E-04 199.0747 + 54 -551.999625 0.252E-03 0.482602 0.233E-02 0.010918 0.291E-04 201.7058 + 56 -551.999613 0.242E-03 0.482524 0.226E-02 0.010917 0.273E-04 202.8376 + 58 -551.999696 0.263E-03 0.483249 0.239E-02 0.010926 0.309E-04 204.7797 + 60 -551.999718 0.255E-03 0.483560 0.232E-02 0.010927 0.299E-04 205.9536 + 62 -551.999716 0.240E-03 0.483413 0.217E-02 0.010929 0.285E-04 207.7945 + 63 -551.999716 0.236E-03 0.483303 0.214E-02 0.010931 0.281E-04 209.5441 + 67 -551.999677 0.227E-03 0.482890 0.206E-02 0.010927 0.271E-04 210.9467 + 68 -551.999699 0.225E-03 0.483125 0.204E-02 0.010929 0.268E-04 212.1904 + 69 -551.999706 0.222E-03 0.483227 0.201E-02 0.010929 0.264E-04 213.5080 + 71 -551.999685 0.216E-03 0.483005 0.197E-02 0.010927 0.257E-04 214.9753 + 73 -551.999699 0.212E-03 0.483029 0.193E-02 0.010931 0.251E-04 216.2112 + 74 -551.999658 0.213E-03 0.482697 0.193E-02 0.010925 0.253E-04 217.9839 + 76 -551.999693 0.209E-03 0.482990 0.189E-02 0.010929 0.248E-04 219.3231 + 77 -551.999638 0.207E-03 0.482449 0.189E-02 0.010924 0.241E-04 220.9309 + 78 -551.999628 0.204E-03 0.482401 0.187E-02 0.010923 0.238E-04 222.8003 + 80 -551.999596 0.206E-03 0.482015 0.188E-02 0.010921 0.238E-04 224.3704 + 82 -551.999603 0.201E-03 0.482073 0.183E-02 0.010922 0.233E-04 226.6321 + 84 -551.999576 0.197E-03 0.481750 0.180E-02 0.010920 0.226E-04 228.2525 + 86 -551.999553 0.193E-03 0.481569 0.177E-02 0.010917 0.222E-04 230.6061 + 87 -551.999536 0.192E-03 0.481364 0.176E-02 0.010916 0.220E-04 231.8527 + 89 -551.999580 0.190E-03 0.481772 0.175E-02 0.010921 0.217E-04 232.8613 + 91 -551.999585 0.187E-03 0.481870 0.172E-02 0.010921 0.213E-04 234.9585 + 92 -551.999605 0.186E-03 0.481986 0.171E-02 0.010924 0.214E-04 236.1285 + 95 -551.999643 0.182E-03 0.482282 0.167E-02 0.010930 0.211E-04 237.9762 + 96 -551.999623 0.181E-03 0.482075 0.166E-02 0.010928 0.209E-04 239.0459 + 98 -551.999590 0.180E-03 0.481806 0.165E-02 0.010924 0.209E-04 240.8757 + 101 -551.999586 0.176E-03 0.481719 0.162E-02 0.010924 0.204E-04 242.2048 + 103 -551.999590 0.173E-03 0.481838 0.159E-02 0.010923 0.200E-04 243.6294 + 104 -551.999590 0.171E-03 0.481819 0.157E-02 0.010923 0.198E-04 245.6333 + 105 -551.999614 0.171E-03 0.482058 0.158E-02 0.010926 0.198E-04 246.6758 + 109 -551.999631 0.169E-03 0.482207 0.155E-02 0.010928 0.196E-04 248.2843 + 111 -551.999624 0.167E-03 0.482126 0.153E-02 0.010927 0.193E-04 250.4194 + 113 -551.999615 0.166E-03 0.482020 0.153E-02 0.010927 0.191E-04 251.9656 + 114 -551.999610 0.165E-03 0.481972 0.152E-02 0.010926 0.190E-04 253.3622 + 117 -551.999639 0.162E-03 0.482263 0.149E-02 0.010929 0.187E-04 254.4206 + 120 -551.999597 0.160E-03 0.481831 0.147E-02 0.010925 0.184E-04 257.1111 + 123 -551.999562 0.155E-03 0.481617 0.144E-02 0.010919 0.175E-04 259.2542 + 124 -551.999572 0.154E-03 0.481739 0.144E-02 0.010919 0.174E-04 261.1558 + 125 -551.999597 0.155E-03 0.481947 0.144E-02 0.010922 0.175E-04 262.2768 + 126 -551.999596 0.154E-03 0.481942 0.143E-02 0.010922 0.174E-04 263.9940 + 128 -551.999583 0.152E-03 0.481796 0.141E-02 0.010921 0.171E-04 265.4236 + 131 -551.999586 0.150E-03 0.481845 0.140E-02 0.010921 0.169E-04 266.8635 + 133 -551.999602 0.149E-03 0.481983 0.138E-02 0.010923 0.167E-04 267.9527 + 135 -551.999602 0.147E-03 0.482070 0.137E-02 0.010922 0.165E-04 269.3448 + 137 -551.999607 0.146E-03 0.482129 0.135E-02 0.010922 0.165E-04 271.8231 + 139 -551.999606 0.143E-03 0.482141 0.133E-02 0.010922 0.162E-04 273.0119 + 141 -551.999592 0.142E-03 0.482003 0.132E-02 0.010920 0.161E-04 274.1074 + 142 -551.999592 0.141E-03 0.482005 0.131E-02 0.010920 0.159E-04 275.7478 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.092036570745755E-002 + ------- + +.. >>>>> [ RES MEM : 4.311901 GB ] [ VIRT MEM : 15.724285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 503.931745 s ] [ CPU TIME: 63716.468124 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.311901 GB ] [ VIRT MEM : 15.724285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 503.966045 s ] [ CPU TIME: 63720.856342 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8963630334370795 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.92857780 +# PT2 -0.07101463 0.00014075 +# rPT2 -0.07024751 0.00013923 +# +# E+PT2 -551.99959244 0.00014075 +# E+rPT2 -551.99882531 0.00013923 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.796695161905602E-003 + E = -551.928577802013 + Variance = 0.482004573154798 +/- 1.307926547740830E-003 + PT norm = 0.104500553622732 +/- 7.628554722970361E-005 + PT2 = -7.101463359703653E-002 +/- 1.407464484577139E-004 + rPT2 = -7.024750515075379E-002 +/- 1.392260490856937E-004 + E+PT2 = -551.999592435610 +/- 1.407464484577139E-004 + E+rPT2 = -551.998825307164 +/- 1.392260490856937E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.60060360898 + Vee = 404.099847303371 + Vecp = 0.000000000000000E+000 + T = 551.871527854524 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0780 -552.05113551 + -0.0874 -552.05140879 + -0.1004 -552.04754345 + -0.1179 -552.04447661 + -0.1425 -552.04056304 + -0.1749 -552.03615643 + -0.2110 -552.03342094 + =========== =================== + +* Number of unique alpha determinants 73577 +* Number of unique beta determinants 73563 + +.. >>>>> [ RES MEM : 4.088799 GB ] [ VIRT MEM : 15.502811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 507.807848 s ] [ CPU TIME: 64212.326158 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.304313130676746 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9285778020 0.002797 0.196E-02 + 1 -551.9401643991 0.002650 0.236E-03 + 2 -551.9404643455 0.002752 0.237E-04 + 3 -551.9405176649 0.002797 0.226E-05 + 4 -551.9405281097 0.002804 0.430E-06 + 5 -551.9405305263 0.002807 0.104E-06 + 6 -551.9405310620 0.002809 0.223E-07 + 7 -551.9405311744 0.002809 0.436E-08 + 8 -551.9405311950 0.002809 0.793E-09 + 9 -551.9405311988 0.002808 0.140E-09 + 10 -551.9405311994 0.002808 0.254E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.401237 GB ] [ VIRT MEM : 16.009968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.173555 s ] [ CPU TIME: 68736.627926 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.737141 GB ] [ VIRT MEM : 15.150581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.246269 s ] [ CPU TIME: 68745.935767 s ] <<<<< .. + +* Energy of state 1 -551.9405311994152 +* S^2 of state 1 0.2808352000051559E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.715519 GB ] [ VIRT MEM : 15.138950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.673255 s ] [ CPU TIME: 68863.368359 s ] <<<<< .. + +* Number of generators 655348 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.599567 GB ] [ VIRT MEM : 14.999794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.946781 s ] [ CPU TIME: 68898.378560 s ] <<<<< .. + +* Number of selectors 655348 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -551.9405311994152 + +.. >>>>> [ RES MEM : 3.679760 GB ] [ VIRT MEM : 15.085281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.144857 s ] [ CPU TIME: 68923.732839 s ] <<<<< .. + +* Number of generators 655348 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.679760 GB ] [ VIRT MEM : 15.085281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.154772 s ] [ CPU TIME: 68925.002600 s ] <<<<< .. + +* Number of selectors 655348 +* pt2_n_tasks_max 66 +* Number of tasks 739297 +* Number of fragmented tasks 8521 +* Number of threads for PT2 128 +* Memory (Gb) 12.58426618561149 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.001746 0.127E-02 0.421324 0.946E-02 0.009219 0.184E-03 101.0775 + 4 -552.002180 0.954E-03 0.424445 0.725E-02 0.009289 0.137E-03 121.5107 + 5 -552.002652 0.907E-03 0.430372 0.847E-02 0.009310 0.112E-03 139.3946 + 6 -552.003150 0.900E-03 0.433127 0.741E-02 0.009399 0.130E-03 158.6470 + 7 -552.003819 0.103E-02 0.438362 0.827E-02 0.009491 0.145E-03 172.3987 + 8 -552.003793 0.923E-03 0.438227 0.731E-02 0.009484 0.132E-03 191.6952 + 9 -552.003833 0.803E-03 0.437933 0.640E-02 0.009503 0.115E-03 210.1078 + 10 -552.003702 0.712E-03 0.436403 0.586E-02 0.009497 0.976E-04 213.5559 + 11 -552.003777 0.646E-03 0.436660 0.529E-02 0.009516 0.901E-04 217.2551 + 12 -552.003820 0.581E-03 0.437501 0.489E-02 0.009513 0.776E-04 228.3944 + 13 -552.003762 0.537E-03 0.437239 0.450E-02 0.009502 0.722E-04 233.1001 + 14 -552.004058 0.608E-03 0.439516 0.496E-02 0.009541 0.808E-04 244.0889 + 15 -552.004106 0.567E-03 0.439907 0.453E-02 0.009547 0.779E-04 252.8534 + 16 -552.004015 0.538E-03 0.438867 0.436E-02 0.009542 0.730E-04 253.8608 + 17 -552.004177 0.523E-03 0.439680 0.418E-02 0.009571 0.719E-04 258.0447 + 18 -552.004279 0.503E-03 0.440835 0.411E-02 0.009579 0.681E-04 266.3574 + 19 -552.004254 0.460E-03 0.440594 0.378E-02 0.009575 0.625E-04 278.7734 + 20 -552.004355 0.448E-03 0.441852 0.381E-02 0.009581 0.595E-04 291.7399 + 21 -552.004285 0.431E-03 0.441299 0.372E-02 0.009572 0.557E-04 294.8814 + 22 -552.004275 0.410E-03 0.441380 0.355E-02 0.009567 0.533E-04 298.8129 + 23 -552.004333 0.396E-03 0.441905 0.343E-02 0.009574 0.513E-04 302.4991 + 24 -552.004300 0.383E-03 0.441601 0.333E-02 0.009571 0.486E-04 308.1625 + 25 -552.004277 0.367E-03 0.441669 0.319E-02 0.009563 0.473E-04 312.1838 + 26 -552.004273 0.353E-03 0.441703 0.307E-02 0.009560 0.455E-04 315.1495 + 27 -552.004223 0.348E-03 0.441160 0.303E-02 0.009556 0.439E-04 328.1488 + 28 -552.004185 0.337E-03 0.440936 0.293E-02 0.009550 0.427E-04 338.5957 + 29 -552.004089 0.328E-03 0.440270 0.285E-02 0.009535 0.421E-04 347.3810 + 30 -552.004037 0.325E-03 0.439666 0.286E-02 0.009532 0.410E-04 357.0397 + 31 -552.004013 0.315E-03 0.439501 0.277E-02 0.009527 0.399E-04 360.5661 + 32 -552.003965 0.305E-03 0.439023 0.265E-02 0.009523 0.387E-04 369.4008 + 33 -552.003986 0.297E-03 0.439153 0.257E-02 0.009526 0.376E-04 372.9646 + 34 -552.004021 0.290E-03 0.439568 0.253E-02 0.009528 0.365E-04 383.5310 + 35 -552.004108 0.288E-03 0.440397 0.253E-02 0.009537 0.357E-04 386.9695 + 36 -552.004018 0.294E-03 0.439518 0.261E-02 0.009528 0.358E-04 391.1644 + 37 -552.003986 0.288E-03 0.439323 0.255E-02 0.009523 0.352E-04 393.9658 + 38 -552.004038 0.285E-03 0.440052 0.259E-02 0.009525 0.343E-04 397.2805 + 39 -552.004114 0.294E-03 0.440965 0.271E-02 0.009531 0.349E-04 400.7167 + 40 -552.004129 0.287E-03 0.441026 0.264E-02 0.009534 0.342E-04 404.8941 + 41 -552.004328 0.321E-03 0.442686 0.294E-02 0.009559 0.379E-04 410.1119 + 42 -552.004290 0.315E-03 0.442226 0.290E-02 0.009557 0.370E-04 417.0746 + 43 -552.004208 0.319E-03 0.441400 0.295E-02 0.009550 0.369E-04 425.2405 + 44 -552.004210 0.314E-03 0.441444 0.292E-02 0.009548 0.359E-04 427.8591 + 45 -552.004228 0.307E-03 0.441610 0.286E-02 0.009550 0.352E-04 432.0216 + 46 -552.004308 0.316E-03 0.442426 0.292E-02 0.009557 0.361E-04 434.0106 + 47 -552.004266 0.312E-03 0.442049 0.289E-02 0.009552 0.357E-04 440.2249 + 48 -552.004280 0.302E-03 0.441992 0.280E-02 0.009557 0.345E-04 443.2557 + 49 -552.004238 0.299E-03 0.441677 0.276E-02 0.009552 0.342E-04 445.6944 + 50 -552.004318 0.304E-03 0.442323 0.278E-02 0.009562 0.350E-04 451.3840 + 51 -552.004308 0.303E-03 0.442285 0.276E-02 0.009560 0.354E-04 454.2114 + 52 -552.004337 0.299E-03 0.442362 0.271E-02 0.009566 0.353E-04 457.9887 + 53 -552.004324 0.293E-03 0.442319 0.266E-02 0.009564 0.347E-04 460.3686 + 54 -552.004313 0.284E-03 0.442229 0.260E-02 0.009562 0.335E-04 464.3722 + 55 -552.004295 0.280E-03 0.442134 0.255E-02 0.009559 0.331E-04 467.1465 + 56 -552.004213 0.287E-03 0.441443 0.260E-02 0.009549 0.340E-04 468.5290 + 58 -552.004223 0.278E-03 0.441733 0.252E-02 0.009546 0.331E-04 473.9201 + 60 -552.004306 0.277E-03 0.442515 0.251E-02 0.009556 0.326E-04 475.3370 + 61 -552.004292 0.273E-03 0.442333 0.248E-02 0.009555 0.320E-04 477.1729 + 62 -552.004323 0.270E-03 0.442589 0.245E-02 0.009559 0.318E-04 480.8808 + 63 -552.004366 0.269E-03 0.443048 0.246E-02 0.009564 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0.441896 0.154E-02 0.009561 0.184E-04 665.2763 + 153 -552.004268 0.164E-03 0.441766 0.154E-02 0.009559 0.183E-04 668.6271 + 154 -552.004268 0.163E-03 0.441773 0.153E-02 0.009559 0.182E-04 670.7435 + 155 -552.004262 0.162E-03 0.441732 0.152E-02 0.009559 0.182E-04 674.2311 + 156 -552.004295 0.164E-03 0.442032 0.154E-02 0.009562 0.184E-04 675.8756 + 157 -552.004277 0.164E-03 0.441859 0.154E-02 0.009560 0.184E-04 678.4494 + 159 -552.004275 0.162E-03 0.441864 0.152E-02 0.009560 0.181E-04 682.0227 + 160 -552.004271 0.161E-03 0.441807 0.151E-02 0.009560 0.180E-04 684.6827 + 162 -552.004237 0.161E-03 0.441506 0.151E-02 0.009556 0.180E-04 686.3451 + 163 -552.004268 0.159E-03 0.441768 0.150E-02 0.009559 0.178E-04 690.0291 + 165 -552.004248 0.158E-03 0.441619 0.148E-02 0.009556 0.177E-04 692.4392 + 167 -552.004233 0.157E-03 0.441450 0.147E-02 0.009555 0.176E-04 693.9113 + 168 -552.004234 0.156E-03 0.441461 0.146E-02 0.009555 0.175E-04 696.8468 + 169 -552.004241 0.155E-03 0.441515 0.146E-02 0.009556 0.174E-04 699.0758 + 170 -552.004243 0.155E-03 0.441502 0.145E-02 0.009557 0.173E-04 702.9135 + 171 -552.004225 0.153E-03 0.441391 0.144E-02 0.009554 0.171E-04 705.0994 + 172 -552.004239 0.153E-03 0.441516 0.144E-02 0.009556 0.171E-04 709.0203 + 174 -552.004239 0.152E-03 0.441535 0.142E-02 0.009555 0.169E-04 710.3617 + 175 -552.004233 0.151E-03 0.441464 0.142E-02 0.009555 0.168E-04 713.5966 + 177 -552.004216 0.150E-03 0.441308 0.141E-02 0.009553 0.167E-04 716.8191 + 179 -552.004228 0.150E-03 0.441377 0.140E-02 0.009555 0.167E-04 717.9649 + 181 -552.004223 0.148E-03 0.441319 0.139E-02 0.009554 0.166E-04 721.7356 + 182 -552.004211 0.148E-03 0.441217 0.139E-02 0.009553 0.166E-04 724.7212 + 184 -552.004196 0.147E-03 0.441095 0.138E-02 0.009551 0.165E-04 726.2382 + 186 -552.004178 0.147E-03 0.440945 0.137E-02 0.009549 0.164E-04 728.0070 + 188 -552.004164 0.145E-03 0.440804 0.136E-02 0.009548 0.163E-04 730.3875 + 189 -552.004184 0.143E-03 0.440951 0.134E-02 0.009550 0.161E-04 731.4322 + 190 -552.004191 0.143E-03 0.441012 0.133E-02 0.009551 0.160E-04 734.4800 + 191 -552.004173 0.143E-03 0.440858 0.133E-02 0.009549 0.161E-04 736.1075 + 192 -552.004167 0.142E-03 0.440791 0.133E-02 0.009548 0.160E-04 737.3813 + 193 -552.004163 0.142E-03 0.440778 0.132E-02 0.009548 0.159E-04 739.4524 + 194 -552.004182 0.142E-03 0.440950 0.133E-02 0.009550 0.160E-04 741.9487 + 195 -552.004186 0.141E-03 0.440989 0.132E-02 0.009550 0.159E-04 743.3272 + 197 -552.004178 0.141E-03 0.440927 0.131E-02 0.009549 0.158E-04 745.2318 + 198 -552.004172 0.140E-03 0.440874 0.131E-02 0.009548 0.158E-04 747.6714 + 201 -552.004161 0.138E-03 0.440805 0.129E-02 0.009547 0.156E-04 750.5131 + 202 -552.004160 0.138E-03 0.440801 0.128E-02 0.009546 0.155E-04 751.7440 + 203 -552.004160 0.137E-03 0.440803 0.128E-02 0.009546 0.154E-04 752.8933 + 205 -552.004168 0.137E-03 0.440919 0.129E-02 0.009547 0.154E-04 754.2713 + 207 -552.004164 0.136E-03 0.440879 0.128E-02 0.009546 0.152E-04 757.4538 + 208 -552.004186 0.137E-03 0.441083 0.129E-02 0.009549 0.154E-04 758.4619 + 210 -552.004211 0.138E-03 0.441269 0.129E-02 0.009552 0.154E-04 760.3506 + 213 -552.004230 0.136E-03 0.441400 0.127E-02 0.009555 0.153E-04 762.2976 + 214 -552.004224 0.136E-03 0.441344 0.127E-02 0.009554 0.152E-04 763.6441 + 215 -552.004229 0.135E-03 0.441402 0.126E-02 0.009554 0.152E-04 766.1091 + 216 -552.004229 0.135E-03 0.441395 0.126E-02 0.009555 0.151E-04 768.1935 + 217 -552.004226 0.134E-03 0.441340 0.125E-02 0.009555 0.150E-04 769.5689 + 218 -552.004218 0.133E-03 0.441268 0.125E-02 0.009554 0.149E-04 771.9551 + 220 -552.004220 0.132E-03 0.441283 0.124E-02 0.009554 0.148E-04 773.0706 + 221 -552.004219 0.132E-03 0.441254 0.123E-02 0.009554 0.147E-04 775.0397 + 222 -552.004208 0.131E-03 0.441150 0.123E-02 0.009553 0.147E-04 776.9310 + 224 -552.004204 0.130E-03 0.441102 0.122E-02 0.009553 0.146E-04 778.6136 + 226 -552.004222 0.130E-03 0.441255 0.122E-02 0.009555 0.146E-04 780.9452 + 227 -552.004235 0.130E-03 0.441394 0.122E-02 0.009556 0.145E-04 782.9523 + 228 -552.004228 0.130E-03 0.441329 0.122E-02 0.009556 0.145E-04 784.5720 + 229 -552.004221 0.129E-03 0.441284 0.121E-02 0.009555 0.145E-04 787.8148 + 231 -552.004211 0.128E-03 0.441205 0.120E-02 0.009553 0.144E-04 789.7010 + 232 -552.004235 0.126E-03 0.441375 0.118E-02 0.009557 0.141E-04 792.1866 + 233 -552.004222 0.126E-03 0.441249 0.118E-02 0.009555 0.141E-04 793.2730 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.558237323657418E-003 + ------- + +.. >>>>> [ RES MEM : 10.049515 GB ] [ VIRT MEM : 22.511551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1345.277550 s ] [ CPU TIME: 170162.451979 s ] <<<<< .. + +* Number of generators 655348 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.059277 GB ] [ VIRT MEM : 22.521339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1345.333518 s ] [ CPU TIME: 170169.616203 s ] <<<<< .. + +* Number of selectors 655348 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9075412287142146 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.94053120 +# PT2 -0.06371983 0.00012911 +# rPT2 -0.06311655 0.00012789 +# +# E+PT2 -552.00425103 0.00012911 +# E+rPT2 -552.00364774 0.00012789 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.808352000051559E-003 + E = -551.940531199415 + Variance = 0.441544851402061 +/- 1.215957453281893E-003 + PT norm = 9.776623815846357E-002 +/- 7.347451325880438E-005 + PT2 = -6.371982844271587E-002 +/- 1.291129120546508E-004 + rPT2 = -6.311654552157127E-002 +/- 1.278905042634585E-004 + E+PT2 = -552.004251027858 +/- 1.291129120546508E-004 + E+rPT2 = -552.003647744937 +/- 1.278905042634585E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.60531702836 + Vee = 404.073735939990 + Vecp = 0.000000000000000E+000 + T = 551.890399239883 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0702 -552.04633143 + -0.0780 -552.04870049 + -0.0874 -552.04988763 + -0.1004 -552.04779588 + -0.1179 -552.04537952 + -0.1425 -552.04193611 + -0.1749 -552.03785755 + =========== =================== + +* Number of unique alpha determinants 121311 +* Number of unique beta determinants 121314 + +.. >>>>> [ RES MEM : 3.965775 GB ] [ VIRT MEM : 15.687042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1355.013785 s ] [ CPU TIME: 171355.648294 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.472850244492292 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9405311994 0.002808 0.175E-02 + 1 -551.9513361531 0.002757 0.225E-03 + 2 -551.9516131679 0.002866 0.200E-04 + 3 -551.9516612926 0.002916 0.200E-05 + 4 -551.9516710115 0.002926 0.421E-06 + 5 -551.9516734678 0.002928 0.113E-06 + 6 -551.9516740729 0.002930 0.265E-07 + 7 -551.9516742126 0.002930 0.556E-08 + 8 -551.9516742400 0.002930 0.110E-08 + 9 -551.9516742452 0.002930 0.211E-09 + 10 -551.9516742462 0.002930 0.427E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.467018 GB ] [ VIRT MEM : 17.586647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1438.792169 s ] [ CPU TIME: 182024.103751 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.138859 GB ] [ VIRT MEM : 15.867886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1438.959440 s ] [ CPU TIME: 182045.459758 s ] <<<<< .. + +* Energy of state 1 -551.9516742462386 +* S^2 of state 1 0.2929973672498031E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.814327 GB ] [ VIRT MEM : 15.529091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1446.982403 s ] [ CPU TIME: 182182.727023 s ] <<<<< .. + +* Number of generators 1310715 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.796585 GB ] [ VIRT MEM : 15.488575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1447.455317 s ] [ CPU TIME: 182243.262168 s ] <<<<< .. + +* Number of selectors 1310715 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -551.9516742462386 + +.. >>>>> [ RES MEM : 3.999142 GB ] [ VIRT MEM : 15.709690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1447.852195 s ] [ CPU TIME: 182294.062652 s ] <<<<< .. + +* Number of generators 1310715 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.008957 GB ] [ VIRT MEM : 15.720436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1447.873768 s ] [ CPU TIME: 182296.824398 s ] <<<<< .. + +* Number of selectors 1310715 +* pt2_n_tasks_max 132 +* Number of tasks 1452516 +* Number of fragmented tasks 9086 +* Number of threads for PT2 128 +* Memory (Gb) 25.16010335106403 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.009912 0.184E-02 0.414136 0.176E-01 0.008516 0.197E-03 511.6348 + 4 -552.009318 0.144E-02 0.408514 0.134E-01 0.008456 0.159E-03 611.5559 + 5 -552.009021 0.113E-02 0.407806 0.101E-01 0.008388 0.140E-03 702.9449 + 6 -552.009289 0.963E-03 0.409094 0.832E-02 0.008434 0.123E-03 799.9521 + 7 -552.008840 0.933E-03 0.404936 0.821E-02 0.008386 0.115E-03 876.9283 + 8 -552.008707 0.820E-03 0.403969 0.717E-02 0.008363 0.103E-03 970.4869 + 9 -552.008791 0.715E-03 0.404636 0.625E-02 0.008374 0.895E-04 1048.8335 + 10 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0.008388 0.163E-04 3166.2554 + 214 -552.008772 0.145E-03 0.402978 0.138E-02 0.008389 0.162E-04 3171.5266 + 215 -552.008782 0.145E-03 0.403066 0.137E-02 0.008390 0.162E-04 3180.7912 + 216 -552.008794 0.146E-03 0.403151 0.138E-02 0.008392 0.164E-04 3188.6481 + 217 -552.008783 0.146E-03 0.403043 0.138E-02 0.008391 0.163E-04 3193.8373 + 218 -552.008790 0.145E-03 0.403092 0.137E-02 0.008392 0.163E-04 3202.6994 + 220 -552.008796 0.144E-03 0.403143 0.136E-02 0.008393 0.162E-04 3207.3960 + 221 -552.008807 0.144E-03 0.403234 0.135E-02 0.008394 0.162E-04 3214.2212 + 223 -552.008809 0.143E-03 0.403264 0.134E-02 0.008394 0.160E-04 3216.3412 + 224 -552.008814 0.142E-03 0.403310 0.134E-02 0.008394 0.160E-04 3224.5596 + 226 -552.008805 0.141E-03 0.403226 0.133E-02 0.008394 0.158E-04 3231.6724 + 227 -552.008812 0.141E-03 0.403301 0.132E-02 0.008394 0.158E-04 3237.0582 + 228 -552.008817 0.140E-03 0.403334 0.132E-02 0.008395 0.156E-04 3245.3533 + 229 -552.008803 0.140E-03 0.403198 0.132E-02 0.008393 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3309.7011 + 245 -552.008874 0.139E-03 0.403841 0.130E-02 0.008402 0.156E-04 3313.4922 + 247 -552.008882 0.138E-03 0.403916 0.129E-02 0.008403 0.155E-04 3317.3834 + 248 -552.008892 0.137E-03 0.404005 0.129E-02 0.008404 0.154E-04 3328.8095 + 250 -552.008913 0.137E-03 0.404200 0.129E-02 0.008406 0.154E-04 3330.4660 + 251 -552.008907 0.137E-03 0.404135 0.128E-02 0.008406 0.154E-04 3339.4292 + 252 -552.008909 0.136E-03 0.404160 0.128E-02 0.008406 0.153E-04 3342.9828 + 253 -552.008916 0.136E-03 0.404230 0.128E-02 0.008406 0.153E-04 3347.3174 + 254 -552.008907 0.136E-03 0.404146 0.127E-02 0.008405 0.153E-04 3350.2473 + 255 -552.008912 0.135E-03 0.404204 0.127E-02 0.008406 0.152E-04 3354.4899 + 256 -552.008923 0.135E-03 0.404318 0.127E-02 0.008407 0.152E-04 3357.4983 + 257 -552.008912 0.135E-03 0.404230 0.127E-02 0.008405 0.151E-04 3364.5662 + 258 -552.008915 0.135E-03 0.404245 0.126E-02 0.008406 0.151E-04 3372.2757 + 259 -552.008917 0.134E-03 0.404269 0.126E-02 0.008406 0.150E-04 3378.2267 + 260 -552.008917 0.134E-03 0.404273 0.125E-02 0.008406 0.150E-04 3385.1886 + 263 -552.008937 0.133E-03 0.404479 0.124E-02 0.008408 0.149E-04 3392.3646 + 264 -552.008946 0.132E-03 0.404548 0.124E-02 0.008409 0.149E-04 3400.4972 + 265 -552.008941 0.132E-03 0.404514 0.124E-02 0.008409 0.148E-04 3402.9338 + 266 -552.008934 0.132E-03 0.404449 0.123E-02 0.008408 0.148E-04 3411.0731 + 267 -552.008935 0.131E-03 0.404454 0.123E-02 0.008408 0.147E-04 3415.8926 + 268 -552.008932 0.131E-03 0.404418 0.123E-02 0.008408 0.147E-04 3420.1241 + 270 -552.008955 0.130E-03 0.404653 0.122E-02 0.008410 0.146E-04 3427.5745 + 271 -552.008981 0.132E-03 0.404942 0.125E-02 0.008412 0.147E-04 3434.4589 + 272 -552.008982 0.132E-03 0.404945 0.124E-02 0.008412 0.147E-04 3441.5534 + 275 -552.008971 0.131E-03 0.404839 0.124E-02 0.008411 0.146E-04 3448.8594 + 276 -552.008967 0.131E-03 0.404817 0.123E-02 0.008411 0.146E-04 3453.3300 + 277 -552.008972 0.130E-03 0.404848 0.123E-02 0.008411 0.145E-04 3458.7407 + 278 -552.008970 0.130E-03 0.404824 0.123E-02 0.008411 0.145E-04 3462.4998 + 280 -552.008965 0.129E-03 0.404775 0.122E-02 0.008410 0.144E-04 3464.9685 + 281 -552.008962 0.129E-03 0.404750 0.121E-02 0.008410 0.143E-04 3469.2606 + 282 -552.008947 0.129E-03 0.404606 0.122E-02 0.008408 0.144E-04 3470.8115 + 283 -552.008951 0.129E-03 0.404632 0.121E-02 0.008409 0.143E-04 3472.8490 + 284 -552.008952 0.128E-03 0.404642 0.121E-02 0.008409 0.143E-04 3479.8676 + 285 -552.008944 0.128E-03 0.404570 0.121E-02 0.008408 0.143E-04 3480.9652 + 286 -552.008933 0.127E-03 0.404483 0.120E-02 0.008407 0.141E-04 3484.3141 + 287 -552.008931 0.126E-03 0.404472 0.119E-02 0.008407 0.140E-04 3491.6126 + 288 -552.008936 0.126E-03 0.404526 0.119E-02 0.008407 0.140E-04 3493.2704 + 289 -552.008928 0.126E-03 0.404459 0.119E-02 0.008406 0.140E-04 3495.2508 + 290 -552.008941 0.126E-03 0.404589 0.119E-02 0.008408 0.140E-04 3500.2708 + 292 -552.008925 0.126E-03 0.404419 0.119E-02 0.008406 0.140E-04 3506.2067 + 293 -552.008916 0.126E-03 0.404337 0.119E-02 0.008405 0.139E-04 3513.1703 + 294 -552.008918 0.125E-03 0.404346 0.119E-02 0.008405 0.139E-04 3520.3098 + 296 -552.008912 0.125E-03 0.404330 0.118E-02 0.008404 0.139E-04 3523.9632 + 297 -552.008916 0.125E-03 0.404383 0.118E-02 0.008404 0.138E-04 3529.9173 + 298 -552.008926 0.125E-03 0.404492 0.118E-02 0.008405 0.138E-04 3534.7815 + 299 -552.008912 0.125E-03 0.404364 0.118E-02 0.008404 0.139E-04 3542.2330 + 302 -552.008896 0.124E-03 0.404230 0.118E-02 0.008402 0.138E-04 3549.4756 + 304 -552.008898 0.123E-03 0.404241 0.117E-02 0.008402 0.137E-04 3551.5330 + 305 -552.008893 0.123E-03 0.404192 0.117E-02 0.008401 0.136E-04 3556.5306 + 306 -552.008894 0.123E-03 0.404190 0.117E-02 0.008402 0.136E-04 3564.7812 + 307 -552.008887 0.123E-03 0.404127 0.116E-02 0.008401 0.136E-04 3568.5932 + 308 -552.008886 0.122E-03 0.404125 0.116E-02 0.008401 0.135E-04 3572.7219 + 310 -552.008869 0.122E-03 0.403967 0.116E-02 0.008399 0.135E-04 3581.9811 + 311 -552.008880 0.122E-03 0.404087 0.116E-02 0.008400 0.135E-04 3586.2328 + 312 -552.008871 0.122E-03 0.404010 0.116E-02 0.008399 0.135E-04 3592.5316 + 313 -552.008874 0.122E-03 0.404025 0.115E-02 0.008399 0.135E-04 3593.9885 + 314 -552.008868 0.121E-03 0.403963 0.115E-02 0.008399 0.134E-04 3596.3125 + 316 -552.008870 0.121E-03 0.403963 0.115E-02 0.008399 0.134E-04 3602.9395 + 317 -552.008881 0.121E-03 0.404083 0.115E-02 0.008400 0.134E-04 3609.5428 + 319 -552.008890 0.120E-03 0.404178 0.114E-02 0.008401 0.133E-04 3615.2975 + 320 -552.008894 0.120E-03 0.404214 0.114E-02 0.008401 0.133E-04 3616.9962 + 322 -552.008893 0.118E-03 0.404206 0.112E-02 0.008401 0.131E-04 3624.8216 + 323 -552.008886 0.118E-03 0.404148 0.112E-02 0.008401 0.131E-04 3626.6377 + 324 -552.008885 0.118E-03 0.404129 0.112E-02 0.008401 0.131E-04 3629.3105 + 325 -552.008879 0.118E-03 0.404079 0.112E-02 0.008400 0.130E-04 3633.9255 + 326 -552.008878 0.117E-03 0.404083 0.111E-02 0.008400 0.130E-04 3636.2063 + 328 -552.008867 0.117E-03 0.403969 0.111E-02 0.008399 0.130E-04 3643.1776 + 329 -552.008869 0.117E-03 0.404000 0.111E-02 0.008399 0.129E-04 3650.0490 + 330 -552.008880 0.117E-03 0.404102 0.111E-02 0.008400 0.129E-04 3651.1441 + 331 -552.008874 0.117E-03 0.404040 0.111E-02 0.008399 0.129E-04 3657.7065 + 333 -552.008870 0.116E-03 0.403985 0.110E-02 0.008399 0.129E-04 3661.3500 + 335 -552.008858 0.115E-03 0.403877 0.109E-02 0.008398 0.127E-04 3664.5277 + 336 -552.008859 0.115E-03 0.403890 0.109E-02 0.008398 0.127E-04 3666.0835 + 337 -552.008859 0.114E-03 0.403867 0.109E-02 0.008398 0.127E-04 3667.5021 + 338 -552.008871 0.115E-03 0.403992 0.109E-02 0.008399 0.127E-04 3670.8797 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.397864850243197E-003 + ------- + +.. >>>>> [ RES MEM : 4.208847 GB ] [ VIRT MEM : 15.799335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5125.125375 s ] [ CPU TIME: 650965.065951 s ] <<<<< .. + +* Number of generators 1310715 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.208847 GB ] [ VIRT MEM : 15.799335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5125.154620 s ] [ CPU TIME: 650968.809762 s ] <<<<< .. + +* Number of selectors 1310715 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9174977613428386 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.95167425 +# PT2 -0.05718683 0.00011412 +# rPT2 -0.05671059 0.00011317 +# +# E+PT2 -552.00886108 0.00011412 +# E+rPT2 -552.00838483 0.00011317 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.929973672498031E-003 + E = -551.951674246239 + Variance = 0.403916222556455 +/- 1.083887357398509E-003 + PT norm = 9.163986496194326E-002 +/- 6.895958735355659E-005 + PT2 = -5.718683344172623E-002 +/- 1.141202012190678E-004 + rPT2 = -5.671058560821034E-002 +/- 1.131698163958487E-004 + E+PT2 = -552.008861079680 +/- 1.141202012190678E-004 + E+rPT2 = -552.008384831847 +/- 1.131698163958487E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.61644563229 + Vee = 404.052128901352 + Vecp = 0.000000000000000E+000 + T = 551.911991835623 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0631 -552.05032124 + -0.0702 -552.04832609 + -0.0780 -552.04895459 + -0.0874 -552.04966181 + -0.1004 -552.04820607 + -0.1179 -552.04618473 + -0.1425 -552.04311437 + =========== =================== + +* Number of unique alpha determinants 198624 +* Number of unique beta determinants 198587 + +.. >>>>> [ RES MEM : 3.559410 GB ] [ VIRT MEM : 15.596157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5149.334056 s ] [ CPU TIME: 654012.798205 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.714582834392786 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9516742462 0.002930 0.162E-02 + 1 -551.9620762539 0.002879 0.223E-03 + 2 -551.9623425799 0.003003 0.184E-04 + 3 -551.9623877014 0.003063 0.185E-05 + 4 -551.9623968711 0.003077 0.409E-06 + 5 -551.9623992753 0.003079 0.118E-06 + 6 -551.9623999217 0.003082 0.297E-07 + 7 -551.9624000857 0.003083 0.695E-08 + 8 -551.9624001212 0.003082 0.153E-08 + 9 -551.9624001287 0.003082 0.326E-09 + 10 -551.9624001303 0.003082 0.719E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.926388 GB ] [ VIRT MEM : 18.728634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5380.109927 s ] [ CPU TIME: 683052.649104 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.191967 GB ] [ VIRT MEM : 15.205181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5380.387493 s ] [ CPU TIME: 683072.047102 s ] <<<<< .. + +* Energy of state 1 -551.9624001303284 +* S^2 of state 1 0.3082233193533671E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.157784 GB ] [ VIRT MEM : 15.183693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5396.218549 s ] [ CPU TIME: 683269.104437 s ] <<<<< .. + +* Number of generators 2621421 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.280910 GB ] [ VIRT MEM : 15.312618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5396.991505 s ] [ CPU TIME: 683358.705505 s ] <<<<< .. + +* Number of selectors 2621421 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -551.9624001303284 + +.. >>>>> [ RES MEM : 3.692390 GB ] [ VIRT MEM : 15.755829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5397.823076 s ] [ CPU TIME: 683465.145721 s ] <<<<< .. + +* Number of generators 2621421 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.712029 GB ] [ VIRT MEM : 15.777317 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5397.865833 s ] [ CPU TIME: 683470.620374 s ] <<<<< .. + +* Number of selectors 2621421 +* pt2_n_tasks_max 263 +* Number of tasks 2870914 +* Number of fragmented tasks 9651 +* Number of threads for PT2 128 +* Memory (Gb) 48.16815570991486 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.014083 0.190E-02 0.375009 0.184E-01 0.007388 0.198E-03 1579.0299 + 4 -552.014542 0.134E-02 0.377755 0.125E-01 0.007463 0.150E-03 1879.6281 + 5 -552.014420 0.102E-02 0.376263 0.960E-02 0.007459 0.113E-03 2133.4411 + 6 -552.014271 0.836E-03 0.374973 0.785E-02 0.007444 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-552.012860 0.103E-03 0.363291 0.982E-03 0.007267 0.112E-04 11892.3020 + 559 -552.012846 0.102E-03 0.363155 0.978E-03 0.007265 0.111E-04 11905.9324 + 561 -552.012849 0.102E-03 0.363176 0.975E-03 0.007266 0.111E-04 11908.7312 + 562 -552.012852 0.102E-03 0.363197 0.974E-03 0.007266 0.111E-04 11913.2459 + 563 -552.012850 0.102E-03 0.363184 0.972E-03 0.007266 0.111E-04 11925.2496 + 564 -552.012852 0.102E-03 0.363216 0.971E-03 0.007266 0.111E-04 11933.2617 + 565 -552.012858 0.101E-03 0.363269 0.971E-03 0.007267 0.110E-04 11948.3110 + 567 -552.012864 0.102E-03 0.363320 0.972E-03 0.007267 0.111E-04 11952.9567 + 568 -552.012861 0.101E-03 0.363292 0.970E-03 0.007267 0.110E-04 11962.8533 + 569 -552.012864 0.101E-03 0.363308 0.969E-03 0.007268 0.110E-04 11968.1972 + 570 -552.012862 0.101E-03 0.363282 0.968E-03 0.007268 0.110E-04 11977.2207 + 571 -552.012856 0.101E-03 0.363221 0.968E-03 0.007267 0.110E-04 11981.9229 + 572 -552.012855 0.101E-03 0.363218 0.966E-03 0.007267 0.110E-04 11987.7178 + 573 -552.012850 0.101E-03 0.363166 0.966E-03 0.007266 0.110E-04 11995.4407 + 574 -552.012850 0.101E-03 0.363179 0.964E-03 0.007266 0.110E-04 12001.1419 + 575 -552.012842 0.101E-03 0.363105 0.965E-03 0.007265 0.110E-04 12005.5624 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.265230625418048E-003 + ------- + +.. >>>>> [ RES MEM : 4.704075 GB ] [ VIRT MEM : 16.373806 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17417.056890 s ] [ CPU TIME: 2217689.830167 s ] <<<<< .. + +* Number of generators 2621421 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.591824 GB ] [ VIRT MEM : 16.256611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17417.135905 s ] [ CPU TIME: 2217699.942922 s ] <<<<< .. + +* Number of selectors 2621421 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9275776036903230 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.96240013 +# PT2 -0.05044218 0.00010092 +# rPT2 -0.05007835 0.00010020 +# +# E+PT2 -552.01284231 0.00010092 +# E+rPT2 -552.01247848 0.00010020 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.082233193533671E-003 + E = -551.962400130328 + Variance = 0.363104974207335 +/- 9.653839717974600E-004 + PT norm = 8.523632221898156E-002 +/- 6.445757631543801E-005 + PT2 = -5.044218224302292E-002 +/- 1.009245421204882E-004 + rPT2 = -5.007835147025081E-002 +/- 1.001965907805866E-004 + E+PT2 = -552.012842312571 +/- 1.009245421204882E-004 + E+rPT2 = -552.012478481799 +/- 1.001965907805866E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.63040778355 + Vee = 404.032238843537 + Vecp = 0.000000000000000E+000 + T = 551.935118160609 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0567 -552.04338862 + -0.0631 -552.04650919 + -0.0702 -552.04683307 + -0.0780 -552.04770990 + -0.0874 -552.04856412 + -0.1004 -552.04779644 + -0.1179 -552.04631451 + =========== =================== + +* Number of unique alpha determinants 328539 +* Number of unique beta determinants 328529 + +.. >>>>> [ RES MEM : 4.529556 GB ] [ VIRT MEM : 17.050091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17492.982682 s ] [ CPU TIME: 2227083.054777 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.068373098969460 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9624001303 0.003082 0.153E-02 + 1 -551.9724820379 0.002924 0.198E-03 + 2 -551.9727395924 0.003049 0.163E-04 + 3 -551.9727796963 0.003104 0.164E-05 + 4 -551.9727876994 0.003117 0.369E-06 + 5 -551.9727898685 0.003120 0.110E-06 + 6 -551.9727904934 0.003124 0.297E-07 + 7 -551.9727906631 0.003125 0.757E-08 + 8 -551.9727907028 0.003126 0.183E-08 + 9 -551.9727907121 0.003126 0.440E-09 + 10 -551.9727907143 0.003126 0.109E-09 + 11 -551.9727907149 0.003126 0.288E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.642975 GB ] [ VIRT MEM : 24.521542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18286.781519 s ] [ CPU TIME: 2326147.841370 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.939804 GB ] [ VIRT MEM : 17.474651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18287.318303 s ] [ CPU TIME: 2326162.365513 s ] <<<<< .. + +* Energy of state 1 -551.9727907148732 +* S^2 of state 1 0.3125576913419761E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.497581 GB ] [ VIRT MEM : 17.001953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18317.402433 s ] [ CPU TIME: 2326469.037873 s ] <<<<< .. + +* Number of generators 5242850 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.714352 GB ] [ VIRT MEM : 17.221970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18319.039539 s ] [ CPU TIME: 2326616.169182 s ] <<<<< .. + +* Number of selectors 5242850 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -551.9727907148732 + +.. >>>>> [ RES MEM : 5.497147 GB ] [ VIRT MEM : 18.049938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18320.801965 s ] [ CPU TIME: 2326832.673651 s ] <<<<< .. + +* Number of generators 5242850 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.535973 GB ] [ VIRT MEM : 18.089005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18320.876181 s ] [ CPU TIME: 2326837.321214 s ] <<<<< .. + +* Number of selectors 5242850 +* pt2_n_tasks_max 525 +* Number of tasks 5669504 +* Number of fragmented tasks 10185 +* Number of threads for PT2 128 +* Memory (Gb) 48.47137038968503 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.015644 0.334E-03 0.312108 0.646E-02 0.006120 0.619E-05 3958.3567 + 4 -552.016725 0.121E-02 0.323635 0.134E-01 0.006213 0.102E-03 4807.6467 + 5 -552.016906 0.935E-03 0.325751 0.103E-01 0.006227 0.794E-04 5560.1157 + 6 -552.017892 0.129E-02 0.334810 0.127E-01 0.006327 0.126E-03 6354.8693 + 7 -552.017778 0.109E-02 0.334024 0.106E-01 0.006303 0.108E-03 6878.5441 + 8 -552.016950 0.127E-02 0.326347 0.121E-01 0.006209 0.136E-03 7660.2917 + 9 -552.016952 0.111E-02 0.326341 0.106E-01 0.006206 0.118E-03 8411.3200 + 10 -552.017235 0.103E-02 0.329126 0.991E-02 0.006234 0.107E-03 8587.5745 + 11 -552.017678 0.103E-02 0.333384 0.995E-02 0.006279 0.108E-03 8779.1699 + 12 -552.017586 0.953E-03 0.333128 0.912E-02 0.006261 0.101E-03 9145.5000 + 13 -552.017370 0.902E-03 0.331262 0.857E-02 0.006233 0.970E-04 9281.1488 + 14 -552.017262 0.841E-03 0.329515 0.812E-02 0.006232 0.897E-04 9660.2696 + 15 -552.017197 0.783E-03 0.328778 0.760E-02 0.006227 0.827E-04 9977.9761 + 16 -552.017095 0.739E-03 0.328055 0.714E-02 0.006212 0.788E-04 10029.3139 + 17 -552.017589 0.856E-03 0.332136 0.788E-02 0.006274 0.969E-04 10132.4857 + 18 -552.017379 0.840E-03 0.329683 0.788E-02 0.006261 0.930E-04 10411.7906 + 19 -552.017400 0.794E-03 0.329960 0.745E-02 0.006262 0.879E-04 10942.4816 + 20 -552.017356 0.754E-03 0.329721 0.707E-02 0.006253 0.838E-04 11401.4892 + 21 -552.017146 0.750E-03 0.327600 0.705E-02 0.006236 0.825E-04 11454.5189 + 22 -552.017101 0.716E-03 0.326923 0.675E-02 0.006236 0.786E-04 11589.4820 + 23 -552.016993 0.693E-03 0.325980 0.650E-02 0.006223 0.767E-04 11728.4843 + 24 -552.017119 0.675E-03 0.327164 0.633E-02 0.006235 0.745E-04 11916.7292 + 25 -552.017006 0.655E-03 0.325646 0.621E-02 0.006231 0.719E-04 12016.7908 + 26 -552.017020 0.630E-03 0.325466 0.597E-02 0.006237 0.693E-04 12102.0651 + 27 -552.017033 0.606E-03 0.325637 0.574E-02 0.006238 0.666E-04 12578.4789 + 28 -552.016933 0.592E-03 0.324790 0.560E-02 0.006227 0.650E-04 12974.5530 + 29 -552.017030 0.579E-03 0.325338 0.543E-02 0.006242 0.646E-04 13363.6447 + 30 -552.016956 0.567E-03 0.324577 0.531E-02 0.006235 0.631E-04 13704.2090 + 31 -552.016935 0.548E-03 0.324423 0.514E-02 0.006231 0.611E-04 13807.4579 + 32 -552.016912 0.531E-03 0.324301 0.497E-02 0.006227 0.593E-04 14136.2161 + 33 -552.016810 0.523E-03 0.323387 0.487E-02 0.006217 0.584E-04 14239.4219 + 34 -552.016789 0.508E-03 0.322974 0.474E-02 0.006218 0.566E-04 14628.3355 + 35 -552.016759 0.492E-03 0.322781 0.457E-02 0.006213 0.553E-04 14744.3412 + 36 -552.016694 0.482E-03 0.322153 0.448E-02 0.006206 0.542E-04 14873.3513 + 37 -552.016785 0.482E-03 0.323107 0.450E-02 0.006214 0.540E-04 14969.6309 + 38 -552.016802 0.469E-03 0.323126 0.438E-02 0.006217 0.526E-04 15053.0423 + 39 -552.016953 0.481E-03 0.324525 0.447E-02 0.006234 0.543E-04 15163.3849 + 40 -552.017050 0.479E-03 0.325616 0.450E-02 0.006242 0.535E-04 15290.6078 + 41 -552.017039 0.463E-03 0.325535 0.434E-02 0.006242 0.517E-04 15510.7235 + 42 -552.016994 0.454E-03 0.325078 0.426E-02 0.006238 0.506E-04 15655.3612 + 43 -552.016976 0.443E-03 0.324854 0.416E-02 0.006236 0.494E-04 15891.8024 + 44 -552.017007 0.429E-03 0.325208 0.405E-02 0.006238 0.474E-04 15963.1571 + 45 -552.017058 0.422E-03 0.325704 0.399E-02 0.006244 0.467E-04 16096.8654 + 46 -552.016972 0.422E-03 0.324946 0.398E-02 0.006233 0.469E-04 16151.3006 + 47 -552.016919 0.413E-03 0.324412 0.389E-02 0.006228 0.460E-04 16333.2361 + 48 -552.016948 0.405E-03 0.324521 0.381E-02 0.006233 0.453E-04 16428.4493 + 49 -552.016926 0.397E-03 0.324475 0.373E-02 0.006229 0.446E-04 16522.6255 + 50 -552.017067 0.407E-03 0.325748 0.381E-02 0.006245 0.458E-04 16648.4738 + 51 -552.017197 0.420E-03 0.326943 0.392E-02 0.006260 0.473E-04 16763.3507 + 52 -552.017194 0.416E-03 0.326997 0.386E-02 0.006258 0.473E-04 16864.6068 + 53 -552.017137 0.412E-03 0.326323 0.385E-02 0.006254 0.466E-04 16952.0844 + 54 -552.017139 0.404E-03 0.326413 0.378E-02 0.006254 0.457E-04 17074.3713 + 55 -552.017127 0.396E-03 0.326357 0.369E-02 0.006252 0.448E-04 17180.6561 + 56 -552.017145 0.389E-03 0.326632 0.364E-02 0.006254 0.440E-04 17207.8383 + 57 -552.017124 0.383E-03 0.326381 0.358E-02 0.006252 0.433E-04 17213.4518 + 58 -552.017096 0.377E-03 0.326112 0.353E-02 0.006249 0.426E-04 17309.0342 + 59 -552.017094 0.371E-03 0.326135 0.347E-02 0.006248 0.419E-04 17323.9010 + 60 -552.017088 0.365E-03 0.326179 0.341E-02 0.006247 0.412E-04 17376.7611 + 61 -552.017214 0.378E-03 0.327389 0.357E-02 0.006260 0.420E-04 17429.4002 + 62 -552.017292 0.380E-03 0.328132 0.359E-02 0.006269 0.422E-04 17494.6058 + 63 -552.017297 0.374E-03 0.328223 0.353E-02 0.006269 0.416E-04 17600.3888 + 64 -552.017271 0.369E-03 0.327971 0.349E-02 0.006266 0.410E-04 17616.1081 + 65 -552.017301 0.365E-03 0.328298 0.345E-02 0.006268 0.405E-04 17652.9838 + 67 -552.017263 0.357E-03 0.328027 0.337E-02 0.006263 0.397E-04 17708.7143 + 68 -552.017270 0.352E-03 0.328114 0.333E-02 0.006263 0.391E-04 17784.5613 + 69 -552.017282 0.347E-03 0.328250 0.328E-02 0.006264 0.385E-04 17871.3289 + 70 -552.017251 0.343E-03 0.327955 0.325E-02 0.006261 0.381E-04 17876.8463 + 71 -552.017176 0.346E-03 0.327279 0.327E-02 0.006253 0.385E-04 17981.6147 + 72 -552.017151 0.343E-03 0.327075 0.323E-02 0.006249 0.382E-04 18008.4453 + 73 -552.017200 0.342E-03 0.327695 0.325E-02 0.006253 0.379E-04 18048.9549 + 74 -552.017193 0.337E-03 0.327694 0.320E-02 0.006251 0.374E-04 18156.4266 + 75 -552.017255 0.338E-03 0.328265 0.321E-02 0.006258 0.375E-04 18188.1713 + 76 -552.017257 0.334E-03 0.328283 0.317E-02 0.006259 0.370E-04 18240.3881 + 77 -552.017256 0.330E-03 0.328183 0.314E-02 0.006260 0.366E-04 18340.8453 + 78 -552.017258 0.326E-03 0.328172 0.310E-02 0.006261 0.361E-04 18420.0894 + 79 -552.017247 0.322E-03 0.328024 0.306E-02 0.006260 0.357E-04 18431.3970 + 80 -552.017247 0.320E-03 0.328074 0.304E-02 0.006259 0.355E-04 18530.5164 + 81 -552.017201 0.320E-03 0.327695 0.303E-02 0.006253 0.356E-04 18557.9526 + 82 -552.017230 0.317E-03 0.327956 0.300E-02 0.006256 0.353E-04 18637.3194 + 83 -552.017202 0.315E-03 0.327647 0.298E-02 0.006254 0.350E-04 18647.2664 + 84 -552.017214 0.311E-03 0.327710 0.295E-02 0.006256 0.346E-04 18739.0304 + 85 -552.017222 0.307E-03 0.327776 0.292E-02 0.006257 0.342E-04 18791.4839 + 86 -552.017201 0.305E-03 0.327551 0.289E-02 0.006254 0.340E-04 18870.5542 + 87 -552.017241 0.304E-03 0.327952 0.289E-02 0.006258 0.338E-04 18957.5766 + 88 -552.017203 0.303E-03 0.327634 0.287E-02 0.006253 0.338E-04 18963.2371 + 89 -552.017241 0.302E-03 0.327956 0.286E-02 0.006257 0.337E-04 19030.2575 + 90 -552.017223 0.299E-03 0.327795 0.283E-02 0.006255 0.334E-04 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33980.1652 + 767 -552.017082 0.910E-04 0.326014 0.860E-03 0.006244 0.100E-04 33987.1840 + 768 -552.017084 0.909E-04 0.326030 0.859E-03 0.006244 0.100E-04 34003.0713 + 769 -552.017081 0.908E-04 0.325999 0.858E-03 0.006244 0.100E-04 34028.0608 + 770 -552.017084 0.908E-04 0.326037 0.858E-03 0.006244 0.100E-04 34033.5003 + 771 -552.017086 0.907E-04 0.326051 0.857E-03 0.006244 0.100E-04 34036.2979 + 772 -552.017085 0.905E-04 0.326040 0.856E-03 0.006244 0.100E-04 34056.7299 + 773 -552.017083 0.905E-04 0.326019 0.855E-03 0.006244 0.999E-05 34060.0709 + 774 -552.017082 0.903E-04 0.326014 0.854E-03 0.006244 0.998E-05 34068.9352 + 775 -552.017082 0.902E-04 0.326007 0.853E-03 0.006244 0.997E-05 34091.4397 + 776 -552.017086 0.902E-04 0.326051 0.853E-03 0.006244 0.997E-05 34105.7769 + 779 -552.017085 0.899E-04 0.326049 0.850E-03 0.006244 0.993E-05 34113.4030 + 780 -552.017088 0.898E-04 0.326076 0.849E-03 0.006244 0.992E-05 34120.7050 + 781 -552.017086 0.898E-04 0.326052 0.849E-03 0.006244 0.991E-05 34131.8576 + 782 -552.017083 0.897E-04 0.326027 0.848E-03 0.006244 0.990E-05 34137.2301 + 783 -552.017086 0.896E-04 0.326050 0.847E-03 0.006244 0.990E-05 34138.9830 + 784 -552.017084 0.895E-04 0.326017 0.847E-03 0.006244 0.989E-05 34145.3498 + 785 -552.017084 0.894E-04 0.326014 0.846E-03 0.006244 0.988E-05 34159.2188 + 786 -552.017083 0.893E-04 0.326003 0.845E-03 0.006244 0.986E-05 34167.8506 + 787 -552.017081 0.892E-04 0.325978 0.844E-03 0.006244 0.985E-05 34174.6710 + 788 -552.017088 0.894E-04 0.326052 0.846E-03 0.006245 0.986E-05 34184.0334 + 790 -552.017097 0.897E-04 0.326123 0.848E-03 0.006246 0.991E-05 34188.2109 + 791 -552.017094 0.897E-04 0.326101 0.848E-03 0.006245 0.990E-05 34193.0905 + 792 -552.017092 0.896E-04 0.326082 0.847E-03 0.006245 0.989E-05 34195.7682 + 793 -552.017094 0.895E-04 0.326100 0.846E-03 0.006245 0.988E-05 34210.7356 + 794 -552.017098 0.895E-04 0.326140 0.846E-03 0.006246 0.988E-05 34217.6152 + 795 -552.017098 0.894E-04 0.326151 0.845E-03 0.006246 0.987E-05 34234.8251 + 796 -552.017100 0.893E-04 0.326172 0.844E-03 0.006246 0.986E-05 34239.2486 + 797 -552.017099 0.892E-04 0.326165 0.843E-03 0.006246 0.984E-05 34261.3955 + 799 -552.017109 0.896E-04 0.326243 0.846E-03 0.006247 0.990E-05 34287.4528 + 800 -552.017109 0.895E-04 0.326243 0.845E-03 0.006247 0.989E-05 34296.6948 + 801 -552.017107 0.894E-04 0.326226 0.844E-03 0.006247 0.987E-05 34301.9542 + 802 -552.017105 0.893E-04 0.326220 0.844E-03 0.006247 0.987E-05 34313.7420 + 804 -552.017102 0.892E-04 0.326186 0.842E-03 0.006246 0.986E-05 34320.6226 + 805 -552.017100 0.891E-04 0.326171 0.842E-03 0.006246 0.985E-05 34341.7658 + 806 -552.017097 0.891E-04 0.326141 0.841E-03 0.006246 0.984E-05 34346.6516 + 807 -552.017096 0.890E-04 0.326128 0.840E-03 0.006246 0.983E-05 34350.1135 + 808 -552.017089 0.891E-04 0.326067 0.841E-03 0.006245 0.984E-05 34365.6293 + 809 -552.017085 0.891E-04 0.326027 0.841E-03 0.006244 0.984E-05 34371.1667 + 810 -552.017081 0.891E-04 0.325987 0.841E-03 0.006244 0.984E-05 34375.2616 + 811 -552.017076 0.891E-04 0.325941 0.841E-03 0.006243 0.984E-05 34378.4041 + 812 -552.017080 0.891E-04 0.325974 0.841E-03 0.006244 0.985E-05 34392.3209 + 815 -552.017082 0.889E-04 0.325988 0.838E-03 0.006244 0.982E-05 34394.3143 + 816 -552.017078 0.889E-04 0.325942 0.839E-03 0.006244 0.982E-05 34397.7120 + 817 -552.017081 0.888E-04 0.325966 0.838E-03 0.006244 0.982E-05 34422.4582 + 818 -552.017079 0.887E-04 0.325948 0.837E-03 0.006244 0.981E-05 34429.1391 + 819 -552.017075 0.887E-04 0.325907 0.837E-03 0.006244 0.981E-05 34447.3528 + 821 -552.017072 0.886E-04 0.325878 0.836E-03 0.006243 0.979E-05 34455.1193 + 822 -552.017076 0.885E-04 0.325912 0.835E-03 0.006244 0.979E-05 34459.2349 + 823 -552.017079 0.885E-04 0.325938 0.835E-03 0.006244 0.978E-05 34472.5324 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.243604114289049E-003 + ------- + +.. >>>>> [ RES MEM : 5.988060 GB ] [ VIRT MEM : 17.907997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52814.228624 s ] [ CPU TIME: 6723173.505910 s ] <<<<< .. + +* Number of generators 5242850 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.988640 GB ] [ VIRT MEM : 17.907997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52814.342897 s ] [ CPU TIME: 6723174.405023 s ] <<<<< .. + +* Number of selectors 5242850 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9367510423018650 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.97279071 +# PT2 -0.04428319 0.00008850 +# rPT2 -0.04400841 0.00008795 +# +# E+PT2 -552.01707390 0.00008850 +# E+rPT2 -552.01679913 0.00008795 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.125576913419761E-003 + E = -551.972790714873 + Variance = 0.325889668855455 +/- 8.351543416636143E-004 + PT norm = 7.901648001707649E-002 +/- 6.188895726762053E-005 + PT2 = -4.428318611661260E-002 +/- 8.850392630314011E-005 + rPT2 = -4.400841499568221E-002 +/- 8.795477152974564E-005 + E+PT2 = -552.017073900990 +/- 8.850392630314011E-005 + E+rPT2 = -552.016799129869 +/- 8.795477152974564E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.64402321178 + Vee = 404.013344525118 + Vecp = 0.000000000000000E+000 + T = 551.957237322711 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0501 -552.04812481 + -0.0567 -552.04581673 + -0.0631 -552.04673044 + -0.0702 -552.04686830 + -0.0780 -552.04745822 + -0.0874 -552.04814012 + -0.1004 -552.04765947 + =========== =================== + +* Number of unique alpha determinants 552695 +* Number of unique beta determinants 552686 + +.. >>>>> [ RES MEM : 7.559460 GB ] [ VIRT MEM : 20.706581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53213.418419 s ] [ CPU TIME: 6768258.021132 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.58870315551758 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9727907149 0.003126 0.144E-02 + 1 -551.9824704988 0.002861 0.185E-03 + 2 -551.9827256541 0.002979 0.164E-04 + 3 -551.9827646877 0.003027 0.165E-05 + 4 -551.9827727493 0.003038 0.373E-06 + 5 -551.9827749702 0.003038 0.114E-06 + 6 -551.9827756276 0.003040 0.336E-07 + 7 -551.9827758235 0.003042 0.936E-08 + 8 -551.9827758749 0.003042 0.252E-08 + 9 -551.9827758882 0.003042 0.662E-09 + 10 -551.9827758916 0.003042 0.178E-09 + 11 -551.9827758926 0.003042 0.475E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.881859 GB ] [ VIRT MEM : 34.714401 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57490.451402 s ] [ CPU TIME: 7263757.765750 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.397427 GB ] [ VIRT MEM : 20.534695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57491.530254 s ] [ CPU TIME: 7263762.579961 s ] <<<<< .. + +* Energy of state 1 -551.9827758925542 +* S^2 of state 1 0.3042462758674563E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.389584 GB ] [ VIRT MEM : 20.534695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57559.664735 s ] [ CPU TIME: 7264306.830530 s ] <<<<< .. + +* Number of generators 10485749 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.166443 GB ] [ VIRT MEM : 19.731476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57563.276100 s ] [ CPU TIME: 7264552.580288 s ] <<<<< .. + +* Number of selectors 10485749 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9827758925542 + +.. >>>>> [ RES MEM : 8.745201 GB ] [ VIRT MEM : 21.444374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57568.421844 s ] [ CPU TIME: 7265091.168204 s ] <<<<< .. + +* Number of generators 10485749 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.745201 GB ] [ VIRT MEM : 21.444374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57568.630164 s ] [ CPU TIME: 7265091.376432 s ] <<<<< .. + +* Number of selectors 10485749 +* pt2_n_tasks_max 950 +* Number of tasks 11195680 +* Number of fragmented tasks 10839 +* Number of threads for PT2 128 +* Memory (Gb) 49.07123572092503 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.019495 0.143E-02 0.270303 0.996E-02 0.005160 0.214E-03 8608.5973 + 4 -552.018926 0.114E-02 0.265723 0.833E-02 0.005084 0.165E-03 10384.2663 + 5 -552.018776 0.870E-03 0.265235 0.628E-02 0.005051 0.129E-03 11818.1740 + 6 -552.018757 0.701E-03 0.265233 0.506E-02 0.005049 0.104E-03 13416.3107 + 7 -552.018567 0.620E-03 0.263305 0.469E-02 0.005028 0.895E-04 14589.9368 + 8 -552.018940 0.665E-03 0.267336 0.585E-02 0.005061 0.853E-04 16218.6031 + 9 -552.019697 0.978E-03 0.273879 0.849E-02 0.005150 0.119E-03 17744.8981 + 10 -552.019934 0.905E-03 0.275913 0.785E-02 0.005180 0.110E-03 17950.9879 + 11 -552.020028 0.822E-03 0.277931 0.739E-02 0.005175 0.994E-04 18218.7105 + 12 -552.019911 0.760E-03 0.276758 0.685E-02 0.005165 0.912E-04 18976.2534 + 13 -552.020030 0.708E-03 0.278690 0.659E-02 0.005169 0.838E-04 19280.9151 + 14 -552.019881 0.672E-03 0.277348 0.624E-02 0.005150 0.799E-04 20229.1839 + 15 -552.019941 0.628E-03 0.277629 0.581E-02 0.005161 0.751E-04 20978.4450 + 16 -552.020502 0.816E-03 0.282684 0.746E-02 0.005225 0.951E-04 21065.8262 + 17 -552.020466 0.767E-03 0.282265 0.702E-02 0.005220 0.893E-04 21318.9205 + 18 -552.020446 0.722E-03 0.281702 0.663E-02 0.005223 0.841E-04 21899.1635 + 19 -552.020463 0.682E-03 0.281856 0.627E-02 0.005226 0.795E-04 23059.5678 + 20 -552.020577 0.657E-03 0.282914 0.604E-02 0.005239 0.765E-04 24160.3412 + 21 -552.020453 0.637E-03 0.282108 0.580E-02 0.005220 0.752E-04 24319.2409 + 22 -552.020470 0.607E-03 0.282601 0.555E-02 0.005218 0.717E-04 24630.7594 + 23 -552.020556 0.587E-03 0.283218 0.534E-02 0.005231 0.697E-04 24919.4565 + 24 -552.020792 0.610E-03 0.285507 0.561E-02 0.005254 0.709E-04 25352.3004 + 25 -552.020878 0.593E-03 0.286620 0.550E-02 0.005259 0.684E-04 25596.2981 + 26 -552.021017 0.586E-03 0.287709 0.540E-02 0.005277 0.681E-04 25793.7630 + 27 -552.021084 0.568E-03 0.288278 0.522E-02 0.005284 0.659E-04 26955.6987 + 28 -552.021136 0.550E-03 0.288941 0.508E-02 0.005289 0.636E-04 27962.1296 + 29 -552.021159 0.531E-03 0.289250 0.490E-02 0.005290 0.615E-04 28729.1405 + 30 -552.021301 0.532E-03 0.290629 0.493E-02 0.005305 0.613E-04 29480.8043 + 31 -552.021221 0.520E-03 0.289901 0.482E-02 0.005296 0.600E-04 29726.0022 + 32 -552.021289 0.511E-03 0.290697 0.475E-02 0.005301 0.586E-04 30379.6849 + 33 -552.021303 0.495E-03 0.290900 0.460E-02 0.005301 0.568E-04 30652.2281 + 34 -552.021317 0.480E-03 0.290948 0.447E-02 0.005305 0.552E-04 31507.1164 + 35 -552.021452 0.484E-03 0.292167 0.448E-02 0.005319 0.555E-04 31754.0196 + 36 -552.021370 0.478E-03 0.291469 0.441E-02 0.005309 0.549E-04 32036.3394 + 37 -552.021383 0.465E-03 0.291454 0.429E-02 0.005313 0.536E-04 32231.8725 + 38 -552.021430 0.455E-03 0.292011 0.421E-02 0.005317 0.523E-04 32380.2428 + 39 -552.021346 0.451E-03 0.291125 0.420E-02 0.005309 0.517E-04 32615.1826 + 40 -552.021384 0.441E-03 0.291365 0.410E-02 0.005315 0.507E-04 32855.5250 + 41 -552.021326 0.434E-03 0.290858 0.403E-02 0.005309 0.498E-04 33383.6194 + 42 -552.021320 0.421E-03 0.290874 0.391E-02 0.005306 0.481E-04 33926.3022 + 43 -552.021342 0.412E-03 0.291136 0.383E-02 0.005307 0.470E-04 34614.8640 + 44 -552.021345 0.404E-03 0.291165 0.376E-02 0.005308 0.461E-04 34775.2396 + 45 -552.021326 0.395E-03 0.290932 0.368E-02 0.005307 0.451E-04 35151.3492 + 46 -552.021292 0.389E-03 0.290682 0.362E-02 0.005303 0.442E-04 35269.5639 + 47 -552.021262 0.381E-03 0.290329 0.356E-02 0.005301 0.433E-04 35725.1241 + 48 -552.021369 0.388E-03 0.291342 0.363E-02 0.005313 0.441E-04 35912.9848 + 49 -552.021372 0.380E-03 0.291298 0.355E-02 0.005313 0.431E-04 36124.5118 + 50 -552.021279 0.386E-03 0.290289 0.364E-02 0.005306 0.430E-04 36439.1551 + 51 -552.021201 0.386E-03 0.289612 0.363E-02 0.005297 0.432E-04 36675.5238 + 52 -552.021127 0.386E-03 0.288961 0.362E-02 0.005288 0.432E-04 36909.7658 + 53 -552.021151 0.379E-03 0.289071 0.355E-02 0.005292 0.427E-04 37076.6297 + 54 -552.021225 0.379E-03 0.289670 0.353E-02 0.005302 0.430E-04 37354.3976 + 55 -552.021172 0.376E-03 0.289258 0.349E-02 0.005295 0.428E-04 37583.1691 + 56 -552.021089 0.376E-03 0.288461 0.350E-02 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88285.7576 + 1367 -552.021272 0.769E-04 0.290686 0.731E-03 0.005299 0.845E-05 88305.6096 + 1368 -552.021272 0.769E-04 0.290680 0.731E-03 0.005299 0.845E-05 88310.6470 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.299436961402305E-003 + ------- + +.. >>>>> [ RES MEM : 13.441425 GB ] [ VIRT MEM : 26.174538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145919.837962 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485749 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.429703 GB ] [ VIRT MEM : 26.162815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145920.083220 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485749 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9453009830128875 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.98277589 +# PT2 -0.03849587 0.00007689 +# rPT2 -0.03829294 0.00007648 +# +# E+PT2 -552.02127177 0.00007689 +# E+rPT2 -552.02106884 0.00007648 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.042462758674563E-003 + E = -551.982775892554 + Variance = 0.290680401279120 +/- 7.307391375445116E-004 + PT norm = 7.279723182513402E-002 +/- 5.802496991733698E-005 + PT2 = -3.849587436654241E-002 +/- 7.689020956343243E-005 + rPT2 = -3.829294332731277E-002 +/- 7.648488274880489E-005 + E+PT2 = -552.021271766921 +/- 7.689020956343243E-005 + E+rPT2 = -552.021068835881 +/- 7.648488274880489E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.65610302298 + Vee = 403.994825412676 + Vecp = 0.000000000000000E+000 + T = 551.977851068678 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0440 -552.04967533 + -0.0501 -552.04893811 + -0.0567 -552.04729937 + -0.0631 -552.04744838 + -0.0702 -552.04736076 + -0.0780 -552.04767375 + -0.0874 -552.04813910 + =========== =================== + +* Number of unique alpha determinants 942937 +* Number of unique beta determinants 943180 + +.. >>>>> [ RES MEM : 12.892620 GB ] [ VIRT MEM : 27.481197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147697.119294 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.32583316043019 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9827758926 0.003042 0.132E-02 + 1 -551.9918857433 0.002677 0.165E-03 + 2 -551.9921355734 0.002786 0.165E-04 + 3 -551.9921731748 0.002827 0.174E-05 + 4 -551.9921815697 0.002834 0.404E-06 + 5 -551.9921839927 0.002830 0.130E-06 + 6 -551.9921847689 0.002831 0.417E-07 + 7 -551.9921850099 0.002832 0.117E-07 + 8 -551.9921850754 0.002832 0.332E-08 + 9 -551.9921850932 0.002833 0.954E-09 + 10 -551.9921850983 0.002833 0.268E-09 + 11 -551.9921850997 0.002833 0.752E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.720749 GB ] [ VIRT MEM : 55.668713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150442.813220 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.751942 GB ] [ VIRT MEM : 27.309319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150444.897811 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -551.9921850996896 +* S^2 of state 1 0.2832629377524094E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.742878 GB ] [ VIRT MEM : 27.309319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150583.051440 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971482 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.862343 GB ] [ VIRT MEM : 24.636852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150590.069401 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971482 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9921850996896 + +.. >>>>> [ RES MEM : 15.044090 GB ] [ VIRT MEM : 27.992329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150600.488684 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971482 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.044090 GB ] [ VIRT MEM : 27.992329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150600.942193 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971482 +* pt2_n_tasks_max 950 +* Number of tasks 21719892 +* Number of fragmented tasks 11690 +* Number of threads for PT2 128 +* Memory (Gb) 50.21459416352212 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.027117 0.173E-02 0.274309 0.172E-01 0.004636 0.174E-03 1371.6968 + 4 -552.026289 0.148E-02 0.267592 0.137E-01 0.004534 0.162E-03 1641.1452 + 5 -552.026938 0.131E-02 0.273063 0.119E-01 0.004609 0.146E-03 1901.1764 + 6 -552.026180 0.132E-02 0.265823 0.122E-01 0.004530 0.144E-03 2151.5865 + 7 -552.026184 0.111E-02 0.265521 0.102E-01 0.004532 0.120E-03 2362.1060 + 8 -552.025988 0.973E-03 0.263715 0.901E-02 0.004511 0.105E-03 2628.7697 + 9 -552.025824 0.868E-03 0.261642 0.818E-02 0.004500 0.926E-04 2866.2829 + 10 -552.025416 0.880E-03 0.258101 0.815E-02 0.004452 0.963E-04 2906.0143 + 11 -552.025470 0.795E-03 0.258687 0.737E-02 0.004455 0.869E-04 2956.7631 + 12 -552.025628 0.740E-03 0.260316 0.692E-02 0.004469 0.799E-04 3093.8044 + 13 -552.024969 0.956E-03 0.254162 0.894E-02 0.004398 0.104E-03 3136.1205 + 14 -552.024977 0.883E-03 0.254068 0.826E-02 0.004401 0.959E-04 3304.8184 + 15 -552.025247 0.866E-03 0.256926 0.821E-02 0.004429 0.935E-04 3424.2649 + 17 -552.025147 0.801E-03 0.256253 0.761E-02 0.004414 0.865E-04 3472.8596 + 18 -552.025253 0.761E-03 0.257668 0.731E-02 0.004420 0.814E-04 3587.1686 + 19 -552.025310 0.722E-03 0.258055 0.692E-02 0.004428 0.774E-04 3779.8491 + 20 -552.025479 0.706E-03 0.259799 0.679E-02 0.004445 0.755E-04 3955.3083 + 21 -552.025335 0.686E-03 0.258562 0.657E-02 0.004426 0.740E-04 3977.9206 + 22 -552.025390 0.656E-03 0.258891 0.627E-02 0.004435 0.710E-04 4040.4586 + 23 -552.025345 0.629E-03 0.258314 0.603E-02 0.004432 0.679E-04 4106.7539 + 24 -552.025404 0.605E-03 0.258946 0.581E-02 0.004437 0.652E-04 4198.5871 + 25 -552.025388 0.580E-03 0.258865 0.557E-02 0.004434 0.626E-04 4227.2489 + 26 -552.025197 0.590E-03 0.257031 0.565E-02 0.004414 0.634E-04 4263.9585 + 27 -552.025171 0.568E-03 0.256819 0.544E-02 0.004412 0.610E-04 4435.0311 + 28 -552.025134 0.548E-03 0.256501 0.525E-02 0.004408 0.589E-04 4588.8542 + 29 -552.025171 0.532E-03 0.257034 0.511E-02 0.004410 0.569E-04 4720.3051 + 30 -552.025189 0.514E-03 0.256727 0.495E-02 0.004419 0.557E-04 4836.3338 + 31 -552.025178 0.498E-03 0.256768 0.479E-02 0.004416 0.541E-04 4886.1697 + 32 -552.025367 0.518E-03 0.258324 0.489E-02 0.004439 0.575E-04 4990.7529 + 33 -552.025415 0.505E-03 0.258937 0.478E-02 0.004443 0.558E-04 5042.1094 + 34 -552.025239 0.523E-03 0.257233 0.496E-02 0.004424 0.578E-04 5191.9738 + 35 -552.025242 0.508E-03 0.257146 0.481E-02 0.004426 0.561E-04 5236.2552 + 36 -552.025216 0.494E-03 0.256542 0.472E-02 0.004428 0.546E-04 5285.3291 + 37 -552.025217 0.481E-03 0.256540 0.459E-02 0.004428 0.530E-04 5307.1877 + 38 -552.025262 0.470E-03 0.256845 0.448E-02 0.004434 0.519E-04 5335.0693 + 39 -552.025252 0.458E-03 0.256643 0.435E-02 0.004434 0.507E-04 5373.7932 + 40 -552.025251 0.446E-03 0.256757 0.424E-02 0.004432 0.495E-04 5420.6415 + 41 -552.025273 0.435E-03 0.257048 0.415E-02 0.004433 0.483E-04 5498.0078 + 42 -552.025189 0.434E-03 0.256254 0.411E-02 0.004425 0.483E-04 5601.3362 + 43 -552.025157 0.425E-03 0.255994 0.402E-02 0.004420 0.474E-04 5724.1678 + 44 -552.025096 0.418E-03 0.255310 0.396E-02 0.004415 0.469E-04 5751.7643 + 45 -552.025130 0.411E-03 0.255626 0.390E-02 0.004418 0.459E-04 5829.5770 + 46 -552.025206 0.409E-03 0.256089 0.384E-02 0.004430 0.463E-04 5847.5302 + 47 -552.025185 0.401E-03 0.255906 0.376E-02 0.004427 0.454E-04 5912.5873 + 48 -552.025291 0.407E-03 0.256650 0.376E-02 0.004443 0.470E-04 5953.3358 + 49 -552.025322 0.400E-03 0.257048 0.371E-02 0.004445 0.460E-04 5986.2268 + 50 -552.025362 0.394E-03 0.257341 0.364E-02 0.004450 0.453E-04 6045.3166 + 51 -552.025406 0.388E-03 0.257747 0.359E-02 0.004455 0.447E-04 6081.7572 + 52 -552.025415 0.381E-03 0.257807 0.352E-02 0.004457 0.439E-04 6128.8925 + 53 -552.025303 0.392E-03 0.256759 0.362E-02 0.004444 0.450E-04 6150.3380 + 54 -552.025380 0.392E-03 0.257479 0.363E-02 0.004452 0.450E-04 6199.7995 + 55 -552.025502 0.404E-03 0.258758 0.379E-02 0.004464 0.456E-04 6242.3357 + 56 -552.025486 0.397E-03 0.258613 0.372E-02 0.004462 0.449E-04 6259.6851 + 57 -552.025434 0.393E-03 0.258139 0.369E-02 0.004456 0.445E-04 6276.9844 + 58 -552.025373 0.391E-03 0.257558 0.367E-02 0.004449 0.442E-04 6318.7945 + 59 -552.025410 0.385E-03 0.258041 0.363E-02 0.004451 0.433E-04 6328.2781 + 60 -552.025349 0.383E-03 0.257552 0.360E-02 0.004444 0.432E-04 6368.2655 + 61 -552.025330 0.377E-03 0.257391 0.354E-02 0.004442 0.425E-04 6403.6924 + 62 -552.025321 0.371E-03 0.257474 0.349E-02 0.004439 0.419E-04 6416.1437 + 63 -552.025326 0.365E-03 0.257402 0.343E-02 0.004441 0.413E-04 6473.0642 + 65 -552.025230 0.363E-03 0.256589 0.339E-02 0.004429 0.413E-04 6494.0078 + 67 -552.025159 0.358E-03 0.255926 0.335E-02 0.004422 0.405E-04 6506.2961 + 68 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0.259842 0.298E-02 0.004460 0.356E-04 6922.8835 + 84 -552.025517 0.314E-03 0.259608 0.297E-02 0.004459 0.353E-04 6958.7706 + 86 -552.025512 0.311E-03 0.259516 0.294E-02 0.004459 0.350E-04 7013.5675 + 87 -552.025517 0.307E-03 0.259566 0.290E-02 0.004459 0.346E-04 7050.2491 + 89 -552.025480 0.302E-03 0.259221 0.286E-02 0.004455 0.338E-04 7084.2487 + 90 -552.025412 0.306E-03 0.258638 0.289E-02 0.004447 0.344E-04 7092.4557 + 91 -552.025433 0.304E-03 0.258811 0.286E-02 0.004450 0.342E-04 7131.8226 + 92 -552.025419 0.300E-03 0.258732 0.283E-02 0.004448 0.338E-04 7142.1199 + 93 -552.025434 0.297E-03 0.258904 0.281E-02 0.004449 0.334E-04 7180.8900 + 94 -552.025452 0.295E-03 0.259126 0.278E-02 0.004450 0.331E-04 7191.3707 + 95 -552.025422 0.293E-03 0.258801 0.277E-02 0.004447 0.329E-04 7205.5874 + 96 -552.025391 0.292E-03 0.258548 0.276E-02 0.004443 0.327E-04 7235.0718 + 97 -552.025358 0.291E-03 0.258189 0.275E-02 0.004440 0.326E-04 7262.0176 + 98 -552.025306 0.292E-03 0.257741 0.276E-02 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-552.025039 0.734E-04 0.255065 0.702E-03 0.004409 0.803E-05 15890.4372 + 1596 -552.025037 0.734E-04 0.255047 0.701E-03 0.004409 0.802E-05 15893.7366 + 1602 -552.025033 0.732E-04 0.255021 0.700E-03 0.004408 0.800E-05 15905.2943 + 1612 -552.025038 0.729E-04 0.255061 0.697E-03 0.004409 0.796E-05 15917.0328 + 1625 -552.025030 0.725E-04 0.254991 0.693E-03 0.004408 0.792E-05 15940.7815 + 1628 -552.025034 0.724E-04 0.255022 0.692E-03 0.004408 0.790E-05 15947.2889 + 1631 -552.025033 0.723E-04 0.255008 0.692E-03 0.004408 0.789E-05 15961.4106 + 1641 -552.025032 0.721E-04 0.255000 0.690E-03 0.004408 0.787E-05 15971.6820 + 1644 -552.025034 0.720E-04 0.255022 0.689E-03 0.004409 0.786E-05 15980.0248 + 1652 -552.025041 0.718E-04 0.255093 0.687E-03 0.004409 0.784E-05 15992.4023 + 1661 -552.025039 0.718E-04 0.255064 0.688E-03 0.004409 0.784E-05 16001.2535 + 1675 -552.025034 0.714E-04 0.255021 0.684E-03 0.004409 0.779E-05 16024.6388 + 1680 -552.025037 0.714E-04 0.255048 0.684E-03 0.004409 0.778E-05 16032.4081 + 1687 -552.025036 0.712E-04 0.255037 0.683E-03 0.004409 0.776E-05 16046.4250 + 1693 -552.025044 0.713E-04 0.255118 0.684E-03 0.004410 0.777E-05 16056.3280 + 1696 -552.025045 0.712E-04 0.255121 0.683E-03 0.004410 0.776E-05 16071.1259 + 1698 -552.025047 0.712E-04 0.255139 0.682E-03 0.004410 0.776E-05 16074.9788 + 1712 -552.025044 0.709E-04 0.255091 0.680E-03 0.004410 0.773E-05 16086.0218 + 1726 -552.025024 0.708E-04 0.254916 0.678E-03 0.004408 0.771E-05 16106.6721 + 1731 -552.025031 0.706E-04 0.254980 0.677E-03 0.004408 0.770E-05 16113.7168 + 1740 -552.025029 0.703E-04 0.254967 0.675E-03 0.004408 0.766E-05 16129.6898 + 1749 -552.025025 0.696E-04 0.254917 0.668E-03 0.004408 0.758E-05 16137.9089 + 1756 -552.025020 0.694E-04 0.254874 0.666E-03 0.004407 0.756E-05 16141.8561 + 1771 -552.025017 0.690E-04 0.254854 0.662E-03 0.004407 0.751E-05 16150.5597 + 1773 -552.025013 0.689E-04 0.254822 0.662E-03 0.004406 0.751E-05 16162.8800 + 1796 -552.025000 0.685E-04 0.254702 0.658E-03 0.004405 0.746E-05 16177.0099 + 1829 -552.024988 0.678E-04 0.254611 0.652E-03 0.004403 0.738E-05 16185.4902 + 1841 -552.024986 0.676E-04 0.254591 0.649E-03 0.004403 0.735E-05 16196.5087 + 1865 -552.024991 0.671E-04 0.254665 0.645E-03 0.004403 0.730E-05 16221.6459 + 1880 -552.024998 0.668E-04 0.254744 0.642E-03 0.004404 0.727E-05 16226.1705 + 1896 -552.024997 0.665E-04 0.254715 0.640E-03 0.004404 0.723E-05 16228.7915 + 1907 -552.025000 0.664E-04 0.254746 0.638E-03 0.004404 0.721E-05 16239.5740 + 1914 -552.024997 0.663E-04 0.254712 0.637E-03 0.004404 0.721E-05 16258.4989 + 1954 -552.025006 0.657E-04 0.254825 0.631E-03 0.004405 0.715E-05 16270.3417 + 1972 -552.025011 0.655E-04 0.254877 0.628E-03 0.004405 0.712E-05 16277.1571 + 1973 -552.025012 0.654E-04 0.254889 0.628E-03 0.004405 0.712E-05 16318.1411 + 2080 -552.025009 0.638E-04 0.254847 0.612E-03 0.004405 0.694E-05 16325.2796 + 2084 -552.025006 0.637E-04 0.254816 0.612E-03 0.004405 0.693E-05 16326.3904 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.405094416572374E-003 + ------- + +.. >>>>> [ RES MEM : 19.826180 GB ] [ VIRT MEM : 33.736694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167010.078316 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971482 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.826180 GB ] [ VIRT MEM : 33.736694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167010.560352 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971482 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9535727502614664 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.99218510 +# PT2 -0.03282228 0.00006337 +# rPT2 -0.03267833 0.00006310 +# +# E+PT2 -552.02500738 0.00006337 +# E+rPT2 -552.02486343 0.00006310 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.832629377524094E-003 + E = -551.992185099690 + Variance = 0.254825167024187 +/- 6.082303608879383E-004 + PT norm = 6.637088530803528E-002 +/- 5.195577372263914E-005 + PT2 = -3.282228076015848E-002 +/- 6.337362011991842E-005 + rPT2 = -3.267832963275034E-002 +/- 6.309567770236190E-005 + E+PT2 = -552.025007380450 +/- 6.337362011991842E-005 + E+rPT2 = -552.024863429322 +/- 6.309567770236190E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.66288299112 + Vee = 403.974466595279 + Vecp = 0.000000000000000E+000 + T = 551.995580647072 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0383 -552.04694883 + -0.0440 -552.04819382 + -0.0501 -552.04832096 + -0.0567 -552.04748193 + -0.0631 -552.04753794 + -0.0702 -552.04745666 + -0.0780 -552.04766941 + =========== =================== + +* Number of unique alpha determinants 1638713 +* Number of unique beta determinants 1638517 + +.. >>>>> [ RES MEM : 24.192810 GB ] [ VIRT MEM : 41.121887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168118.882524 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.35163999348879 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9921850997 0.002833 0.118E-02 + 1 -552.0005118432 0.002386 0.139E-03 + 2 -552.0007493531 0.002481 0.159E-04 + 3 -552.0007846352 0.002513 0.185E-05 + 4 -552.0007934018 0.002516 0.454E-06 + 5 -552.0007960764 0.002511 0.155E-06 + 6 -552.0007970169 0.002510 0.551E-07 + 7 -552.0007973260 0.002511 0.151E-07 + 8 -552.0007974103 0.002511 0.446E-08 + 9 -552.0007974348 0.002511 0.139E-08 + 10 -552.0007974423 0.002511 0.427E-09 + 11 -552.0007974447 0.002511 0.125E-09 + 12 -552.0007974453 0.002511 0.373E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 71.711845 GB ] [ VIRT MEM : 97.496902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177815.068767 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.899288 GB ] [ VIRT MEM : 40.778133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177819.157880 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -552.0007974453413 +* S^2 of state 1 0.2511100964059404E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.890110 GB ] [ VIRT MEM : 40.778133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178126.834515 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942839 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.852222 GB ] [ VIRT MEM : 35.504337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178140.803185 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942839 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -552.0007974453413 + +.. >>>>> [ RES MEM : 28.199570 GB ] [ VIRT MEM : 42.219017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178161.594933 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942839 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.199570 GB ] [ VIRT MEM : 42.219017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178162.544002 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942839 +* pt2_n_tasks_max 950 +* Number of tasks 42736556 +* Number of fragmented tasks 12713 +* Number of threads for PT2 128 +* Memory (Gb) 52.50130728457123 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.031009 0.177E-02 0.251299 0.192E-01 0.003825 0.168E-03 2756.3429 + 4 -552.030045 0.158E-02 0.241390 0.168E-01 0.003726 0.155E-03 3317.6362 + 5 -552.029784 0.123E-02 0.237323 0.134E-01 0.003715 0.118E-03 3838.3468 + 6 -552.029281 0.113E-02 0.231369 0.125E-01 0.003677 0.103E-03 4347.1327 + 7 -552.029363 0.946E-03 0.232359 0.105E-01 0.003681 0.867E-04 4725.2379 + 8 -552.029065 0.866E-03 0.229132 0.964E-02 0.003654 0.786E-04 5256.5852 + 9 -552.028716 0.841E-03 0.225628 0.920E-02 0.003619 0.776E-04 5770.9900 + 10 -552.028785 0.753E-03 0.225976 0.821E-02 0.003629 0.699E-04 5933.7130 + 11 -552.029035 0.726E-03 0.228492 0.784E-02 0.003653 0.677E-04 6028.4477 + 12 -552.028765 0.716E-03 0.225638 0.771E-02 0.003627 0.670E-04 6350.1134 + 13 -552.028477 0.721E-03 0.222800 0.765E-02 0.003596 0.692E-04 6456.5955 + 14 -552.028438 0.667E-03 0.222600 0.708E-02 0.003589 0.644E-04 6771.6033 + 15 -552.028376 0.623E-03 0.222033 0.660E-02 0.003583 0.602E-04 6972.9846 + 17 -552.028954 0.685E-03 0.227302 0.688E-02 0.003649 0.708E-04 7080.4042 + 18 -552.029067 0.655E-03 0.228155 0.654E-02 0.003663 0.682E-04 7277.3250 + 19 -552.029093 0.620E-03 0.228272 0.618E-02 0.003668 0.646E-04 7680.2490 + 20 -552.029340 0.639E-03 0.230534 0.629E-02 0.003697 0.679E-04 8057.2295 + 21 -552.029539 0.641E-03 0.232051 0.618E-02 0.003721 0.693E-04 8105.9179 + 22 -552.029337 0.644E-03 0.229943 0.627E-02 0.003702 0.688E-04 8237.7773 + 23 -552.029332 0.615E-03 0.229710 0.599E-02 0.003705 0.658E-04 8295.1839 + 24 -552.029334 0.588E-03 0.229675 0.573E-02 0.003705 0.629E-04 8521.3293 + 25 -552.029236 0.572E-03 0.228671 0.559E-02 0.003695 0.611E-04 8574.9297 + 26 -552.029260 0.550E-03 0.229008 0.538E-02 0.003697 0.587E-04 8659.7657 + 27 -552.029141 0.543E-03 0.228077 0.526E-02 0.003682 0.587E-04 9018.0371 + 28 -552.028989 0.544E-03 0.226604 0.526E-02 0.003666 0.586E-04 9301.9591 + 29 -552.028961 0.525E-03 0.226571 0.507E-02 0.003661 0.568E-04 9606.4836 + 30 -552.028950 0.507E-03 0.226404 0.490E-02 0.003661 0.548E-04 9858.6859 + 31 -552.028967 0.491E-03 0.226698 0.475E-02 0.003661 0.530E-04 9943.1694 + 32 -552.028997 0.476E-03 0.226680 0.460E-02 0.003667 0.517E-04 10196.4297 + 33 -552.028965 0.462E-03 0.226194 0.449E-02 0.003666 0.500E-04 10306.6182 + 34 -552.029000 0.450E-03 0.226697 0.438E-02 0.003667 0.486E-04 10609.0721 + 35 -552.028939 0.441E-03 0.226199 0.428E-02 0.003660 0.478E-04 10672.7019 + 36 -552.028827 0.443E-03 0.225093 0.430E-02 0.003648 0.478E-04 10790.8658 + 37 -552.028843 0.431E-03 0.225260 0.419E-02 0.003650 0.465E-04 10842.3754 + 38 -552.028914 0.426E-03 0.225696 0.410E-02 0.003661 0.466E-04 10918.0235 + 39 -552.028880 0.416E-03 0.225239 0.402E-02 0.003659 0.454E-04 11065.4397 + 40 -552.028784 0.417E-03 0.224293 0.403E-02 0.003649 0.453E-04 11120.5233 + 41 -552.028732 0.409E-03 0.223780 0.397E-02 0.003644 0.444E-04 11267.0116 + 42 -552.028637 0.411E-03 0.222929 0.396E-02 0.003633 0.446E-04 11441.4050 + 43 -552.028589 0.403E-03 0.222431 0.390E-02 0.003628 0.439E-04 11678.7518 + 44 -552.028556 0.396E-03 0.222078 0.382E-02 0.003625 0.430E-04 11735.0791 + 45 -552.028547 0.387E-03 0.222028 0.374E-02 0.003624 0.420E-04 11879.4214 + 46 -552.028642 0.390E-03 0.222875 0.376E-02 0.003634 0.424E-04 11901.4920 + 47 -552.028547 0.394E-03 0.221924 0.380E-02 0.003625 0.425E-04 12085.2464 + 48 -552.028532 0.386E-03 0.221777 0.372E-02 0.003624 0.416E-04 12152.7798 + 49 -552.028622 0.388E-03 0.222484 0.371E-02 0.003635 0.425E-04 12296.4208 + 50 -552.028664 0.382E-03 0.222846 0.365E-02 0.003640 0.419E-04 12381.0413 + 51 -552.028597 0.381E-03 0.222211 0.363E-02 0.003633 0.418E-04 12427.4657 + 52 -552.028633 0.375E-03 0.222503 0.357E-02 0.003637 0.412E-04 12547.3045 + 53 -552.028613 0.368E-03 0.222385 0.351E-02 0.003634 0.405E-04 12604.7251 + 54 -552.028640 0.362E-03 0.222645 0.345E-02 0.003637 0.398E-04 12678.4447 + 55 -552.028688 0.359E-03 0.223081 0.342E-02 0.003642 0.394E-04 12747.1599 + 56 -552.028712 0.353E-03 0.223326 0.337E-02 0.003644 0.387E-04 12811.1117 + 57 -552.028733 0.347E-03 0.223595 0.332E-02 0.003645 0.380E-04 12824.8389 + 58 -552.028680 0.345E-03 0.223071 0.330E-02 0.003640 0.377E-04 12919.3694 + 59 -552.028744 0.345E-03 0.223741 0.331E-02 0.003646 0.376E-04 12920.5001 + 60 -552.028754 0.340E-03 0.223752 0.326E-02 0.003648 0.370E-04 13016.2470 + 61 -552.028723 0.336E-03 0.223534 0.321E-02 0.003645 0.366E-04 13079.3558 + 62 -552.028728 0.330E-03 0.223576 0.316E-02 0.003645 0.360E-04 13120.4073 + 63 -552.028730 0.325E-03 0.223546 0.311E-02 0.003646 0.354E-04 13243.5995 + 64 -552.028645 0.331E-03 0.222840 0.314E-02 0.003635 0.364E-04 13287.8375 + 65 -552.028656 0.326E-03 0.223070 0.310E-02 0.003635 0.359E-04 13321.2568 + 67 -552.028657 0.319E-03 0.222936 0.303E-02 0.003637 0.353E-04 13342.8784 + 68 -552.028644 0.315E-03 0.222790 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-552.028677 0.613E-04 0.223607 0.591E-03 0.003633 0.664E-05 34836.4987 + 2540 -552.028684 0.613E-04 0.223670 0.591E-03 0.003634 0.664E-05 34860.4433 + 2568 -552.028679 0.610E-04 0.223610 0.588E-03 0.003633 0.661E-05 34883.9391 + 2591 -552.028679 0.605E-04 0.223617 0.584E-03 0.003633 0.656E-05 34900.2988 + 2621 -552.028678 0.601E-04 0.223617 0.580E-03 0.003633 0.651E-05 34957.6280 + 2644 -552.028682 0.598E-04 0.223665 0.577E-03 0.003633 0.648E-05 34977.7020 + 2674 -552.028688 0.593E-04 0.223729 0.572E-03 0.003634 0.643E-05 35009.5768 + 2683 -552.028685 0.593E-04 0.223709 0.572E-03 0.003633 0.642E-05 35013.7647 + 2695 -552.028691 0.592E-04 0.223749 0.571E-03 0.003634 0.641E-05 35026.8365 + 2716 -552.028693 0.588E-04 0.223773 0.568E-03 0.003634 0.637E-05 35051.8603 + 2730 -552.028685 0.586E-04 0.223698 0.566E-03 0.003634 0.635E-05 35064.8674 + 2779 -552.028687 0.579E-04 0.223703 0.559E-03 0.003634 0.627E-05 35127.2074 + 2789 -552.028687 0.579E-04 0.223697 0.558E-03 0.003634 0.627E-05 35134.7542 + 2793 -552.028685 0.578E-04 0.223688 0.558E-03 0.003634 0.627E-05 35144.9993 + 2825 -552.028681 0.574E-04 0.223629 0.554E-03 0.003633 0.622E-05 35166.0443 + 2826 -552.028681 0.574E-04 0.223626 0.554E-03 0.003633 0.622E-05 35168.2157 + 2830 -552.028680 0.574E-04 0.223618 0.553E-03 0.003633 0.622E-05 35177.9091 + 2838 -552.028684 0.573E-04 0.223663 0.553E-03 0.003634 0.621E-05 35183.0587 + 2842 -552.028686 0.573E-04 0.223680 0.552E-03 0.003634 0.620E-05 35187.0225 + 2863 -552.028692 0.570E-04 0.223730 0.550E-03 0.003635 0.617E-05 35221.1538 + 2873 -552.028697 0.571E-04 0.223769 0.551E-03 0.003635 0.619E-05 35229.7417 + 2923 -552.028689 0.566E-04 0.223681 0.546E-03 0.003635 0.614E-05 35242.6652 + 2928 -552.028688 0.566E-04 0.223677 0.546E-03 0.003634 0.613E-05 35299.0016 + 2935 -552.028689 0.566E-04 0.223680 0.545E-03 0.003634 0.613E-05 35323.3716 + 2962 -552.028692 0.563E-04 0.223698 0.542E-03 0.003635 0.610E-05 35329.7925 + 2972 -552.028695 0.562E-04 0.223735 0.541E-03 0.003635 0.609E-05 35359.3844 + 3010 -552.028692 0.558E-04 0.223703 0.538E-03 0.003635 0.604E-05 35386.4680 + 3011 -552.028695 0.558E-04 0.223725 0.538E-03 0.003635 0.605E-05 35475.6387 + 3138 -552.028683 0.541E-04 0.223631 0.522E-03 0.003634 0.586E-05 35483.6050 + 3140 -552.028684 0.541E-04 0.223638 0.522E-03 0.003634 0.585E-05 35485.0569 + 3153 -552.028693 0.541E-04 0.223728 0.522E-03 0.003635 0.586E-05 35486.5722 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.634819870601801E-003 + ------- + +.. >>>>> [ RES MEM : 31.262676 GB ] [ VIRT MEM : 47.458267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213923.434448 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942839 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.262676 GB ] [ VIRT MEM : 47.458267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213924.374305 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942839 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9607212948295167 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -552.00079745 +# PT2 -0.02789417 0.00005411 +# rPT2 -0.02779315 0.00005392 +# +# E+PT2 -552.02869161 0.00005411 +# E+rPT2 -552.02859059 0.00005392 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.511100964059404E-003 + E = -552.000797445341 + Variance = 0.223707844149919 +/- 5.221514925955391E-004 + PT norm = 6.028946732723553E-002 +/- 4.855882583244440E-005 + PT2 = -2.789416921000899E-002 +/- 5.411441178505810E-005 + rPT2 = -2.779314613018844E-002 +/- 5.391842801153018E-005 + E+PT2 = -552.028691614551 +/- 5.411441178505810E-005 + E+rPT2 = -552.028590591471 +/- 5.391842801153018E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.66409980698 + Vee = 403.952604095273 + Vecp = 0.000000000000000E+000 + T = 552.010047617287 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0327 -552.04979544 + -0.0383 -552.04839197 + -0.0440 -552.04858695 + -0.0501 -552.04855235 + -0.0567 -552.04792306 + -0.0631 -552.04787227 + -0.0702 -552.04775078 + =========== =================== + +* Number of unique alpha determinants 2881047 +* Number of unique beta determinants 2880489 + +.. >>>>> [ RES MEM : 45.994518 GB ] [ VIRT MEM : 67.066101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218585.073159 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.6225692033768 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -552.0007974451 0.002511 0.102E-02 + 1 -552.0081684374 0.002040 0.111E-03 + 2 -552.0083871448 0.002122 0.146E-04 + 3 -552.0084188928 0.002146 0.207E-05 diff --git a/output/thiophene.nofci.out b/output/thiophene.nofci.out new file mode 100644 index 0000000..4b1b306 --- /dev/null +++ b/output/thiophene.nofci.out @@ -0,0 +1,6411 @@ +Master : irene5314 +Slaves : irene5320,irene5331,irene5325,irene5323,irene5330,irene5315,irene5317,irene5327,irene5326 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform thiophene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 09:55:04 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : thiophene + + +Task server running : tcp://10.131.9.55:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000274 s ] [ CPU TIME: 0.023130 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016365 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036384 s ] [ CPU TIME: 0.231684 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040047 s ] [ CPU TIME: 0.696298 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041769 s ] [ CPU TIME: 0.915721 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016563 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042930 s ] [ CPU TIME: 1.063606 s ] <<<<< .. + + AO map initialized : 12253725 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046437 s ] [ CPU TIME: 1.505044 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047124 s ] [ CPU TIME: 1.593540 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016777 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047848 s ] [ CPU TIME: 1.684551 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052313 s ] [ CPU TIME: 2.199537 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016941 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.201535 s ] [ CPU TIME: 21.128065 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.376237 s ] [ CPU TIME: 43.260455 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.377569 s ] [ CPU TIME: 43.431569 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017166 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.546383 s ] [ CPU TIME: 64.863939 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.651397 s ] [ CPU TIME: 73.917377 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.653927 s ] [ CPU TIME: 74.244196 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019901 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.012053 s ] [ CPU TIME: 119.723642 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019913 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.019977 s ] [ CPU TIME: 120.731855 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.032479 s ] [ CPU TIME: 122.320194 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.234796 -0.052169 +C 6.000000 0.000000 -1.234796 -0.052169 +C 6.000000 0.000000 0.711065 -1.313935 +C 6.000000 0.000000 -0.711065 -1.313935 +S 16.000000 0.000000 0.000000 1.149641 +H 1.000000 0.000000 2.270319 0.235893 +H 1.000000 0.000000 -2.270319 0.235893 +H 1.000000 0.000000 1.316382 -2.205444 +H 1.000000 0.000000 -1.316382 -2.205444 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0748 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 75.8041572570801 MB + Number of AO integrals : 6444674 + cpu time : 535.881303000000 s + wall time : 4.35723590850830 s ( x 122.986525001686 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117081 GB ] [ VIRT MEM : 8.907970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.402637 s ] [ CPU TIME: 537.286691 s ] <<<<< .. + + Read mo_coef + Buffers : 28.68890 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.735226 GB ] [ VIRT MEM : 11.565971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.698395 s ] [ CPU TIME: 553.701725 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.735226 GB ] [ VIRT MEM : 11.565971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.699189 s ] [ CPU TIME: 553.804433 s ] <<<<< .. + + 18.18182 % in 2.27328300476074 s 92.9547080993652 MB + Molecular integrals provided: + Size of MO map 93.9313468933105 MB + Number of MO integrals: 5238445 + cpu time : 263.072277000000 s + wall time : 2.86385107040405 s ( x 91.8596220727651 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.270244 s ] [ CPU TIME: 800.833674 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.271842 s ] [ CPU TIME: 801.039530 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.277198 s ] [ CPU TIME: 801.718576 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.490726 GB ] [ VIRT MEM : 9.375507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.281175 s ] [ CPU TIME: 802.223411 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.493656 GB ] [ VIRT MEM : 9.378494 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.284963 s ] [ CPU TIME: 802.711325 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.494400 GB ] [ VIRT MEM : 9.382404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.293598 s ] [ CPU TIME: 803.809158 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.494400 GB ] [ VIRT MEM : 9.382404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.294359 s ] [ CPU TIME: 803.905443 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.450288 s ] [ CPU TIME: 823.851792 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.452665 s ] [ CPU TIME: 824.157430 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.191319 GB ] [ VIRT MEM : 11.504177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.454683 s ] [ CPU TIME: 824.414884 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.480511 s ] [ CPU TIME: 827.706306 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.505001 s ] [ CPU TIME: 830.842001 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.198689 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.509096 s ] [ CPU TIME: 831.361394 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.198841 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.536151 s ] [ CPU TIME: 834.823031 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.540132 s ] [ CPU TIME: 835.329500 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.540427 s ] [ CPU TIME: 835.367167 s ] <<<<< .. + +* Nuclear repulsion energy 202.7006506490766 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.198997 GB ] [ VIRT MEM : 11.564285 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.544482 s ] [ CPU TIME: 835.882540 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.204609 GB ] [ VIRT MEM : 11.567272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.554006 s ] [ CPU TIME: 837.094982 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.567406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.876120 s ] [ CPU TIME: 877.992336 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.877076 s ] [ CPU TIME: 878.114402 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.877791 s ] [ CPU TIME: 878.205445 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.878607 s ] [ CPU TIME: 878.309883 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.879498 s ] [ CPU TIME: 878.422658 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.880347 s ] [ CPU TIME: 878.531671 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.881085 s ] [ CPU TIME: 878.626271 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.881891 s ] [ CPU TIME: 878.728590 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.882805 s ] [ CPU TIME: 878.844603 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.205231 GB ] [ VIRT MEM : 11.570393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.883565 s ] [ CPU TIME: 878.940331 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.245819 GB ] [ VIRT MEM : 11.629044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.895789 s ] [ CPU TIME: 880.425286 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.246048 GB ] [ VIRT MEM : 11.629044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.896272 s ] [ CPU TIME: 880.484660 s ] <<<<< .. + +* Energy of state 1 -551.3185775248944 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.811236 s ] [ CPU TIME: 933.153597 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.812241 s ] [ CPU TIME: 933.282009 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.813067 s ] [ CPU TIME: 933.390457 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.813882 s ] [ CPU TIME: 933.494061 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.246338 GB ] [ VIRT MEM : 11.629230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.814577 s ] [ CPU TIME: 933.582216 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246513 GB ] [ VIRT MEM : 11.632313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.815527 s ] [ CPU TIME: 933.703444 s ] <<<<< .. + +* Number of core MOs 9 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3185775248944 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 +Starting slaves + Active MOs: + 10 11 12 13 14 15 + 16 17 18 19 20 21 + 22 23 24 25 26 27 + 28 29 30 31 32 33 + 34 35 36 37 38 39 + 40 41 42 43 44 45 + 46 47 48 49 50 51 + 52 53 54 55 56 57 + 58 59 60 61 62 63 + 64 65 66 67 68 69 + 70 71 72 73 74 75 + 76 77 78 79 80 81 + 82 83 84 85 86 87 + 88 89 90 91 92 93 + 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.252514 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.120982 s ] [ CPU TIME: 959.721145 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.226308 s ] [ CPU TIME: 959.825806 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.227166 s ] [ CPU TIME: 959.826072 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.227901 s ] [ CPU TIME: 959.826323 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.252617 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.228601 s ] [ CPU TIME: 959.826565 s ] <<<<< .. + + Overlap of perturbed states: + 0.534788791632401 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4086379749159266E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.31857752 +# PT2 -0.91448938 0.00000000 +# rPT2 -0.59584054 0.00000000 +# +# E+PT2 -552.23306691 0.00000000 +# E+rPT2 -551.91441806 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.318577524894 + Variance = 1.94486269915673 +/- 0.000000000000000E+000 + PT norm = 0.731292548596251 +/- 0.000000000000000E+000 + PT2 = -0.914489380714689 +/- 0.000000000000000E+000 + rPT2 = -0.595840538907011 +/- 0.000000000000000E+000 + E+PT2 = -552.233066905609 +/- 0.000000000000000E+000 + E+rPT2 = -551.914418063801 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.252949 GB ] [ VIRT MEM : 11.635807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.435743 s ] [ CPU TIME: 960.072446 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 = 202.700650649077 + Ven = -1710.46343271425 + Vee = 405.004281297860 + Vecp = 0.000000000000000E+000 + T = 551.439923242415 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.262974 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.632696 s ] [ CPU TIME: 984.984903 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.636634 s ] [ CPU TIME: 985.480674 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.639852 s ] [ CPU TIME: 985.882301 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.262978 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.754507 s ] [ CPU TIME: 1000.421332 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.264332 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.759496 s ] [ CPU TIME: 1001.058179 s ] <<<<< .. + +* Energy of state 1 -551.3428990511997 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.264393 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.341097 s ] [ CPU TIME: 1057.887776 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.264393 GB ] [ VIRT MEM : 11.667088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.341532 s ] [ CPU TIME: 1057.945444 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3428990511997 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.460830398929495 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3603970152152872E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.34289905 +# PT2 -0.85556801 0.00000000 +# rPT2 -0.58567238 0.00000000 +# +# E+PT2 -552.19846706 0.00000000 +# E+rPT2 -551.92857143 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.342899051200 + Variance = 1.90462843142094 +/- 0.000000000000000E+000 + PT norm = 0.678844900496053 +/- 0.000000000000000E+000 + PT2 = -0.855568011644623 +/- 0.000000000000000E+000 + rPT2 = -0.585672376664388 +/- 0.000000000000000E+000 + E+PT2 = -552.198467062844 +/- 0.000000000000000E+000 + E+rPT2 = -551.928571427864 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.53454994866 + Vee = 405.003990965078 + Vecp = 0.000000000000000E+000 + T = 551.487009283301 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5958 -552.74378603 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.278225 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.750855 s ] [ CPU TIME: 1104.509334 s ] <<<<< .. + +* Energy of state 1 -551.3653467655296 +* S^2 of state 1 0.3871693148674202E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.278309 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.825279 s ] [ CPU TIME: 1226.241833 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 8 +* Number of unique alpha determinants 8 + +.. >>>>> [ RES MEM : 1.278309 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.825673 s ] [ CPU TIME: 1226.294780 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3653467655296 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.396790692187805 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7211540033519567E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.36534677 +# PT2 -0.79695770 0.00000000 +# rPT2 -0.57056344 0.00000000 +# +# E+PT2 -552.16230447 0.00000000 +# E+rPT2 -551.93591020 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.871693148674202E-002 + E = -551.365346765530 + Variance = 1.85630041680487 +/- 0.000000000000000E+000 + PT norm = 0.629913241794301 +/- 0.000000000000000E+000 + PT2 = -0.796957699559809 +/- 0.000000000000000E+000 + rPT2 = -0.570563438042050 +/- 0.000000000000000E+000 + E+PT2 = -552.162304465089 +/- 0.000000000000000E+000 + E+rPT2 = -551.935910203572 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.59269025081 + Vee = 404.991596049048 + Vecp = 0.000000000000000E+000 + T = 551.535096787158 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5857 -552.21304662 + -0.5958 -552.40649989 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.279037 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.945019 s ] [ CPU TIME: 1343.775733 s ] <<<<< .. + +* Energy of state 1 -551.3812076909359 +* S^2 of state 1 0.5554305924962100E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.279110 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.743534 s ] [ CPU TIME: 1477.350373 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + +.. >>>>> [ RES MEM : 1.279110 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.744189 s ] [ CPU TIME: 1477.412360 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3812076909359 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.362445851656545 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9740343756034220E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.38120769 +# PT2 -0.76010391 0.00000000 +# rPT2 -0.55789660 0.00000000 +# +# E+PT2 -552.14131160 0.00000000 +# E+rPT2 -551.93910429 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 5.554305924962100E-002 + E = -551.381207690936 + Variance = 1.82166625161406 +/- 0.000000000000000E+000 + PT norm = 0.602034759508573 +/- 0.000000000000000E+000 + PT2 = -0.760103909234966 +/- 0.000000000000000E+000 + rPT2 = -0.557896600669146 +/- 0.000000000000000E+000 + E+PT2 = -552.141311600171 +/- 0.000000000000000E+000 + E+rPT2 = -551.939104291605 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.61105294550 + Vee = 404.973786182494 + Vecp = 0.000000000000000E+000 + T = 551.555408422993 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5706 -552.07978431 + -0.5857 -552.15313640 + -0.5958 -552.28677709 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.280872 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.811400 s ] [ CPU TIME: 1646.427650 s ] <<<<< .. + +* Energy of state 1 -551.3998546015214 +* S^2 of state 1 0.2582553329921789E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.281425 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.439776 s ] [ CPU TIME: 1777.113915 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 19 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.281517 GB ] [ VIRT MEM : 11.684982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.440550 s ] [ CPU TIME: 1777.190811 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3998546015214 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.330698474891411 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1263901690412504 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.39985460 +# PT2 -0.72526621 0.00000000 +# rPT2 -0.54502671 0.00000000 +# +# E+PT2 -552.12512081 0.00000000 +# E+rPT2 -551.94488131 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 2.582553329921789E-002 + E = -551.399854601521 + Variance = 1.78833390246748 +/- 0.000000000000000E+000 + PT norm = 0.575063887660677 +/- 0.000000000000000E+000 + PT2 = -0.725266210177404 +/- 0.000000000000000E+000 + rPT2 = -0.545026708801623 +/- 0.000000000000000E+000 + E+PT2 = -552.125120811699 +/- 0.000000000000000E+000 + E+rPT2 = -551.944881310323 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.61399403831 + Vee = 404.947589994259 + Vecp = 0.000000000000000E+000 + T = 551.565898793457 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5579 -552.18953212 + -0.5706 -552.13607715 + -0.5857 -552.15653639 + -0.5958 -552.24426641 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.284058 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.424798 s ] [ CPU TIME: 1922.049417 s ] <<<<< .. + +* Energy of state 1 -551.4216498141903 +* S^2 of state 1 0.1653122410569917E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.284065 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.456099 s ] [ CPU TIME: 2070.698567 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 40 +* Number of unique alpha determinants 40 + +.. >>>>> [ RES MEM : 1.284065 GB ] [ VIRT MEM : 11.843227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.456765 s ] [ CPU TIME: 2070.767150 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4216498141903 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.301357462804217 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1602561847018125 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.42164981 +# PT2 -0.68632693 0.00000000 +# rPT2 -0.52739309 0.00000000 +# +# E+PT2 -552.10797675 0.00000000 +# E+rPT2 -551.94904291 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.653122410569917E-002 + E = -551.421649814190 + Variance = 1.74053611307102 +/- 0.000000000000000E+000 + PT norm = 0.548960347205713 +/- 0.000000000000000E+000 + PT2 = -0.686326934635624 +/- 0.000000000000000E+000 + rPT2 = -0.527393090870436 +/- 0.000000000000000E+000 + E+PT2 = -552.107976748826 +/- 0.000000000000000E+000 + E+rPT2 = -551.949042905061 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.63073386852 + Vee = 404.920799640894 + Vecp = 0.000000000000000E+000 + T = 551.587633764356 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5450 -552.07350950 + -0.5579 -552.11849140 + -0.5706 -552.11570937 + -0.5857 -552.13460221 + -0.5958 -552.19698348 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.286766 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.773228 s ] [ CPU TIME: 2241.885389 s ] <<<<< .. + +* Energy of state 1 -551.4468894029352 +* S^2 of state 1 0.2639827983024664E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.286808 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.786647 s ] [ CPU TIME: 2413.025561 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 71 +* Number of unique alpha determinants 72 + +.. >>>>> [ RES MEM : 1.286808 GB ] [ VIRT MEM : 12.021114 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.787379 s ] [ CPU TIME: 2413.102524 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4468894029352 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.273646660069266 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1990445119834679 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.44688940 +# PT2 -0.64519036 0.00000000 +# rPT2 -0.50656935 0.00000000 +# +# E+PT2 -552.09207976 0.00000000 +# E+rPT2 -551.95345875 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.639827983024664E-002 + E = -551.446889402935 + Variance = 1.68543607156216 +/- 0.000000000000000E+000 + PT norm = 0.523112473631881 +/- 0.000000000000000E+000 + PT2 = -0.645190358194780 +/- 0.000000000000000E+000 + rPT2 = -0.506569348016578 +/- 0.000000000000000E+000 + E+PT2 = -552.092079761130 +/- 0.000000000000000E+000 + E+rPT2 = -551.953458750952 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.61629321318 + Vee = 404.875316043108 + Vecp = 0.000000000000000E+000 + T = 551.593437118062 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5274 -552.06088095 + -0.5450 -552.06634637 + -0.5579 -552.09103003 + -0.5706 -552.09634410 + -0.5857 -552.11279281 + -0.5958 -552.15809971 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.292812 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.843763 s ] [ CPU TIME: 2573.279574 s ] <<<<< .. + +* Energy of state 1 -551.4792178681392 +* S^2 of state 1 0.3440211329540707E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.293041 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.476073 s ] [ CPU TIME: 2632.914412 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 121 +* Number of unique alpha determinants 121 + +.. >>>>> [ RES MEM : 1.293041 GB ] [ VIRT MEM : 12.234581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.476699 s ] [ CPU TIME: 2632.996627 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4792178681392 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.241317517427158 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2482002391545869 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.47921787 +# PT2 -0.59488317 0.00000000 +# rPT2 -0.47923530 0.00000000 +# +# E+PT2 -552.07410104 0.00000000 +# E+rPT2 -551.95845317 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.440211329540707E-002 + E = -551.479217868139 + Variance = 1.61511458960724 +/- 0.000000000000000E+000 + PT norm = 0.491240793732725 +/- 0.000000000000000E+000 + PT2 = -0.594883173420782 +/- 0.000000000000000E+000 + rPT2 = -0.479235300452199 +/- 0.000000000000000E+000 + E+PT2 = -552.074101041560 +/- 0.000000000000000E+000 + E+rPT2 = -551.958453168591 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.60125491380 + Vee = 404.818752600667 + Vecp = 0.000000000000000E+000 + T = 551.602633795915 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5066 -552.04601800 + -0.5274 -552.05188827 + -0.5450 -552.05726639 + -0.5579 -552.07256215 + -0.5706 -552.07913002 + -0.5857 -552.09252409 + -0.5958 -552.12515757 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.120898 s ] [ CPU TIME: 2904.422611 s ] <<<<< .. + +* Energy of state 1 -551.5196280713417 +* S^2 of state 1 0.3313804247813745E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.311615 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.687787 s ] [ CPU TIME: 3073.890005 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 195 +* Number of unique alpha determinants 195 + +.. >>>>> [ RES MEM : 1.311863 GB ] [ VIRT MEM : 12.768036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.688699 s ] [ CPU TIME: 3074.008028 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5196280713417 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.207637507226927 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3083921190998171 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.51962807 +# PT2 -0.53793343 0.00000000 +# rPT2 -0.44544280 0.00000000 +# +# E+PT2 -552.05756150 0.00000000 +# E+rPT2 -551.96507087 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.313804247813745E-002 + E = -551.519628071342 + Variance = 1.52714751992266 +/- 0.000000000000000E+000 + PT norm = 0.455672587750159 +/- 0.000000000000000E+000 + PT2 = -0.537933426690923 +/- 0.000000000000000E+000 + rPT2 = -0.445442795103448 +/- 0.000000000000000E+000 + E+PT2 = -552.057561498033 +/- 0.000000000000000E+000 + E+rPT2 = -551.965070866445 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.58318771715 + Vee = 404.745857967575 + Vecp = 0.000000000000000E+000 + T = 551.617051029157 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4792 -552.05230340 + -0.5066 -552.04973343 + -0.5274 -552.05151054 + -0.5450 -552.05447906 + -0.5579 -552.06372670 + -0.5706 -552.06895825 + -0.5857 -552.07880554 + =========== =================== + +* Number of unique alpha determinants 337 +* Number of unique beta determinants 337 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.462448 s ] [ CPU TIME: 3288.219588 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.464232 s ] [ CPU TIME: 3288.447638 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.464974 s ] [ CPU TIME: 3288.546113 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.465685 s ] [ CPU TIME: 3288.635652 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.466934 s ] [ CPU TIME: 3288.794286 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.312637 GB ] [ VIRT MEM : 12.768044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.467212 s ] [ CPU TIME: 3288.828479 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3705359995365143E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.5196280713 0.033138 0.243E-01 + 1 -551.5676149061 0.038490 0.155E-03 + 2 -551.5678790524 0.038818 0.246E-05 + 3 -551.5678827882 0.038784 0.368E-07 + 4 -551.5678828471 0.038777 0.503E-09 + 5 -551.5678828479 0.038777 0.786E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.313744 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.480851 s ] [ CPU TIME: 3290.572636 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.313744 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.481105 s ] [ CPU TIME: 3290.607152 s ] <<<<< .. + +* Energy of state 1 -551.5678828478989 +* S^2 of state 1 0.3877705731261407E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.313938 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.539302 s ] [ CPU TIME: 3397.755456 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.313938 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.544121 s ] [ CPU TIME: 3398.371007 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5678828478989 + +.. >>>>> [ RES MEM : 1.314026 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.546121 s ] [ CPU TIME: 3398.627098 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 68 + +.. >>>>> [ RES MEM : 1.314026 GB ] [ VIRT MEM : 12.769100 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.550613 s ] [ CPU TIME: 3399.199675 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3304867297410965E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.041713 0.223E-03 1.421999 0.798E-03 0.172146 0.779E-04 1.0408 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.172106255689726 + ------- + +.. >>>>> [ RES MEM : 1.330784 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.835910 s ] [ CPU TIME: 3560.898305 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.330784 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.840783 s ] [ CPU TIME: 3561.527270 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3792537965155486 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.56788285 +# PT2 -0.47362840 0.00016972 +# rPT2 -0.40408316 0.00014480 +# +# E+PT2 -552.04151125 0.00016972 +# E+rPT2 -551.97196601 0.00014480 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.877705731261407E-002 + E = -551.567882847899 + Variance = 1.42097540586836 +/- 6.511823577434804E-004 + PT norm = 0.414856909897529 +/- 6.403797004881409E-005 + PT2 = -0.473628397715337 +/- 1.697219931742369E-004 + rPT2 = -0.404083158345256 +/- 1.448008594360449E-004 + E+PT2 = -552.041511245614 +/- 1.697219931742369E-004 + E+rPT2 = -551.971966006244 +/- 1.448008594360449E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.56777834479 + Vee = 404.662959518003 + Vecp = 0.000000000000000E+000 + T = 551.636285329812 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4454 -552.03933144 + -0.4792 -552.04458974 + -0.5066 -552.04560177 + -0.5274 -552.04743910 + -0.5450 -552.04982983 + -0.5579 -552.05598379 + -0.5706 -552.06010008 + =========== =================== + +* Number of unique alpha determinants 559 +* Number of unique beta determinants 560 + +.. >>>>> [ RES MEM : 1.333454 GB ] [ VIRT MEM : 12.800381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.814610 s ] [ CPU TIME: 3639.836570 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6668779999017715E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.5678828479 0.038777 0.251E-01 + 1 -551.6213468019 0.042133 0.438E-03 + 2 -551.6218376419 0.041618 0.559E-05 + 3 -551.6218471767 0.041513 0.855E-07 + 4 -551.6218473172 0.041497 0.139E-08 + 5 -551.6218473196 0.041497 0.328E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.335461 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.832594 s ] [ CPU TIME: 3642.137383 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.335461 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.832835 s ] [ CPU TIME: 3642.169959 s ] <<<<< .. + +* Energy of state 1 -551.6218473196323 +* S^2 of state 1 0.4149688186997224E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.335861 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.347744 s ] [ CPU TIME: 3706.952289 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.335861 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.351231 s ] [ CPU TIME: 3707.397047 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.6218473196323 + +.. >>>>> [ RES MEM : 1.335922 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.356028 s ] [ CPU TIME: 3708.012982 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 86 + +.. >>>>> [ RES MEM : 1.335922 GB ] [ VIRT MEM : 12.801605 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.358570 s ] [ CPU TIME: 3708.337342 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5760284215211868E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.028905 0.166E-03 1.299454 0.223E-02 0.138395 0.213E-03 1.7394 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.138452175901204 + ------- + +.. >>>>> [ RES MEM : 1.387352 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.441803 s ] [ CPU TIME: 3966.725617 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.387352 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.444811 s ] [ CPU TIME: 3967.115232 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4568228216939837 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.62184732 +# PT2 -0.40724066 0.00019935 +# rPT2 -0.35771433 0.00017511 +# +# E+PT2 -552.02908798 0.00019935 +# E+rPT2 -551.97956165 0.00017511 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.149688186997224E-002 + E = -551.621847319632 + Variance = 1.30015913966884 +/- 8.841869437383737E-004 + PT norm = 0.372091622992516 +/- 7.112506986877783E-005 + PT2 = -0.407240656663591 +/- 1.993539257787364E-004 + rPT2 = -0.357714329406255 +/- 1.751096181277240E-004 + E+PT2 = -552.029087976296 +/- 1.993539257787364E-004 + E+rPT2 = -551.979561649038 +/- 1.751096181277240E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.55917917910 + Vee = 404.577230840267 + Vecp = 0.000000000000000E+000 + T = 551.659450370123 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4041 -552.03815856 + -0.4454 -552.03865815 + -0.4792 -552.04150141 + -0.5066 -552.04274710 + -0.5274 -552.04430009 + -0.5450 -552.04617973 + -0.5579 -552.05044289 + =========== =================== + +* Number of unique alpha determinants 970 +* Number of unique beta determinants 970 + +.. >>>>> [ RES MEM : 1.393456 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.036824 s ] [ CPU TIME: 4097.624545 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1240665838122368E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.6218473196 0.041497 0.250E-01 + 1 -551.6795369592 0.038232 0.272E-03 + 2 -551.6800034819 0.038331 0.481E-05 + 3 -551.6800125042 0.038307 0.108E-06 + 4 -551.6800127034 0.038287 0.255E-08 + 5 -551.6800127084 0.038287 0.596E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.397568 GB ] [ VIRT MEM : 12.852451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.068929 s ] [ CPU TIME: 4101.732167 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.069480 s ] [ CPU TIME: 4101.799896 s ] <<<<< .. + +* Energy of state 1 -551.6800127084048 +* S^2 of state 1 0.3828742955711314E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.959102 s ] [ CPU TIME: 4242.871179 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.396019 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.961983 s ] [ CPU TIME: 4243.095211 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.6800127084048 + +.. >>>>> [ RES MEM : 1.396343 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.965002 s ] [ CPU TIME: 4243.482806 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.396343 GB ] [ VIRT MEM : 12.848541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.966299 s ] [ CPU TIME: 4243.649005 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1067105248570442 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.022039 0.157E-02 1.172228 0.522E-02 0.107778 0.462E-03 3.1868 + 35 -552.021726 0.165E-03 1.171169 0.782E-03 0.107686 0.415E-04 4.2233 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.107690654688163 + ------- + +.. >>>>> [ RES MEM : 1.509094 GB ] [ VIRT MEM : 12.967484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.480364 s ] [ CPU TIME: 4817.629672 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.509094 GB ] [ VIRT MEM : 12.967484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.481851 s ] [ CPU TIME: 4817.824668 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5378207465028141 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.68001271 +# PT2 -0.34174192 0.00011090 +# rPT2 -0.30851747 0.00010012 +# +# E+PT2 -552.02175462 0.00011090 +# E+rPT2 -551.98853018 0.00010012 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.828742955711314E-002 + E = -551.680012708405 + Variance = 1.17128574044489 +/- 6.007591366638257E-004 + PT norm = 0.328162543091320 +/- 3.671712767169928E-005 + PT2 = -0.341741915939449 +/- 1.109031836334092E-004 + rPT2 = -0.308517467844536 +/- 1.001210790792766E-004 + E+PT2 = -552.021754624344 +/- 1.109031836334092E-004 + E+rPT2 = -551.988530176249 +/- 1.001210790792766E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.56346066123 + Vee = 404.495180653904 + Vecp = 0.000000000000000E+000 + T = 551.687616649844 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3577 -552.04477253 + -0.4041 -552.04189014 + -0.4454 -552.04096467 + -0.4792 -552.04204924 + -0.5066 -552.04270549 + -0.5274 -552.04368762 + -0.5450 -552.04496921 + =========== =================== + +* Number of unique alpha determinants 1717 +* Number of unique beta determinants 1717 + +.. >>>>> [ RES MEM : 1.509254 GB ] [ VIRT MEM : 12.965984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.493079 s ] [ CPU TIME: 4937.030251 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2349924296140671E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.6800127084 0.038287 0.230E-01 + 1 -551.7384268359 0.032797 0.130E-02 + 2 -551.7391745929 0.031496 0.597E-04 + 3 -551.7392541294 0.031579 0.684E-06 + 4 -551.7392556097 0.031558 0.162E-07 + 5 -551.7392556446 0.031554 0.448E-09 + 6 -551.7392556455 0.031553 0.123E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.517483 GB ] [ VIRT MEM : 12.975773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.554460 s ] [ CPU TIME: 4944.883161 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.515076 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.555080 s ] [ CPU TIME: 4944.965977 s ] <<<<< .. + +* Energy of state 1 -551.7392556455475 +* S^2 of state 1 0.3155327702388585E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.515396 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.258955 s ] [ CPU TIME: 5023.784422 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.515396 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.263007 s ] [ CPU TIME: 5024.302171 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -551.7392556455475 + +.. >>>>> [ RES MEM : 1.517349 GB ] [ VIRT MEM : 12.970879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.266779 s ] [ CPU TIME: 5024.786264 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.513790 GB ] [ VIRT MEM : 12.966969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.268354 s ] [ CPU TIME: 5024.988212 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10612 +* Number of fragmented tasks 372 +* Number of threads for PT2 128 +* Memory (Gb) 0.2049913734197616 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.018052 0.623E-03 1.029986 0.438E-02 0.081086 0.847E-04 3.0783 + 23 -552.018947 0.300E-03 1.033560 0.147E-02 0.081300 0.746E-04 4.1472 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.126103293744819E-002 + ------- + +.. >>>>> [ RES MEM : 1.740665 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.884642 s ] [ CPU TIME: 5612.092242 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.740665 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.885898 s ] [ CPU TIME: 5612.255336 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6180202543570220 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.73925565 +# PT2 -0.27951650 0.00026038 +# rPT2 -0.25850973 0.00024081 +# +# E+PT2 -552.01877215 0.00026038 +# E+rPT2 -551.99776538 0.00024081 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.155327702388585E-002 + E = -551.739255645547 + Variance = 1.03273168380305 +/- 1.239913902419942E-003 + PT norm = 0.285063208670372 +/- 1.159283658748683E-004 + PT2 = -0.279516500334657 +/- 2.603825773694522E-004 + rPT2 = -0.258509732451283 +/- 2.408137992932883E-004 + E+PT2 = -552.018772145882 +/- 2.603825773694522E-004 + E+rPT2 = -551.997765377999 +/- 2.408137992932883E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.55884926656 + Vee = 404.407210830793 + Vecp = 0.000000000000000E+000 + T = 551.711732141141 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3085 -552.04550578 + -0.3577 -552.04518245 + -0.4041 -552.04352947 + -0.4454 -552.04258560 + -0.4792 -552.04295610 + -0.5066 -552.04324965 + -0.5274 -552.04384145 + =========== =================== + +* Number of unique alpha determinants 2981 +* Number of unique beta determinants 2980 + +.. >>>>> [ RES MEM : 1.742062 GB ] [ VIRT MEM : 13.181313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.471367 s ] [ CPU TIME: 5731.701719 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4447715729475021E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.7392556455 0.031553 0.198E-01 + 1 -551.7949586923 0.024050 0.758E-03 + 2 -551.7956243680 0.023200 0.585E-04 + 3 -551.7956947637 0.023212 0.902E-06 + 4 -551.7956967612 0.023202 0.261E-07 + 5 -551.7956968194 0.023200 0.867E-09 + 6 -551.7956968214 0.023200 0.284E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.755844 GB ] [ VIRT MEM : 13.207699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.603241 s ] [ CPU TIME: 5748.573045 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.748539 GB ] [ VIRT MEM : 13.192059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 98.604656 s ] [ CPU TIME: 5748.758570 s ] <<<<< .. + +* Energy of state 1 -551.7956968213795 +* S^2 of state 1 0.2320013210415187E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.739605 GB ] [ VIRT MEM : 13.185223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.004506 s ] [ CPU TIME: 5919.483548 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.739895 GB ] [ VIRT MEM : 13.185223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.012997 s ] [ CPU TIME: 5920.571180 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -551.7956968213795 + +.. >>>>> [ RES MEM : 1.741657 GB ] [ VIRT MEM : 13.186279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.019612 s ] [ CPU TIME: 5921.417419 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.737938 GB ] [ VIRT MEM : 13.182545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.021274 s ] [ CPU TIME: 5921.631568 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21384 +* Number of fragmented tasks 452 +* Number of threads for PT2 128 +* Memory (Gb) 0.4014867529273033 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.018236 0.993E-03 0.891744 0.345E-02 0.059434 0.267E-03 4.2351 + 22 -552.019206 0.460E-03 0.895487 0.232E-02 0.059673 0.101E-03 5.3902 + 29 -552.019258 0.393E-03 0.895420 0.199E-02 0.059700 0.859E-04 6.6032 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.966944140366819E-002 + ------- + +.. >>>>> [ RES MEM : 2.119877 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.226671 s ] [ CPU TIME: 6836.465037 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.119877 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.228212 s ] [ CPU TIME: 6836.665686 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6924285272113795 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.79569682 +# PT2 -0.22343726 0.00038142 +# rPT2 -0.21085562 0.00035995 +# +# E+PT2 -552.01913408 0.00038142 +# E+rPT2 -552.00655244 0.00035995 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 2.320013210415187E-002 + E = -551.795696821379 + Variance = 0.894901160373454 +/- 1.899590401844811E-003 + PT norm = 0.244273292448577 +/- 1.727203740293569E-004 + PT2 = -0.223437259524396 +/- 3.814248567993175E-004 + rPT2 = -0.210855622323529 +/- 3.599470192271198E-004 + E+PT2 = -552.019134080904 +/- 3.814248567993175E-004 + E+rPT2 = -552.006552443703 +/- 3.599470192271198E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.55819618368 + Vee = 404.325040357101 + Vecp = 0.000000000000000E+000 + T = 551.736808356123 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2585 -552.04543266 + -0.3085 -552.04546580 + -0.3577 -552.04530482 + -0.4041 -552.04428922 + -0.4454 -552.04353975 + -0.4792 -552.04363950 + -0.5066 -552.04375836 + =========== =================== + +* Number of unique alpha determinants 5549 +* Number of unique beta determinants 5552 + +.. >>>>> [ RES MEM : 2.122505 GB ] [ VIRT MEM : 13.551468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.077505 s ] [ CPU TIME: 6972.212990 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8665869012475014E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.7956968214 0.023200 0.155E-01 + 1 -551.8435418069 0.014450 0.273E-03 + 2 -551.8440922778 0.014147 0.858E-05 + 3 -551.8441107465 0.014130 0.311E-06 + 4 -551.8441114209 0.014125 0.106E-07 + 5 -551.8441114447 0.014126 0.358E-09 + 6 -551.8441114455 0.014126 0.120E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.150558 GB ] [ VIRT MEM : 13.605190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.479583 s ] [ CPU TIME: 7023.619124 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.135914 GB ] [ VIRT MEM : 13.572956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.481930 s ] [ CPU TIME: 7023.922664 s ] <<<<< .. + +* Energy of state 1 -551.8441114455471 +* S^2 of state 1 0.1412629333621332E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.115974 GB ] [ VIRT MEM : 13.552349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.550118 s ] [ CPU TIME: 7168.619083 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.115974 GB ] [ VIRT MEM : 13.552349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.560340 s ] [ CPU TIME: 7169.927644 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -551.8441114455471 + +.. >>>>> [ RES MEM : 2.120728 GB ] [ VIRT MEM : 13.558537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.571509 s ] [ CPU TIME: 7171.356008 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.117043 GB ] [ VIRT MEM : 13.554802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.573295 s ] [ CPU TIME: 7171.586002 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 51256 +* Number of fragmented tasks 8700 +* Number of threads for PT2 128 +* Memory (Gb) 0.7944775119423866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.021079 0.117E-02 0.759248 0.448E-02 0.043803 0.301E-03 5.1908 + 16 -552.020238 0.391E-03 0.759490 0.156E-02 0.043448 0.108E-03 6.2870 + 20 -552.020356 0.319E-03 0.759771 0.143E-02 0.043484 0.823E-04 7.4206 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.346270432991051E-002 + ------- + +.. >>>>> [ RES MEM : 2.759590 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.463490 s ] [ CPU TIME: 8173.658084 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.759590 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.465179 s ] [ CPU TIME: 8173.877037 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7560605854691496 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.84411145 +# PT2 -0.17611425 0.00033077 +# rPT2 -0.16877867 0.00031700 +# +# E+PT2 -552.02022570 0.00033077 +# E+rPT2 -552.01289012 0.00031700 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 1.412629333621332E-002 + E = -551.844111445547 + Variance = 0.759010749689710 +/- 1.563194868878127E-003 + PT norm = 0.208477107448061 +/- 1.947763601467868E-004 + PT2 = -0.176114251460346 +/- 3.307737452663970E-004 + rPT2 = -0.168778673861125 +/- 3.169962317712283E-004 + E+PT2 = -552.020225697008 +/- 3.307737452663970E-004 + E+rPT2 = -552.012890119408 +/- 3.169962317712283E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.58451756437 + Vee = 404.272278143805 + Vecp = 0.000000000000000E+000 + T = 551.767477325940 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2109 -552.03831175 + -0.2585 -552.04166443 + -0.3085 -552.04300419 + -0.3577 -552.04356382 + -0.4041 -552.04326461 + -0.4454 -552.04292299 + -0.4792 -552.04307158 + =========== =================== + +* Number of unique alpha determinants 10606 +* Number of unique beta determinants 10606 + +.. >>>>> [ RES MEM : 2.765511 GB ] [ VIRT MEM : 14.203491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.882289 s ] [ CPU TIME: 8227.119840 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1705598495900631 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8441114455 0.014126 0.104E-01 + 1 -551.8791294774 0.007493 0.290E-03 + 2 -551.8796485470 0.007249 0.221E-04 + 3 -551.8796798637 0.007255 0.748E-06 + 4 -551.8796816181 0.007251 0.284E-07 + 5 -551.8796816873 0.007251 0.132E-08 + 6 -551.8796816906 0.007251 0.673E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.831280 GB ] [ VIRT MEM : 14.309692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.890931 s ] [ CPU TIME: 8355.926722 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.802002 GB ] [ VIRT MEM : 14.245232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124.895057 s ] [ CPU TIME: 8356.456792 s ] <<<<< .. + +* Energy of state 1 -551.8796816905914 +* S^2 of state 1 0.7251204950436691E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.763966 GB ] [ VIRT MEM : 14.202259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.589070 s ] [ CPU TIME: 8508.436441 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.763966 GB ] [ VIRT MEM : 14.202259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.604136 s ] [ CPU TIME: 8510.363406 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -551.8796816905914 + +.. >>>>> [ RES MEM : 2.778751 GB ] [ VIRT MEM : 14.215782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.621413 s ] [ CPU TIME: 8512.574473 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.778751 GB ] [ VIRT MEM : 14.215782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.622934 s ] [ CPU TIME: 8512.771072 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 108686 +* Number of fragmented tasks 11616 +* Number of threads for PT2 128 +* Memory (Gb) 1.580459029972553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.023025 0.146E-02 0.661869 0.105E-01 0.032951 0.308E-03 6.3256 + 4 -552.022949 0.109E-02 0.660912 0.769E-02 0.032954 0.188E-03 7.8155 + 5 -552.022697 0.101E-02 0.659620 0.613E-02 0.032878 0.222E-03 9.3774 + 6 -552.023259 0.998E-03 0.661844 0.543E-02 0.033015 0.222E-03 11.0373 + 7 -552.023043 0.866E-03 0.661087 0.462E-02 0.032950 0.198E-03 12.4413 + 8 -552.023435 0.826E-03 0.662810 0.449E-02 0.033029 0.175E-03 13.8860 + 9 -552.023254 0.749E-03 0.661522 0.416E-02 0.033023 0.153E-03 15.3183 + 11 -552.023387 0.690E-03 0.661346 0.358E-02 0.033109 0.156E-03 16.8755 + 12 -552.023305 0.634E-03 0.660635 0.334E-02 0.033101 0.142E-03 17.8960 + 14 -552.023272 0.570E-03 0.660931 0.290E-02 0.033077 0.131E-03 20.3447 + 15 -552.023762 0.675E-03 0.663319 0.339E-02 0.033177 0.155E-03 21.3908 + 18 -552.023620 0.574E-03 0.662732 0.300E-02 0.033144 0.129E-03 23.2093 + 19 -552.023592 0.542E-03 0.662631 0.289E-02 0.033132 0.117E-03 24.2990 + 20 -552.023572 0.514E-03 0.662509 0.274E-02 0.033125 0.111E-03 25.6309 + 22 -552.023537 0.479E-03 0.662720 0.257E-02 0.033102 0.102E-03 26.7076 + 24 -552.023645 0.460E-03 0.663472 0.246E-02 0.033117 0.985E-04 28.3786 + 26 -552.023678 0.430E-03 0.663339 0.230E-02 0.033139 0.933E-04 29.5863 + 27 -552.023701 0.414E-03 0.663500 0.222E-02 0.033143 0.898E-04 30.8534 + 28 -552.023721 0.399E-03 0.663356 0.214E-02 0.033157 0.877E-04 31.9723 + 29 -552.023706 0.385E-03 0.663221 0.207E-02 0.033155 0.846E-04 33.2376 + 30 -552.023855 0.401E-03 0.663604 0.204E-02 0.033202 0.945E-04 34.4145 + 32 -552.023721 0.363E-03 0.662871 0.187E-02 0.033178 0.861E-04 36.0194 + 34 -552.023812 0.347E-03 0.663022 0.176E-02 0.033208 0.838E-04 37.9450 + 36 -552.023804 0.298E-03 0.663331 0.156E-02 0.033193 0.718E-04 39.3852 + 38 -552.023897 0.280E-03 0.664053 0.157E-02 0.033204 0.637E-04 40.4401 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.319707747315821E-002 + ------- + +.. >>>>> [ RES MEM : 3.976406 GB ] [ VIRT MEM : 15.405357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.073894 s ] [ CPU TIME: 13803.593087 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.976406 GB ] [ VIRT MEM : 15.405357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.076092 s ] [ CPU TIME: 13803.877144 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8001314575948997 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.87968169 +# PT2 -0.14418790 0.00027406 +# rPT2 -0.13955508 0.00026526 +# +# E+PT2 -552.02386959 0.00027406 +# E+rPT2 -552.01923677 0.00026526 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 7.251204950436691E-003 + E = -551.879681690591 + Variance = 0.663954098424586 +/- 1.531267811580200E-003 + PT norm = 0.182200651681486 +/- 1.713587518302754E-004 + PT2 = -0.144187896440829 +/- 2.740624264412743E-004 + rPT2 = -0.139555075778440 +/- 2.652566798887352E-004 + E+PT2 = -552.023869587032 +/- 2.740624264412743E-004 + E+rPT2 = -552.019236766370 +/- 2.652566798887352E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.59387199696 + Vee = 404.224089739373 + Vecp = 0.000000000000000E+000 + T = 551.789449917917 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1688 -552.04954470 + -0.2109 -552.04334970 + -0.2585 -552.04346707 + -0.3085 -552.04383442 + -0.3577 -552.04403904 + -0.4041 -552.04373924 + -0.4454 -552.04342065 + =========== =================== + +* Number of unique alpha determinants 20955 +* Number of unique beta determinants 20958 + +.. >>>>> [ RES MEM : 3.958694 GB ] [ VIRT MEM : 15.384022 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.531267 s ] [ CPU TIME: 13959.250457 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3396429084241390 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8796816906 0.007251 0.614E-02 + 1 -551.9011912807 0.004290 0.189E-03 + 2 -551.9016247267 0.004304 0.129E-04 + 3 -551.9016542295 0.004360 0.100E-05 + 4 -551.9016564768 0.004375 0.782E-07 + 5 -551.9016566519 0.004380 0.685E-08 + 6 -551.9016566679 0.004382 0.605E-09 + 7 -551.9016566693 0.004383 0.418E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.949284 GB ] [ VIRT MEM : 15.454231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.296768 s ] [ CPU TIME: 14185.206106 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.805328 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.312392 s ] [ CPU TIME: 14187.222895 s ] <<<<< .. + +* Energy of state 1 -551.9016566692983 +* S^2 of state 1 0.4382530945238334E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.805115 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.856543 s ] [ CPU TIME: 14321.224582 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.806168 GB ] [ VIRT MEM : 15.239376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.896199 s ] [ CPU TIME: 14326.296644 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -551.9016566692983 + +.. >>>>> [ RES MEM : 3.825214 GB ] [ VIRT MEM : 15.257881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.927945 s ] [ CPU TIME: 14330.361861 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.825321 GB ] [ VIRT MEM : 15.257881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.930628 s ] [ CPU TIME: 14330.706205 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 212905 +* Number of fragmented tasks 13716 +* Number of threads for PT2 128 +* Memory (Gb) 3.152422066032886 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.028343 0.226E-02 0.612165 0.115E-01 0.027663 0.501E-03 7.2682 + 31 -552.025991 0.573E-03 0.597070 0.304E-02 0.027294 0.120E-03 8.4429 + 37 -552.026194 0.511E-03 0.597980 0.268E-02 0.027336 0.108E-03 9.5969 + 44 -552.026474 0.389E-03 0.599403 0.209E-02 0.027391 0.832E-04 10.6631 + 54 -552.026379 0.333E-03 0.599032 0.178E-02 0.027366 0.706E-04 11.7956 + 63 -552.026513 0.279E-03 0.599946 0.152E-02 0.027387 0.596E-04 12.8596 + 76 -552.026612 0.247E-03 0.600634 0.134E-02 0.027401 0.528E-04 13.8977 + 84 -552.026587 0.233E-03 0.600291 0.126E-02 0.027403 0.499E-04 14.9391 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.742615264061973E-002 + ------- + +.. >>>>> [ RES MEM : 4.970737 GB ] [ VIRT MEM : 16.633389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.916676 s ] [ CPU TIME: 16324.051394 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.970737 GB ] [ VIRT MEM : 16.633389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.928989 s ] [ CPU TIME: 16325.628072 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8267686683862846 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.90165667 +# PT2 -0.12500018 0.00022821 +# rPT2 -0.12166342 0.00022212 +# +# E+PT2 -552.02665685 0.00022821 +# E+rPT2 -552.02332009 0.00022212 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.382530945238334E-003 + E = -551.901656669298 + Variance = 0.600404483245873 +/- 1.228634115404539E-003 + PT norm = 0.165608431671276 +/- 1.485256416478910E-004 + PT2 = -0.125000180130873 +/- 2.282096181558405E-004 + rPT2 = -0.121663420587073 +/- 2.221177819635133E-004 + E+PT2 = -552.026656849429 +/- 2.282096181558405E-004 + E+rPT2 = -552.023320089885 +/- 2.221177819635133E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.58606236220 + Vee = 404.176390697713 + Vecp = 0.000000000000000E+000 + T = 551.807364346111 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1396 -552.05108673 + -0.1688 -552.05015334 + -0.2109 -552.04556978 + -0.2585 -552.04488973 + -0.3085 -552.04480139 + -0.3577 -552.04476904 + -0.4041 -552.04442145 + =========== =================== + +* Number of unique alpha determinants 38161 +* Number of unique beta determinants 38147 + +.. >>>>> [ RES MEM : 3.602470 GB ] [ VIRT MEM : 15.016365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199.411635 s ] [ CPU TIME: 16554.245282 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6594325080513954 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9016566693 0.004383 0.372E-02 + 1 -551.9149557923 0.003904 0.268E-03 + 2 -551.9153095774 0.004086 0.432E-04 + 3 -551.9153713656 0.004185 0.351E-05 + 4 -551.9153785156 0.004236 0.323E-06 + 5 -551.9153792233 0.004254 0.311E-07 + 6 -551.9153792924 0.004260 0.348E-08 + 7 -551.9153793000 0.004262 0.321E-09 + 8 -551.9153793007 0.004262 0.257E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.903782 GB ] [ VIRT MEM : 15.446064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.583061 s ] [ CPU TIME: 17088.623172 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.601116 GB ] [ VIRT MEM : 15.016365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.608087 s ] [ CPU TIME: 17091.826816 s ] <<<<< .. + +* Energy of state 1 -551.9153793006957 +* S^2 of state 1 0.4262075258025934E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.589836 GB ] [ VIRT MEM : 15.006577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.251197 s ] [ CPU TIME: 17266.055579 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.584942 GB ] [ VIRT MEM : 15.001682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.334434 s ] [ CPU TIME: 17276.709564 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -551.9153793006957 + +.. >>>>> [ RES MEM : 3.633827 GB ] [ VIRT MEM : 15.049553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.416154 s ] [ CPU TIME: 17287.168067 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.633827 GB ] [ VIRT MEM : 15.049553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.421063 s ] [ CPU TIME: 17287.796700 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 404816 +* Number of fragmented tasks 15021 +* Number of threads for PT2 128 +* Memory (Gb) 6.296348138153553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.029914 0.358E-02 0.567213 0.170E-01 0.024274 0.787E-03 4.1853 + 6 -552.028047 0.170E-02 0.559915 0.803E-02 0.023802 0.383E-03 6.5223 + 9 -552.027275 0.116E-02 0.555752 0.559E-02 0.023649 0.262E-03 8.1994 + 12 -552.026842 0.974E-03 0.553253 0.471E-02 0.023573 0.221E-03 9.2466 + 14 -552.027145 0.848E-03 0.555638 0.427E-02 0.023596 0.189E-03 10.4271 + 18 -552.027118 0.725E-03 0.555471 0.382E-02 0.023590 0.156E-03 11.6441 + 20 -552.027009 0.673E-03 0.555041 0.344E-02 0.023565 0.147E-03 13.0971 + 24 -552.026890 0.597E-03 0.554560 0.315E-02 0.023537 0.126E-03 14.4286 + 28 -552.027247 0.536E-03 0.556287 0.279E-02 0.023611 0.118E-03 15.6326 + 30 -552.027158 0.507E-03 0.555641 0.265E-02 0.023601 0.111E-03 16.7837 + 34 -552.027486 0.494E-03 0.556608 0.251E-02 0.023692 0.111E-03 18.1948 + 38 -552.027406 0.464E-03 0.556334 0.234E-02 0.023670 0.104E-03 19.2327 + 42 -552.027604 0.439E-03 0.557458 0.223E-02 0.023706 0.973E-04 20.4728 + 46 -552.027725 0.454E-03 0.557906 0.223E-02 0.023733 0.102E-03 21.6433 + 50 -552.027878 0.434E-03 0.558721 0.211E-02 0.023764 0.973E-04 22.6482 + 56 -552.027972 0.389E-03 0.559120 0.196E-02 0.023787 0.849E-04 23.7761 + 60 -552.027928 0.369E-03 0.558907 0.188E-02 0.023779 0.799E-04 24.9165 + 72 -552.027939 0.330E-03 0.558562 0.167E-02 0.023796 0.715E-04 25.9308 + 77 -552.027976 0.312E-03 0.558877 0.158E-02 0.023800 0.672E-04 26.9392 + 83 -552.027948 0.294E-03 0.558912 0.150E-02 0.023789 0.630E-04 28.0493 + 91 -552.027972 0.269E-03 0.559137 0.138E-02 0.023790 0.577E-04 29.1276 + 97 -552.027963 0.253E-03 0.559212 0.130E-02 0.023784 0.540E-04 30.1760 + 109 -552.027946 0.224E-03 0.558937 0.116E-02 0.023788 0.478E-04 31.1813 + 112 -552.027904 0.214E-03 0.558762 0.112E-02 0.023778 0.457E-04 32.6385 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.379415166243307E-002 + ------- + +.. >>>>> [ RES MEM : 3.913845 GB ] [ VIRT MEM : 15.329475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.569921 s ] [ CPU TIME: 21632.128336 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.913845 GB ] [ VIRT MEM : 15.329475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.598862 s ] [ CPU TIME: 21635.832703 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8438585082240224 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.91537930 +# PT2 -0.11259607 0.00021453 +# rPT2 -0.10997921 0.00020954 +# +# E+PT2 -552.02797537 0.00021453 +# E+rPT2 -552.02535851 0.00020954 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.262075258025934E-003 + E = -551.915379300696 + Variance = 0.559071281731626 +/- 1.106492072427399E-003 + PT norm = 0.154253530469915 +/- 1.499889440714696E-004 + PT2 = -0.112596067891848 +/- 2.145298280431193E-004 + rPT2 = -0.109979205984929 +/- 2.095439085042306E-004 + E+PT2 = -552.027975368588 +/- 2.145298280431193E-004 + E+rPT2 = -552.025358506681 +/- 2.095439085042306E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.58786765195 + Vee = 404.143217967508 + Vecp = 0.000000000000000E+000 + T = 551.828619734670 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1217 -552.04454537 + -0.1396 -552.04846839 + -0.1688 -552.04918195 + -0.2109 -552.04605121 + -0.2585 -552.04535482 + -0.3085 -552.04517392 + -0.3577 -552.04508095 + =========== =================== + +* Number of unique alpha determinants 63142 +* Number of unique beta determinants 63144 + +.. >>>>> [ RES MEM : 3.769131 GB ] [ VIRT MEM : 15.153717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.488715 s ] [ CPU TIME: 21894.181634 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.249551001936197 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9153793007 0.004262 0.275E-02 + 1 -551.9256874540 0.004539 0.210E-03 + 2 -551.9259332675 0.004811 0.205E-04 + 3 -551.9259751294 0.004891 0.238E-05 + 4 -551.9259804118 0.004958 0.244E-06 + 5 -551.9259809889 0.004976 0.306E-07 + 6 -551.9259810640 0.004985 0.413E-08 + 7 -551.9259810736 0.004988 0.445E-09 + 8 -551.9259810746 0.004989 0.497E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.415821 GB ] [ VIRT MEM : 16.074463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.879879 s ] [ CPU TIME: 22963.828666 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.810520 GB ] [ VIRT MEM : 15.215076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.928038 s ] [ CPU TIME: 22969.992154 s ] <<<<< .. + +* Energy of state 1 -551.9259810745776 +* S^2 of state 1 0.4988621151944745E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.786873 GB ] [ VIRT MEM : 15.190357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.463760 s ] [ CPU TIME: 23174.994093 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.659149 GB ] [ VIRT MEM : 15.052898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.657489 s ] [ CPU TIME: 23199.788418 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -551.9259810745776 + +.. >>>>> [ RES MEM : 3.741138 GB ] [ VIRT MEM : 15.140659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.803860 s ] [ CPU TIME: 23218.522485 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.741138 GB ] [ VIRT MEM : 15.140659 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.812651 s ] [ CPU TIME: 23219.648041 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 802571 +* Number of fragmented tasks 16001 +* Number of threads for PT2 128 +* Memory (Gb) 12.58426653094590 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.028234 0.323E-02 0.521703 0.181E-01 0.020948 0.630E-03 8.7930 + 4 -552.029322 0.248E-02 0.526540 0.135E-01 0.021195 0.496E-03 10.8258 + 5 -552.028740 0.200E-02 0.524090 0.107E-01 0.021052 0.402E-03 12.9188 + 6 -552.028862 0.160E-02 0.525206 0.882E-02 0.021049 0.310E-03 14.4735 + 7 -552.029320 0.142E-02 0.527450 0.775E-02 0.021142 0.277E-03 15.9675 + 8 -552.030009 0.142E-02 0.531458 0.790E-02 0.021276 0.271E-03 18.1904 + 9 -552.029525 0.134E-02 0.528675 0.750E-02 0.021194 0.253E-03 20.4784 + 12 -552.029673 0.102E-02 0.529405 0.565E-02 0.021238 0.197E-03 22.3140 + 14 -552.029586 0.867E-03 0.529202 0.472E-02 0.021213 0.171E-03 24.1655 + 15 -552.029682 0.812E-03 0.529465 0.440E-02 0.021241 0.162E-03 25.3680 + 18 -552.029918 0.799E-03 0.530389 0.406E-02 0.021294 0.168E-03 27.1711 + 19 -552.029995 0.759E-03 0.530488 0.384E-02 0.021321 0.161E-03 28.8439 + 20 -552.029923 0.723E-03 0.530371 0.364E-02 0.021296 0.154E-03 30.0851 + 22 -552.030336 0.723E-03 0.532454 0.367E-02 0.021379 0.152E-03 31.2379 + 24 -552.030465 0.682E-03 0.532686 0.342E-02 0.021424 0.147E-03 34.5413 + 28 -552.030402 0.609E-03 0.532507 0.305E-02 0.021405 0.131E-03 36.1383 + 29 -552.030306 0.595E-03 0.532091 0.297E-02 0.021382 0.128E-03 37.5776 + 30 -552.030311 0.573E-03 0.531994 0.283E-02 0.021388 0.125E-03 39.0881 + 32 -552.030183 0.545E-03 0.531471 0.271E-02 0.021361 0.118E-03 41.1796 + 34 -552.030078 0.529E-03 0.531125 0.263E-02 0.021332 0.115E-03 43.0241 + 37 -552.029920 0.486E-03 0.530417 0.243E-02 0.021297 0.105E-03 45.4663 + 41 -552.029679 0.442E-03 0.528932 0.229E-02 0.021257 0.929E-04 46.6366 + 42 -552.029656 0.432E-03 0.528573 0.226E-02 0.021262 0.907E-04 48.1376 + 44 -552.029554 0.417E-03 0.528001 0.222E-02 0.021243 0.858E-04 49.6705 + 47 -552.029403 0.411E-03 0.527263 0.216E-02 0.021214 0.852E-04 51.5005 + 50 -552.029377 0.399E-03 0.527195 0.206E-02 0.021204 0.839E-04 53.3314 + 53 -552.029446 0.367E-03 0.527658 0.189E-02 0.021218 0.784E-04 54.5602 + 55 -552.029535 0.361E-03 0.528184 0.188E-02 0.021234 0.765E-04 55.7358 + 58 -552.029558 0.363E-03 0.528224 0.188E-02 0.021241 0.776E-04 57.0479 + 63 -552.029626 0.343E-03 0.528420 0.181E-02 0.021261 0.728E-04 58.6422 + 67 -552.029563 0.338E-03 0.528179 0.178E-02 0.021246 0.714E-04 60.2660 + 71 -552.029636 0.324E-03 0.528446 0.171E-02 0.021264 0.689E-04 61.7972 + 76 -552.029721 0.313E-03 0.529005 0.165E-02 0.021275 0.667E-04 62.7991 + 78 -552.029747 0.306E-03 0.529187 0.162E-02 0.021278 0.650E-04 64.0024 + 79 -552.029762 0.302E-03 0.529252 0.160E-02 0.021282 0.643E-04 65.1887 + 83 -552.029558 0.297E-03 0.528086 0.157E-02 0.021246 0.634E-04 66.2819 + 87 -552.029625 0.291E-03 0.528465 0.153E-02 0.021258 0.624E-04 67.6308 + 92 -552.029589 0.279E-03 0.528144 0.148E-02 0.021254 0.589E-04 68.9491 + 96 -552.029671 0.272E-03 0.528480 0.146E-02 0.021273 0.573E-04 70.4606 + 101 -552.029595 0.267E-03 0.528130 0.142E-02 0.021256 0.562E-04 73.2916 + 112 -552.029616 0.251E-03 0.528202 0.136E-02 0.021260 0.520E-04 74.9949 + 118 -552.029602 0.238E-03 0.528236 0.129E-02 0.021253 0.495E-04 76.4309 + 119 -552.029602 0.236E-03 0.528270 0.128E-02 0.021252 0.491E-04 77.7163 + 124 -552.029548 0.231E-03 0.528048 0.125E-02 0.021238 0.481E-04 78.8829 + 131 -552.029589 0.225E-03 0.528149 0.122E-02 0.021249 0.467E-04 79.9059 + 136 -552.029590 0.221E-03 0.528059 0.120E-02 0.021254 0.458E-04 81.3689 + 143 -552.029652 0.217E-03 0.528267 0.116E-02 0.021270 0.455E-04 83.7082 + 148 -552.029626 0.211E-03 0.528101 0.113E-02 0.021265 0.442E-04 85.1189 + 153 -552.029661 0.207E-03 0.528310 0.111E-02 0.021272 0.436E-04 86.5048 + 156 -552.029643 0.205E-03 0.528228 0.109E-02 0.021268 0.429E-04 87.8756 + 157 -552.029632 0.203E-03 0.528169 0.108E-02 0.021266 0.427E-04 89.4529 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.125935629482224E-002 + ------- + +.. >>>>> [ RES MEM : 3.149914 GB ] [ VIRT MEM : 14.561947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.705773 s ] [ CPU TIME: 34881.095657 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.110630 GB ] [ VIRT MEM : 14.519203 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 355.723918 s ] [ CPU TIME: 34881.113649 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8563957819672143 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.92598107 +# PT2 -0.10360215 0.00019488 +# rPT2 -0.10144548 0.00019083 +# +# E+PT2 -552.02958322 0.00019488 +# E+rPT2 -552.02742656 0.00019083 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.988621151944745E-003 + E = -551.925981074578 + Variance = 0.527826573222038 +/- 1.048282230389636E-003 + PT norm = 0.145805885665916 +/- 1.383316907332216E-004 + PT2 = -0.103602147567055 +/- 1.948822587611905E-004 + rPT2 = -0.101445481922367 +/- 1.908254328932003E-004 + E+PT2 = -552.029583222145 +/- 1.948822587611905E-004 + E+rPT2 = -552.027426556500 +/- 1.908254328932003E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.59206971239 + Vee = 404.117638823483 + Vecp = 0.000000000000000E+000 + T = 551.847799165254 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1100 -552.05201070 + -0.1217 -552.04773012 + -0.1396 -552.04883020 + -0.1688 -552.04921412 + -0.2109 -552.04662538 + -0.2585 -552.04586904 + -0.3085 -552.04560246 + =========== =================== + +* Number of unique alpha determinants 101411 +* Number of unique beta determinants 101418 + +.. >>>>> [ RES MEM : 3.209743 GB ] [ VIRT MEM : 14.651031 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 360.419197 s ] [ CPU TIME: 35333.206908 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.368417453020811 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9259810746 0.004989 0.240E-02 + 1 -551.9354155863 0.005351 0.255E-03 + 2 -551.9356234778 0.005475 0.185E-04 + 3 -551.9356629837 0.005600 0.149E-05 + 4 -551.9356669505 0.005645 0.211E-06 + 5 -551.9356674323 0.005655 0.284E-07 + 6 -551.9356674986 0.005661 0.375E-08 + 7 -551.9356675083 0.005664 0.561E-09 + 8 -551.9356675097 0.005665 0.779E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.664230 GB ] [ VIRT MEM : 16.647423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.687543 s ] [ CPU TIME: 37488.795186 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.453259 GB ] [ VIRT MEM : 14.928661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.777808 s ] [ CPU TIME: 37500.346299 s ] <<<<< .. + +* Energy of state 1 -551.9356675097060 +* S^2 of state 1 0.5665236091657498E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.264450 GB ] [ VIRT MEM : 14.708630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 387.699577 s ] [ CPU TIME: 37665.569806 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.119305 GB ] [ VIRT MEM : 14.543613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.112842 s ] [ CPU TIME: 37718.464639 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -551.9356675097060 + +.. >>>>> [ RES MEM : 3.312061 GB ] [ VIRT MEM : 14.754787 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.484744 s ] [ CPU TIME: 37766.065189 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.321880 GB ] [ VIRT MEM : 14.765533 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 388.506047 s ] [ CPU TIME: 37768.791964 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 +* Number of tasks 1550026 +* Number of fragmented tasks 16719 +* Number of threads for PT2 128 +* Memory (Gb) 25.16010352373123 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.029906 0.100E-02 0.492666 0.542E-02 0.018754 0.195E-03 41.6845 + 4 -552.031007 0.136E-02 0.497967 0.673E-02 0.018998 0.296E-03 54.2683 + 5 -552.031836 0.136E-02 0.502283 0.679E-02 0.019157 0.286E-03 62.1385 + 6 -552.031483 0.116E-02 0.501955 0.547E-02 0.019029 0.266E-03 73.3410 + 7 -552.031720 0.999E-03 0.501620 0.453E-02 0.019144 0.255E-03 81.1131 + 8 -552.031517 0.885E-03 0.500072 0.422E-02 0.019118 0.221E-03 90.4033 + 9 -552.031066 0.889E-03 0.498133 0.407E-02 0.019019 0.220E-03 101.5432 + 11 -552.030539 0.863E-03 0.496284 0.429E-02 0.018890 0.201E-03 105.4153 + 12 -552.030686 0.800E-03 0.497144 0.400E-02 0.018913 0.185E-03 111.9684 + 13 -552.030925 0.776E-03 0.497799 0.376E-02 0.018983 0.181E-03 116.9892 + 14 -552.031044 0.727E-03 0.498846 0.363E-02 0.018999 0.168E-03 123.8128 + 15 -552.031189 0.695E-03 0.499399 0.345E-02 0.019037 0.162E-03 129.7436 + 16 -552.031011 0.674E-03 0.498739 0.330E-02 0.018992 0.158E-03 131.4025 + 17 -552.031200 0.661E-03 0.499701 0.324E-02 0.019030 0.153E-03 132.5844 + 18 -552.031255 0.625E-03 0.499682 0.306E-02 0.019050 0.146E-03 139.0040 + 19 -552.030891 0.658E-03 0.497524 0.333E-02 0.018990 0.147E-03 146.4161 + 20 -552.031304 0.751E-03 0.499864 0.395E-02 0.019062 0.157E-03 154.5444 + 22 -552.031103 0.696E-03 0.499062 0.366E-02 0.019009 0.147E-03 161.2888 + 23 -552.031163 0.673E-03 0.499228 0.353E-02 0.019027 0.143E-03 162.2913 + 24 -552.030865 0.711E-03 0.497581 0.377E-02 0.018974 0.147E-03 166.8183 + 25 -552.030883 0.682E-03 0.497902 0.363E-02 0.018967 0.141E-03 170.4975 + 27 -552.031433 0.739E-03 0.500728 0.391E-02 0.019079 0.152E-03 178.4061 + 28 -552.031542 0.721E-03 0.500978 0.377E-02 0.019114 0.151E-03 185.0954 + 29 -552.031417 0.703E-03 0.500098 0.372E-02 0.019100 0.145E-03 193.1120 + 30 -552.031281 0.692E-03 0.499317 0.367E-02 0.019077 0.142E-03 198.5544 + 31 -552.031170 0.679E-03 0.498754 0.360E-02 0.019053 0.139E-03 201.6430 + 32 -552.031039 0.670E-03 0.498181 0.353E-02 0.019023 0.138E-03 209.1514 + 33 -552.031073 0.652E-03 0.498058 0.343E-02 0.019043 0.135E-03 210.2853 + 34 -552.031019 0.635E-03 0.497773 0.334E-02 0.019031 0.132E-03 217.3285 + 35 -552.030991 0.617E-03 0.497506 0.326E-02 0.019032 0.128E-03 221.6648 + 36 -552.030931 0.599E-03 0.497390 0.314E-02 0.019013 0.125E-03 223.5027 + 37 -552.030856 0.588E-03 0.496932 0.309E-02 0.019000 0.122E-03 225.4358 + 38 -552.030711 0.590E-03 0.496007 0.315E-02 0.018979 0.121E-03 226.6496 + 40 -552.030659 0.561E-03 0.495557 0.299E-02 0.018977 0.115E-03 231.9584 + 41 -552.030722 0.551E-03 0.495864 0.293E-02 0.018991 0.113E-03 235.6177 + 42 -552.030692 0.547E-03 0.495575 0.292E-02 0.018991 0.112E-03 242.3807 + 43 -552.030595 0.543E-03 0.494932 0.292E-02 0.018977 0.110E-03 248.1169 + 44 -552.030615 0.531E-03 0.494802 0.286E-02 0.018989 0.108E-03 249.3599 + 45 -552.030594 0.521E-03 0.494830 0.280E-02 0.018979 0.106E-03 252.6045 + 46 -552.030622 0.510E-03 0.495098 0.275E-02 0.018979 0.104E-03 254.8250 + 47 -552.030640 0.495E-03 0.495230 0.265E-02 0.018980 0.102E-03 256.8273 + 48 -552.030551 0.492E-03 0.494684 0.265E-02 0.018966 0.101E-03 261.2372 + 50 -552.030478 0.484E-03 0.494296 0.260E-02 0.018952 0.988E-04 265.1370 + 51 -552.030420 0.478E-03 0.493947 0.258E-02 0.018942 0.974E-04 268.8700 + 52 -552.030355 0.473E-03 0.493782 0.253E-02 0.018923 0.975E-04 270.8373 + 53 -552.030338 0.468E-03 0.493886 0.249E-02 0.018911 0.967E-04 272.1730 + 54 -552.030307 0.461E-03 0.493811 0.245E-02 0.018901 0.954E-04 275.9464 + 56 -552.030278 0.458E-03 0.493833 0.244E-02 0.018889 0.946E-04 279.4529 + 58 -552.030240 0.449E-03 0.493740 0.240E-02 0.018879 0.924E-04 281.3693 + 60 -552.030181 0.436E-03 0.493411 0.233E-02 0.018868 0.896E-04 282.6496 + 61 -552.030121 0.433E-03 0.493193 0.230E-02 0.018852 0.895E-04 284.1217 + 62 -552.030182 0.431E-03 0.493427 0.228E-02 0.018868 0.894E-04 287.0677 + 63 -552.030211 0.416E-03 0.493400 0.220E-02 0.018880 0.866E-04 289.8629 + 65 -552.030217 0.416E-03 0.493260 0.224E-02 0.018887 0.855E-04 291.0792 + 67 -552.030170 0.406E-03 0.493067 0.218E-02 0.018875 0.834E-04 293.3922 + 68 -552.030190 0.400E-03 0.493291 0.216E-02 0.018875 0.822E-04 294.9236 + 69 -552.030199 0.384E-03 0.493309 0.206E-02 0.018879 0.792E-04 297.1269 + 70 -552.030206 0.379E-03 0.493374 0.204E-02 0.018880 0.781E-04 299.9616 + 71 -552.030218 0.374E-03 0.493419 0.201E-02 0.018883 0.770E-04 301.3943 + 73 -552.030119 0.373E-03 0.492995 0.200E-02 0.018860 0.769E-04 303.2229 + 74 -552.030079 0.370E-03 0.492856 0.198E-02 0.018849 0.766E-04 307.5963 + 76 -552.030051 0.361E-03 0.492777 0.193E-02 0.018841 0.749E-04 309.9599 + 77 -552.030067 0.354E-03 0.492885 0.188E-02 0.018843 0.738E-04 311.2849 + 79 -552.030102 0.347E-03 0.493212 0.185E-02 0.018844 0.720E-04 313.3351 + 80 -552.030173 0.350E-03 0.493515 0.186E-02 0.018860 0.728E-04 315.3772 + 81 -552.030124 0.349E-03 0.493301 0.185E-02 0.018848 0.728E-04 317.2734 + 82 -552.030107 0.345E-03 0.493232 0.182E-02 0.018844 0.720E-04 319.8418 + 84 -552.030157 0.337E-03 0.493460 0.178E-02 0.018856 0.707E-04 323.4638 + 86 -552.030112 0.331E-03 0.493341 0.174E-02 0.018843 0.697E-04 326.1276 + 87 -552.030154 0.330E-03 0.493503 0.173E-02 0.018853 0.697E-04 328.5765 + 90 -552.030174 0.320E-03 0.493638 0.168E-02 0.018856 0.677E-04 330.1430 + 91 -552.030202 0.318E-03 0.493768 0.167E-02 0.018862 0.672E-04 334.3416 + 92 -552.030216 0.315E-03 0.493751 0.165E-02 0.018868 0.668E-04 336.3570 + 94 -552.030315 0.314E-03 0.494221 0.164E-02 0.018888 0.662E-04 337.4509 + 95 -552.030261 0.315E-03 0.493898 0.166E-02 0.018879 0.661E-04 338.7124 + 96 -552.030222 0.314E-03 0.493663 0.166E-02 0.018872 0.658E-04 340.7246 + 97 -552.030264 0.314E-03 0.493885 0.165E-02 0.018880 0.656E-04 342.5055 + 99 -552.030234 0.308E-03 0.493801 0.162E-02 0.018873 0.646E-04 344.0590 + 101 -552.030228 0.300E-03 0.493808 0.157E-02 0.018870 0.629E-04 345.8805 + 103 -552.030198 0.296E-03 0.493646 0.154E-02 0.018864 0.620E-04 348.0384 + 104 -552.030251 0.297E-03 0.493987 0.157E-02 0.018873 0.620E-04 351.1717 + 109 -552.030269 0.292E-03 0.493974 0.154E-02 0.018880 0.607E-04 353.4155 + 111 -552.030257 0.289E-03 0.493880 0.153E-02 0.018879 0.598E-04 355.8871 + 113 -552.030259 0.284E-03 0.493893 0.150E-02 0.018879 0.588E-04 358.2699 + 114 -552.030305 0.285E-03 0.494117 0.150E-02 0.018889 0.591E-04 360.0625 + 115 -552.030321 0.283E-03 0.494209 0.149E-02 0.018892 0.587E-04 361.1982 + 117 -552.030309 0.279E-03 0.494212 0.147E-02 0.018887 0.579E-04 362.3256 + 119 -552.030313 0.275E-03 0.494237 0.145E-02 0.018888 0.571E-04 363.6199 + 121 -552.030329 0.274E-03 0.494284 0.144E-02 0.018892 0.567E-04 365.4202 + 122 -552.030354 0.277E-03 0.494332 0.145E-02 0.018900 0.575E-04 367.8632 + 123 -552.030359 0.274E-03 0.494320 0.144E-02 0.018903 0.571E-04 368.9139 + 125 -552.030338 0.273E-03 0.494169 0.144E-02 0.018900 0.566E-04 371.2061 + 126 -552.030333 0.271E-03 0.494094 0.143E-02 0.018901 0.561E-04 374.1264 + 128 -552.030397 0.270E-03 0.494340 0.141E-02 0.018916 0.564E-04 375.9540 + 129 -552.030441 0.272E-03 0.494602 0.143E-02 0.018924 0.565E-04 377.1486 + 132 -552.030382 0.272E-03 0.494239 0.143E-02 0.018915 0.560E-04 378.9882 + 134 -552.030409 0.269E-03 0.494315 0.141E-02 0.018922 0.555E-04 381.0549 + 136 -552.030421 0.265E-03 0.494473 0.140E-02 0.018922 0.547E-04 384.6412 + 138 -552.030411 0.262E-03 0.494449 0.138E-02 0.018919 0.541E-04 385.8934 + 141 -552.030408 0.254E-03 0.494601 0.134E-02 0.018911 0.526E-04 386.9237 + 142 -552.030416 0.252E-03 0.494673 0.133E-02 0.018912 0.522E-04 388.7004 + 144 -552.030496 0.257E-03 0.495101 0.137E-02 0.018928 0.529E-04 391.9714 + 147 -552.030519 0.253E-03 0.495167 0.134E-02 0.018935 0.518E-04 395.6771 + 149 -552.030523 0.251E-03 0.495217 0.133E-02 0.018935 0.515E-04 398.2955 + 152 -552.030466 0.252E-03 0.494900 0.133E-02 0.018924 0.517E-04 400.7586 + 154 -552.030437 0.252E-03 0.494743 0.134E-02 0.018919 0.511E-04 403.7860 + 156 -552.030450 0.249E-03 0.494820 0.132E-02 0.018921 0.508E-04 406.1129 + 158 -552.030420 0.247E-03 0.494691 0.131E-02 0.018914 0.504E-04 408.9107 + 160 -552.030394 0.245E-03 0.494620 0.130E-02 0.018907 0.501E-04 410.0031 + 161 -552.030401 0.243E-03 0.494604 0.129E-02 0.018910 0.499E-04 411.8157 + 165 -552.030415 0.236E-03 0.494705 0.123E-02 0.018911 0.487E-04 415.1163 + 168 -552.030408 0.234E-03 0.494672 0.123E-02 0.018910 0.483E-04 417.4704 + 169 -552.030392 0.233E-03 0.494604 0.123E-02 0.018907 0.482E-04 419.1179 + 171 -552.030389 0.232E-03 0.494566 0.122E-02 0.018907 0.479E-04 421.0116 + 172 -552.030395 0.231E-03 0.494573 0.121E-02 0.018909 0.476E-04 424.3697 + 174 -552.030413 0.230E-03 0.494649 0.121E-02 0.018913 0.471E-04 426.2358 + 175 -552.030408 0.228E-03 0.494632 0.120E-02 0.018912 0.468E-04 427.5248 + 180 -552.030438 0.227E-03 0.494714 0.120E-02 0.018920 0.465E-04 428.7693 + 181 -552.030433 0.229E-03 0.494623 0.120E-02 0.018921 0.469E-04 430.7943 + 182 -552.030430 0.228E-03 0.494607 0.120E-02 0.018921 0.467E-04 432.7503 + 186 -552.030435 0.225E-03 0.494602 0.118E-02 0.018922 0.461E-04 434.2171 + 187 -552.030440 0.224E-03 0.494639 0.118E-02 0.018923 0.459E-04 438.1396 + 191 -552.030454 0.218E-03 0.494678 0.114E-02 0.018927 0.446E-04 439.1785 + 192 -552.030451 0.216E-03 0.494699 0.114E-02 0.018925 0.444E-04 441.4190 + 196 -552.030448 0.216E-03 0.494735 0.114E-02 0.018923 0.441E-04 443.1760 + 198 -552.030456 0.214E-03 0.494763 0.113E-02 0.018925 0.438E-04 445.9288 + 200 -552.030478 0.214E-03 0.494916 0.113E-02 0.018928 0.437E-04 447.2818 + 203 -552.030567 0.218E-03 0.495349 0.115E-02 0.018946 0.444E-04 448.7567 + 205 -552.030604 0.220E-03 0.495487 0.116E-02 0.018956 0.451E-04 450.4519 + 209 -552.030587 0.222E-03 0.495331 0.116E-02 0.018955 0.456E-04 452.0124 + 210 -552.030594 0.221E-03 0.495355 0.116E-02 0.018956 0.454E-04 453.5217 + 212 -552.030632 0.220E-03 0.495548 0.115E-02 0.018964 0.453E-04 455.2050 + 215 -552.030577 0.215E-03 0.495260 0.112E-02 0.018954 0.443E-04 456.6531 + 216 -552.030608 0.216E-03 0.495399 0.112E-02 0.018961 0.446E-04 458.1143 + 218 -552.030585 0.215E-03 0.495282 0.112E-02 0.018956 0.444E-04 460.2803 + 220 -552.030572 0.213E-03 0.495210 0.111E-02 0.018954 0.440E-04 461.3678 + 221 -552.030561 0.212E-03 0.495174 0.110E-02 0.018950 0.439E-04 462.6667 + 222 -552.030547 0.212E-03 0.495090 0.110E-02 0.018948 0.438E-04 463.8419 + 226 -552.030575 0.209E-03 0.495253 0.109E-02 0.018954 0.432E-04 466.1526 + 228 -552.030550 0.210E-03 0.495135 0.109E-02 0.018948 0.432E-04 467.1821 + 229 -552.030542 0.209E-03 0.495093 0.109E-02 0.018947 0.431E-04 471.0883 + 232 -552.030549 0.208E-03 0.495161 0.109E-02 0.018947 0.427E-04 472.8755 + 234 -552.030538 0.206E-03 0.495091 0.108E-02 0.018946 0.424E-04 474.1021 + 239 -552.030534 0.206E-03 0.495053 0.107E-02 0.018945 0.425E-04 475.2398 + 240 -552.030538 0.205E-03 0.495114 0.107E-02 0.018945 0.422E-04 477.2651 + 243 -552.030585 0.205E-03 0.495347 0.107E-02 0.018954 0.422E-04 478.4407 + 244 -552.030586 0.205E-03 0.495353 0.107E-02 0.018955 0.420E-04 480.3370 + 248 -552.030563 0.202E-03 0.495228 0.105E-02 0.018950 0.415E-04 482.2507 + 251 -552.030592 0.200E-03 0.495365 0.104E-02 0.018956 0.412E-04 486.1095 + 257 -552.030558 0.197E-03 0.495075 0.102E-02 0.018954 0.407E-04 489.0009 + 260 -552.030546 0.196E-03 0.495022 0.102E-02 0.018951 0.405E-04 492.0748 + 263 -552.030531 0.194E-03 0.494950 0.101E-02 0.018948 0.401E-04 493.8346 + 266 -552.030542 0.193E-03 0.494990 0.999E-03 0.018951 0.399E-04 496.7141 + 267 -552.030532 0.193E-03 0.494941 0.997E-03 0.018948 0.398E-04 498.0706 + 270 -552.030560 0.193E-03 0.495116 0.100E-02 0.018953 0.399E-04 499.2590 + 272 -552.030545 0.192E-03 0.495040 0.995E-03 0.018950 0.396E-04 502.5441 + 277 -552.030541 0.190E-03 0.495014 0.985E-03 0.018950 0.392E-04 504.5687 + 279 -552.030547 0.189E-03 0.495049 0.981E-03 0.018951 0.390E-04 506.2713 + 280 -552.030561 0.189E-03 0.495118 0.980E-03 0.018954 0.390E-04 509.3937 + 289 -552.030538 0.187E-03 0.494953 0.972E-03 0.018951 0.383E-04 510.6554 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.895409895407441E-002 + ------- + +.. >>>>> [ RES MEM : 3.810345 GB ] [ VIRT MEM : 15.359989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 905.854023 s ] [ CPU TIME: 103277.579722 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.810345 GB ] [ VIRT MEM : 15.359989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 905.879610 s ] [ CPU TIME: 103280.853647 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8684304683030859 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.93566751 +# PT2 -0.09488847 0.00018702 +# rPT2 -0.09312340 0.00018354 +# +# E+PT2 -552.03055598 0.00018702 +# E+rPT2 -552.02879091 0.00018354 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.665236091657498E-003 + E = -551.935667509706 + Variance = 0.495058423298523 +/- 9.741760193008629E-004 + PT norm = 0.137673886245992 +/- 1.392829085754956E-004 + PT2 = -9.488846620827385E-002 +/- 1.870197583545370E-004 + rPT2 = -9.312339614284293E-002 +/- 1.835409058626950E-004 + E+PT2 = -552.030555975914 +/- 1.870197583545370E-004 + E+rPT2 = -552.028790905849 +/- 1.835409058626950E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.59815396343 + Vee = 404.095665084264 + Vecp = 0.000000000000000E+000 + T = 551.866170720387 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1014 -552.04405785 + -0.1100 -552.04788065 + -0.1217 -552.04709510 + -0.1396 -552.04817597 + -0.1688 -552.04876677 + -0.2109 -552.04675445 + -0.2585 -552.04606544 + =========== =================== + +* Number of unique alpha determinants 162125 +* Number of unique beta determinants 162128 + +.. >>>>> [ RES MEM : 3.259380 GB ] [ VIRT MEM : 15.110638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 914.732650 s ] [ CPU TIME: 104206.402857 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.523017738014460 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9356675097 0.005665 0.229E-02 + 1 -551.9450697058 0.005984 0.252E-03 + 2 -551.9452636449 0.006033 0.139E-04 + 3 -551.9452963117 0.006091 0.122E-05 + 4 -551.9452995206 0.006110 0.186E-06 + 5 -551.9452999612 0.006110 0.245E-07 + 6 -551.9453000207 0.006111 0.329E-08 + 7 -551.9453000291 0.006111 0.457E-09 + 8 -551.9453000303 0.006111 0.760E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.787476 GB ] [ VIRT MEM : 18.657288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.008771 s ] [ CPU TIME: 108843.136657 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.287430 GB ] [ VIRT MEM : 15.133835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.205565 s ] [ CPU TIME: 108861.392504 s ] <<<<< .. + +* Energy of state 1 -551.9453000302908 +* S^2 of state 1 0.6111383410162024E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.270203 GB ] [ VIRT MEM : 15.133835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 972.297306 s ] [ CPU TIME: 109121.805909 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.330517 GB ] [ VIRT MEM : 15.176804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 973.124092 s ] [ CPU TIME: 109209.364353 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -551.9453000302908 + +.. >>>>> [ RES MEM : 3.664795 GB ] [ VIRT MEM : 15.526417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 973.831018 s ] [ CPU TIME: 109299.844373 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.665520 GB ] [ VIRT MEM : 15.526417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 973.866036 s ] [ CPU TIME: 109304.327123 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 +* Number of tasks 3023142 +* Number of fragmented tasks 17197 +* Number of threads for PT2 128 +* Memory (Gb) 48.16815612431616 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.031852 0.538E-02 0.464949 0.262E-01 0.016773 0.112E-02 133.8699 + 4 -552.031520 0.362E-02 0.461648 0.180E-01 0.016773 0.740E-03 166.3165 + 5 -552.031861 0.275E-02 0.464698 0.139E-01 0.016789 0.560E-03 197.1946 + 6 -552.030786 0.248E-02 0.458553 0.129E-01 0.016591 0.496E-03 225.2167 + 7 -552.033127 0.321E-02 0.470300 0.163E-01 0.017065 0.647E-03 253.1153 + 8 -552.032901 0.277E-02 0.468710 0.142E-01 0.017037 0.555E-03 283.3504 + 9 -552.032440 0.248E-02 0.466547 0.127E-01 0.016937 0.498E-03 312.4497 + 10 -552.032186 0.222E-02 0.465388 0.114E-01 0.016879 0.448E-03 316.7904 + 11 -552.033595 0.247E-02 0.472961 0.129E-01 0.017147 0.489E-03 326.2615 + 12 -552.033130 0.230E-02 0.470122 0.121E-01 0.017071 0.452E-03 349.5716 + 13 -552.032709 0.216E-02 0.467757 0.113E-01 0.016990 0.425E-03 360.2896 + 14 -552.032796 0.200E-02 0.467755 0.105E-01 0.017019 0.394E-03 378.3365 + 15 -552.032757 0.186E-02 0.467318 0.974E-02 0.017020 0.366E-03 398.3469 + 16 -552.032876 0.174E-02 0.468345 0.908E-02 0.017029 0.343E-03 401.6249 + 17 -552.032722 0.164E-02 0.467502 0.856E-02 0.017001 0.324E-03 405.0030 + 18 -552.033275 0.164E-02 0.470690 0.869E-02 0.017101 0.321E-03 423.8547 + 19 -552.033051 0.157E-02 0.469572 0.831E-02 0.017055 0.308E-03 451.4871 + 20 -552.033180 0.150E-02 0.470371 0.792E-02 0.017074 0.293E-03 473.9695 + 21 -552.033298 0.143E-02 0.471321 0.759E-02 0.017084 0.278E-03 477.0523 + 22 -552.033215 0.136E-02 0.470437 0.729E-02 0.017083 0.265E-03 484.1546 + 23 -552.033145 0.130E-02 0.469866 0.698E-02 0.017075 0.252E-03 493.1754 + 24 -552.033418 0.127E-02 0.471163 0.680E-02 0.017134 0.249E-03 505.8644 + 25 -552.033241 0.123E-02 0.470360 0.657E-02 0.017095 0.242E-03 514.5502 + 26 -552.033091 0.120E-02 0.469684 0.640E-02 0.017061 0.235E-03 518.8624 + 27 -552.032956 0.116E-02 0.469019 0.619E-02 0.017032 0.228E-03 541.6478 + 28 -552.032957 0.112E-02 0.468810 0.597E-02 0.017040 0.220E-03 562.2525 + 29 -552.032832 0.109E-02 0.468211 0.579E-02 0.017015 0.214E-03 580.0491 + 30 -552.032841 0.105E-02 0.468240 0.559E-02 0.017017 0.206E-03 602.2667 + 31 -552.032978 0.102E-02 0.468812 0.542E-02 0.017049 0.200E-03 604.2699 + 32 -552.032994 0.986E-03 0.468954 0.525E-02 0.017050 0.193E-03 622.7158 + 33 -552.033190 0.976E-03 0.469903 0.517E-02 0.017090 0.192E-03 629.2849 + 34 -552.032983 0.961E-03 0.468564 0.512E-02 0.017059 0.188E-03 650.3681 + 35 -552.032927 0.934E-03 0.468060 0.500E-02 0.017055 0.183E-03 660.2289 + 36 -552.032872 0.909E-03 0.467515 0.486E-02 0.017054 0.178E-03 665.8928 + 37 -552.032786 0.888E-03 0.467103 0.475E-02 0.017034 0.174E-03 674.8034 + 38 -552.032688 0.870E-03 0.466667 0.464E-02 0.017013 0.171E-03 679.4057 + 39 -552.032598 0.852E-03 0.466154 0.455E-02 0.016996 0.167E-03 683.8229 + 40 -552.032466 0.841E-03 0.465349 0.450E-02 0.016976 0.164E-03 690.1049 + 41 -552.032422 0.817E-03 0.465150 0.436E-02 0.016966 0.160E-03 708.0838 + 42 -552.032315 0.804E-03 0.464590 0.429E-02 0.016944 0.158E-03 724.7739 + 43 -552.032169 0.799E-03 0.463742 0.428E-02 0.016919 0.156E-03 745.5640 + 45 -552.032219 0.771E-03 0.463951 0.414E-02 0.016931 0.151E-03 751.8558 + 46 -552.032279 0.757E-03 0.464281 0.406E-02 0.016942 0.148E-03 756.4474 + 47 -552.032234 0.742E-03 0.464072 0.398E-02 0.016933 0.145E-03 773.7414 + 48 -552.032168 0.731E-03 0.463634 0.392E-02 0.016924 0.143E-03 776.5436 + 49 -552.032114 0.718E-03 0.463365 0.385E-02 0.016913 0.140E-03 782.8840 + 50 -552.032213 0.711E-03 0.463968 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0.104E-02 0.016926 0.381E-04 1603.5767 + 395 -552.032275 0.193E-03 0.464731 0.103E-02 0.016925 0.379E-04 1605.8022 + 398 -552.032251 0.192E-03 0.464602 0.103E-02 0.016921 0.377E-04 1609.7840 + 400 -552.032230 0.191E-03 0.464485 0.102E-02 0.016917 0.376E-04 1612.8596 + 402 -552.032215 0.191E-03 0.464408 0.102E-02 0.016914 0.376E-04 1614.4954 + 403 -552.032205 0.190E-03 0.464334 0.101E-02 0.016913 0.374E-04 1619.8312 + 406 -552.032191 0.189E-03 0.464264 0.101E-02 0.016910 0.373E-04 1622.2387 + 407 -552.032195 0.188E-03 0.464289 0.100E-02 0.016911 0.372E-04 1623.2730 + 411 -552.032199 0.186E-03 0.464290 0.994E-03 0.016912 0.368E-04 1627.7840 + 412 -552.032203 0.186E-03 0.464295 0.992E-03 0.016913 0.367E-04 1628.8104 + 417 -552.032204 0.184E-03 0.464313 0.985E-03 0.016913 0.364E-04 1629.8899 + 418 -552.032202 0.184E-03 0.464319 0.982E-03 0.016912 0.364E-04 1636.1908 + 421 -552.032212 0.183E-03 0.464378 0.976E-03 0.016914 0.361E-04 1639.0243 + 423 -552.032230 0.183E-03 0.464477 0.974E-03 0.016917 0.361E-04 1642.9928 + 428 -552.032229 0.181E-03 0.464489 0.966E-03 0.016917 0.357E-04 1646.7667 + 430 -552.032222 0.180E-03 0.464449 0.962E-03 0.016915 0.355E-04 1651.6872 + 432 -552.032215 0.179E-03 0.464413 0.958E-03 0.016914 0.354E-04 1653.5677 + 436 -552.032250 0.179E-03 0.464598 0.958E-03 0.016921 0.353E-04 1657.7801 + 440 -552.032220 0.178E-03 0.464445 0.952E-03 0.016915 0.351E-04 1660.3375 + 441 -552.032225 0.178E-03 0.464498 0.952E-03 0.016915 0.351E-04 1663.5939 + 442 -552.032221 0.177E-03 0.464490 0.950E-03 0.016914 0.350E-04 1668.4324 + 445 -552.032230 0.177E-03 0.464523 0.946E-03 0.016916 0.349E-04 1669.5139 + 450 -552.032211 0.176E-03 0.464400 0.940E-03 0.016913 0.346E-04 1671.5615 + 453 -552.032201 0.173E-03 0.464354 0.928E-03 0.016911 0.342E-04 1673.9749 + 454 -552.032210 0.173E-03 0.464395 0.927E-03 0.016913 0.342E-04 1678.9107 + 456 -552.032201 0.173E-03 0.464344 0.924E-03 0.016911 0.341E-04 1680.6369 + 462 -552.032211 0.171E-03 0.464410 0.914E-03 0.016913 0.338E-04 1681.6785 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.691024725959613E-002 + ------- + +.. >>>>> [ RES MEM : 4.439430 GB ] [ VIRT MEM : 16.100883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2667.950728 s ] [ CPU TIME: 324564.707048 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.478390 GB ] [ VIRT MEM : 16.143860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2668.015923 s ] [ CPU TIME: 324573.050880 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8796003977072523 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.94530003 +# PT2 -0.08689883 0.00016978 +# rPT2 -0.08545378 0.00016696 +# +# E+PT2 -552.03219886 0.00016978 +# E+rPT2 -552.03075381 0.00016696 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 6.111383410162024E-003 + E = -551.945300030291 + Variance = 0.464341572808072 +/- 9.079441462267621E-004 + PT norm = 0.130039406564303 +/- 1.290015527717121E-004 + PT2 = -8.689882678322197E-002 +/- 1.697793862660068E-004 + rPT2 = -8.545378219700298E-002 +/- 1.669561170452692E-004 + E+PT2 = -552.032198857074 +/- 1.697793862660068E-004 + E+rPT2 = -552.030753812488 +/- 1.669561170452692E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.60389800933 + Vee = 404.073811353449 + Vecp = 0.000000000000000E+000 + T = 551.884135976513 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0931 -552.05262425 + -0.1014 -552.04835280 + -0.1100 -552.04896217 + -0.1217 -552.04802886 + -0.1396 -552.04848180 + -0.1688 -552.04884228 + -0.2109 -552.04709503 + =========== =================== + +* Number of unique alpha determinants 261731 +* Number of unique beta determinants 261809 + +.. >>>>> [ RES MEM : 5.265778 GB ] [ VIRT MEM : 17.632030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2686.439166 s ] [ CPU TIME: 326424.084708 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.718111731112003 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9453000303 0.006111 0.225E-02 + 1 -551.9550160744 0.006569 0.169E-03 + 2 -551.9551819244 0.006376 0.109E-04 + 3 -551.9552081425 0.006366 0.152E-05 + 4 -551.9552119737 0.006351 0.242E-06 + 5 -551.9552125694 0.006337 0.348E-07 + 6 -551.9552126565 0.006332 0.635E-08 + 7 -551.9552126729 0.006330 0.119E-08 + 8 -551.9552126760 0.006329 0.239E-09 + 9 -551.9552126766 0.006329 0.430E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 9.904316 GB ] [ VIRT MEM : 24.031075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2795.523383 s ] [ CPU TIME: 338228.510694 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.669895 GB ] [ VIRT MEM : 16.984184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2795.966286 s ] [ CPU TIME: 338244.456898 s ] <<<<< .. + +* Energy of state 1 -551.9552126766235 +* S^2 of state 1 0.6328544669895229E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.653870 GB ] [ VIRT MEM : 16.984184 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2822.430369 s ] [ CPU TIME: 338564.869925 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.768097 GB ] [ VIRT MEM : 17.104321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2823.810672 s ] [ CPU TIME: 338688.554928 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -551.9552126766235 + +.. >>>>> [ RES MEM : 5.434406 GB ] [ VIRT MEM : 17.822903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2825.647478 s ] [ CPU TIME: 338916.798572 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.436039 GB ] [ VIRT MEM : 17.822903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2825.717028 s ] [ CPU TIME: 338919.677141 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 +* Number of tasks 5901008 +* Number of fragmented tasks 17591 +* Number of threads for PT2 128 +* Memory (Gb) 48.47137125302106 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.033743 0.240E-02 0.426551 0.154E-01 0.015013 0.380E-03 319.6686 + 4 -552.035375 0.241E-02 0.436857 0.154E-01 0.015265 0.375E-03 398.0762 + 5 -552.034401 0.209E-02 0.431902 0.128E-01 0.015067 0.352E-03 471.5124 + 6 -552.035228 0.190E-02 0.437041 0.116E-01 0.015199 0.318E-03 543.7638 + 7 -552.035361 0.160E-02 0.438139 0.976E-02 0.015213 0.266E-03 601.6013 + 8 -552.035028 0.142E-02 0.436662 0.855E-02 0.015136 0.243E-03 672.8622 + 9 -552.034440 0.139E-02 0.433445 0.829E-02 0.015025 0.242E-03 743.7443 + 10 -552.034200 0.127E-02 0.432364 0.747E-02 0.014977 0.222E-03 760.7000 + 11 -552.034340 0.115E-02 0.433922 0.693E-02 0.014979 0.199E-03 781.1368 + 12 -552.034314 0.105E-02 0.433516 0.633E-02 0.014981 0.181E-03 828.1232 + 13 -552.034162 0.973E-03 0.432835 0.585E-02 0.014949 0.170E-03 851.3152 + 14 -552.033860 0.952E-03 0.431300 0.563E-02 0.014887 0.170E-03 895.7577 + 15 -552.034149 0.932E-03 0.432684 0.542E-02 0.014949 0.170E-03 931.1024 + 16 -552.033655 0.101E-02 0.429978 0.576E-02 0.014858 0.184E-03 933.0902 + 17 -552.033584 0.946E-03 0.429361 0.544E-02 0.014851 0.173E-03 946.7343 + 18 -552.033608 0.893E-03 0.429448 0.514E-02 0.014856 0.163E-03 996.8716 + 19 -552.033582 0.844E-03 0.429370 0.486E-02 0.014847 0.154E-03 1044.7907 + 20 -552.033391 0.824E-03 0.428419 0.471E-02 0.014808 0.151E-03 1110.2575 + 21 -552.033206 0.805E-03 0.427331 0.461E-02 0.014775 0.148E-03 1112.7157 + 22 -552.033126 0.767E-03 0.427194 0.435E-02 0.014751 0.142E-03 1133.7226 + 23 -552.033033 0.739E-03 0.426925 0.417E-02 0.014726 0.138E-03 1142.4754 + 24 -552.032888 0.722E-03 0.426190 0.405E-02 0.014695 0.136E-03 1171.6610 + 25 -552.033090 0.721E-03 0.427358 0.405E-02 0.014732 0.135E-03 1189.6795 + 26 -552.033009 0.697E-03 0.426965 0.391E-02 0.014715 0.131E-03 1198.6026 + 27 -552.033093 0.676E-03 0.427432 0.379E-02 0.014730 0.127E-03 1250.7611 + 28 -552.033046 0.653E-03 0.427307 0.365E-02 0.014717 0.123E-03 1299.7312 + 29 -552.032781 0.684E-03 0.425838 0.382E-02 0.014668 0.129E-03 1350.8426 + 30 -552.032871 0.667E-03 0.426320 0.372E-02 0.014684 0.125E-03 1394.3345 + 31 -552.033022 0.667E-03 0.427155 0.370E-02 0.014711 0.126E-03 1404.0347 + 32 -552.033128 0.654E-03 0.427632 0.362E-02 0.014735 0.124E-03 1453.1312 + 33 -552.033176 0.636E-03 0.427800 0.351E-02 0.014746 0.121E-03 1468.9336 + 34 -552.033362 0.637E-03 0.428868 0.351E-02 0.014780 0.121E-03 1518.8658 + 35 -552.033353 0.618E-03 0.428840 0.340E-02 0.014778 0.118E-03 1535.5290 + 36 -552.033669 0.679E-03 0.430531 0.370E-02 0.014837 0.130E-03 1552.3214 + 37 -552.033480 0.688E-03 0.429526 0.373E-02 0.014801 0.131E-03 1564.0022 + 38 -552.033500 0.670E-03 0.429481 0.363E-02 0.014811 0.128E-03 1574.7106 + 39 -552.033525 0.650E-03 0.429669 0.352E-02 0.014814 0.125E-03 1584.9510 + 40 -552.033505 0.634E-03 0.429609 0.343E-02 0.014808 0.122E-03 1598.6971 + 41 -552.033535 0.619E-03 0.429660 0.335E-02 0.014816 0.119E-03 1640.9979 + 42 -552.033527 0.604E-03 0.429673 0.326E-02 0.014814 0.116E-03 1672.0608 + 43 -552.033458 0.593E-03 0.429320 0.321E-02 0.014799 0.114E-03 1707.5228 + 44 -552.033390 0.583E-03 0.429073 0.314E-02 0.014783 0.113E-03 1718.6287 + 45 -552.033236 0.591E-03 0.428169 0.320E-02 0.014757 0.113E-03 1736.0791 + 46 -552.033246 0.583E-03 0.428192 0.316E-02 0.014759 0.112E-03 1740.5131 + 47 -552.033425 0.598E-03 0.429166 0.324E-02 0.014794 0.115E-03 1783.6396 + 48 -552.033310 0.591E-03 0.428380 0.322E-02 0.014778 0.113E-03 1797.5080 + 49 -552.033390 0.585E-03 0.428769 0.318E-02 0.014796 0.112E-03 1808.2296 + 50 -552.033347 0.575E-03 0.428516 0.313E-02 0.014788 0.110E-03 1824.5486 + 51 -552.033446 0.572E-03 0.428968 0.310E-02 0.014811 0.110E-03 1837.0193 + 52 -552.033365 0.568E-03 0.428549 0.307E-02 0.014794 0.110E-03 1857.7265 + 53 -552.033468 0.566E-03 0.429149 0.307E-02 0.014813 0.109E-03 1864.0038 + 54 -552.033594 0.570E-03 0.429844 0.309E-02 0.014836 0.110E-03 1888.4317 + 55 -552.033627 0.562E-03 0.430053 0.304E-02 0.014841 0.108E-03 1910.6307 + 56 -552.033544 0.558E-03 0.429558 0.303E-02 0.014827 0.107E-03 1916.8922 + 58 -552.033441 0.545E-03 0.429134 0.295E-02 0.014802 0.105E-03 1933.9248 + 59 -552.033414 0.536E-03 0.428890 0.291E-02 0.014800 0.103E-03 1937.4925 + 60 -552.033421 0.527E-03 0.428928 0.286E-02 0.014801 0.102E-03 1956.3563 + 61 -552.033437 0.516E-03 0.429004 0.279E-02 0.014804 0.997E-04 1959.9007 + 62 -552.033542 0.519E-03 0.429670 0.283E-02 0.014822 0.997E-04 1971.6319 + 63 -552.033611 0.515E-03 0.430105 0.282E-02 0.014834 0.988E-04 1992.2873 + 64 -552.033542 0.512E-03 0.429782 0.279E-02 0.014819 0.984E-04 1999.7992 + 65 -552.033612 0.508E-03 0.430239 0.279E-02 0.014829 0.974E-04 2000.9206 + 66 -552.033554 0.504E-03 0.429925 0.276E-02 0.014818 0.966E-04 2006.4776 + 67 -552.033591 0.498E-03 0.430012 0.272E-02 0.014829 0.958E-04 2017.5498 + 68 -552.033562 0.494E-03 0.429774 0.271E-02 0.014826 0.948E-04 2028.5929 + 69 -552.033576 0.487E-03 0.429855 0.267E-02 0.014829 0.935E-04 2039.1960 + 70 -552.033568 0.480E-03 0.429773 0.263E-02 0.014829 0.922E-04 2041.7960 + 71 -552.033508 0.477E-03 0.429455 0.261E-02 0.014817 0.916E-04 2063.4602 + 73 -552.033636 0.476E-03 0.430042 0.259E-02 0.014844 0.922E-04 2071.2504 + 74 -552.033581 0.473E-03 0.429769 0.257E-02 0.014833 0.916E-04 2097.9905 + 75 -552.033609 0.467E-03 0.429913 0.254E-02 0.014838 0.905E-04 2099.4806 + 76 -552.033643 0.462E-03 0.430134 0.251E-02 0.014843 0.895E-04 2111.9417 + 77 -552.033613 0.459E-03 0.430036 0.248E-02 0.014836 0.893E-04 2129.5762 + 78 -552.033584 0.454E-03 0.429812 0.246E-02 0.014833 0.883E-04 2142.7555 + 79 -552.033544 0.450E-03 0.429513 0.245E-02 0.014827 0.873E-04 2148.1331 + 80 -552.033528 0.445E-03 0.429436 0.242E-02 0.014824 0.863E-04 2172.5502 + 81 -552.033493 0.441E-03 0.429266 0.239E-02 0.014817 0.854E-04 2175.7610 + 82 -552.033439 0.439E-03 0.429001 0.238E-02 0.014806 0.851E-04 2193.4763 + 83 -552.033385 0.437E-03 0.428688 0.237E-02 0.014796 0.847E-04 2197.7292 + 84 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0.014865 0.363E-04 4056.4417 + 461 -552.033672 0.187E-03 0.429879 0.103E-02 0.014862 0.360E-04 4057.4575 + 462 -552.033676 0.187E-03 0.429910 0.102E-02 0.014863 0.359E-04 4071.6986 + 463 -552.033683 0.186E-03 0.429944 0.102E-02 0.014864 0.359E-04 4074.1475 + 466 -552.033716 0.185E-03 0.430139 0.101E-02 0.014870 0.356E-04 4075.4876 + 467 -552.033717 0.185E-03 0.430146 0.101E-02 0.014870 0.356E-04 4079.5398 + 468 -552.033732 0.185E-03 0.430209 0.101E-02 0.014874 0.357E-04 4080.6118 + 470 -552.033728 0.184E-03 0.430202 0.101E-02 0.014872 0.356E-04 4084.5328 + 474 -552.033743 0.184E-03 0.430285 0.100E-02 0.014875 0.354E-04 4097.5955 + 475 -552.033735 0.183E-03 0.430242 0.100E-02 0.014873 0.354E-04 4099.8039 + 477 -552.033732 0.183E-03 0.430239 0.100E-02 0.014872 0.353E-04 4101.0507 + 479 -552.033722 0.182E-03 0.430193 0.997E-03 0.014870 0.351E-04 4107.2409 + 480 -552.033711 0.182E-03 0.430140 0.996E-03 0.014868 0.351E-04 4108.4820 + 481 -552.033716 0.182E-03 0.430173 0.995E-03 0.014869 0.351E-04 4111.7812 + 484 -552.033748 0.182E-03 0.430327 0.993E-03 0.014876 0.351E-04 4113.5070 + 485 -552.033738 0.182E-03 0.430272 0.992E-03 0.014873 0.351E-04 4127.1683 + 486 -552.033727 0.182E-03 0.430223 0.992E-03 0.014871 0.351E-04 4128.9016 + 487 -552.033729 0.181E-03 0.430234 0.990E-03 0.014871 0.350E-04 4133.1584 + 488 -552.033726 0.181E-03 0.430218 0.988E-03 0.014871 0.349E-04 4134.3813 + 489 -552.033720 0.181E-03 0.430185 0.986E-03 0.014870 0.349E-04 4138.9288 + 492 -552.033725 0.180E-03 0.430216 0.982E-03 0.014871 0.347E-04 4143.1736 + 493 -552.033739 0.180E-03 0.430302 0.984E-03 0.014873 0.348E-04 4154.8342 + 494 -552.033729 0.180E-03 0.430252 0.983E-03 0.014871 0.347E-04 4157.4744 + 495 -552.033726 0.180E-03 0.430223 0.982E-03 0.014871 0.347E-04 4161.6684 + 496 -552.033722 0.179E-03 0.430202 0.980E-03 0.014870 0.346E-04 4162.8810 + 497 -552.033719 0.179E-03 0.430200 0.978E-03 0.014869 0.346E-04 4166.3810 + 502 -552.033769 0.179E-03 0.430445 0.978E-03 0.014880 0.345E-04 4167.6749 + 505 -552.033770 0.178E-03 0.430450 0.973E-03 0.014880 0.343E-04 4184.0801 + 511 -552.033769 0.176E-03 0.430420 0.964E-03 0.014881 0.340E-04 4191.0788 + 513 -552.033783 0.176E-03 0.430512 0.962E-03 0.014883 0.339E-04 4194.5069 + 520 -552.033760 0.174E-03 0.430395 0.954E-03 0.014878 0.336E-04 4208.4660 + 521 -552.033757 0.174E-03 0.430389 0.952E-03 0.014877 0.335E-04 4209.7726 + 522 -552.033750 0.174E-03 0.430357 0.951E-03 0.014876 0.335E-04 4211.0210 + 523 -552.033751 0.173E-03 0.430371 0.949E-03 0.014876 0.334E-04 4212.1346 + 525 -552.033763 0.173E-03 0.430443 0.947E-03 0.014878 0.334E-04 4216.7507 + 526 -552.033773 0.173E-03 0.430477 0.946E-03 0.014880 0.334E-04 4218.5142 + 528 -552.033750 0.173E-03 0.430357 0.946E-03 0.014876 0.334E-04 4222.6168 + 532 -552.033755 0.172E-03 0.430385 0.940E-03 0.014877 0.332E-04 4237.7645 + 534 -552.033774 0.172E-03 0.430476 0.941E-03 0.014881 0.332E-04 4239.0822 + 535 -552.033774 0.172E-03 0.430468 0.939E-03 0.014881 0.332E-04 4243.6912 + 536 -552.033768 0.172E-03 0.430434 0.938E-03 0.014880 0.331E-04 4245.9294 + 538 -552.033759 0.171E-03 0.430387 0.936E-03 0.014878 0.330E-04 4249.1527 + 541 -552.033733 0.170E-03 0.430288 0.933E-03 0.014872 0.328E-04 4254.9172 + 544 -552.033746 0.170E-03 0.430374 0.929E-03 0.014874 0.327E-04 4266.6184 + 545 -552.033737 0.170E-03 0.430314 0.929E-03 0.014872 0.327E-04 4271.6074 + 546 -552.033735 0.169E-03 0.430318 0.928E-03 0.014872 0.326E-04 4273.0296 + 548 -552.033737 0.169E-03 0.430312 0.925E-03 0.014873 0.325E-04 4278.3189 + 553 -552.033727 0.167E-03 0.430277 0.917E-03 0.014870 0.322E-04 4281.0308 + 554 -552.033716 0.167E-03 0.430214 0.918E-03 0.014868 0.322E-04 4291.5531 + 555 -552.033718 0.167E-03 0.430218 0.916E-03 0.014869 0.322E-04 4294.4694 + 556 -552.033729 0.167E-03 0.430272 0.916E-03 0.014871 0.322E-04 4299.2862 + 557 -552.033714 0.168E-03 0.430184 0.919E-03 0.014868 0.323E-04 4304.4988 + 558 -552.033711 0.167E-03 0.430165 0.917E-03 0.014868 0.322E-04 4305.9123 + 560 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0.163E-03 0.430024 0.896E-03 0.014862 0.314E-04 4372.3394 + 582 -552.033672 0.163E-03 0.429972 0.894E-03 0.014860 0.314E-04 4375.3586 + 583 -552.033667 0.163E-03 0.429954 0.892E-03 0.014859 0.313E-04 4380.5452 + 584 -552.033667 0.163E-03 0.429953 0.891E-03 0.014859 0.313E-04 4383.5403 + 585 -552.033660 0.162E-03 0.429912 0.890E-03 0.014858 0.312E-04 4388.1106 + 589 -552.033672 0.161E-03 0.429991 0.886E-03 0.014859 0.310E-04 4392.7713 + 590 -552.033680 0.161E-03 0.430033 0.886E-03 0.014861 0.310E-04 4399.7509 + 592 -552.033683 0.161E-03 0.430048 0.883E-03 0.014862 0.309E-04 4404.2828 + 593 -552.033686 0.161E-03 0.430066 0.881E-03 0.014862 0.309E-04 4408.8888 + 594 -552.033682 0.160E-03 0.430044 0.880E-03 0.014861 0.308E-04 4411.5494 + 595 -552.033677 0.160E-03 0.430023 0.879E-03 0.014860 0.308E-04 4416.4475 + 600 -552.033674 0.160E-03 0.430012 0.877E-03 0.014860 0.308E-04 4417.7370 + 602 -552.033664 0.160E-03 0.429955 0.875E-03 0.014858 0.307E-04 4433.8466 + 606 -552.033656 0.159E-03 0.429912 0.871E-03 0.014856 0.305E-04 4436.9790 + 607 -552.033660 0.159E-03 0.429923 0.869E-03 0.014857 0.305E-04 4438.2440 + 608 -552.033676 0.159E-03 0.430006 0.872E-03 0.014860 0.306E-04 4444.1576 + 612 -552.033689 0.159E-03 0.430084 0.870E-03 0.014863 0.305E-04 4457.4336 + 614 -552.033696 0.159E-03 0.430111 0.870E-03 0.014864 0.305E-04 4459.8149 + 616 -552.033695 0.159E-03 0.430102 0.870E-03 0.014864 0.305E-04 4463.4985 + 617 -552.033695 0.158E-03 0.430096 0.869E-03 0.014864 0.305E-04 4465.0711 + 619 -552.033699 0.158E-03 0.430124 0.867E-03 0.014865 0.304E-04 4471.8398 + 624 -552.033704 0.157E-03 0.430135 0.863E-03 0.014866 0.303E-04 4482.1171 + 625 -552.033695 0.157E-03 0.430078 0.863E-03 0.014865 0.303E-04 4489.4264 + 627 -552.033692 0.157E-03 0.430067 0.861E-03 0.014864 0.302E-04 4493.0554 + 630 -552.033675 0.157E-03 0.429981 0.859E-03 0.014861 0.302E-04 4501.1876 + 631 -552.033684 0.157E-03 0.430026 0.858E-03 0.014862 0.302E-04 4510.9385 + 638 -552.033660 0.155E-03 0.429895 0.852E-03 0.014858 0.299E-04 4513.9171 + 642 -552.033664 0.155E-03 0.429924 0.848E-03 0.014858 0.298E-04 4515.2547 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.485839974670192E-002 + ------- + +.. >>>>> [ RES MEM : 10.576309 GB ] [ VIRT MEM : 22.714008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7362.750966 s ] [ CPU TIME: 915641.514783 s ] <<<<< .. + +* Number of generators 5242875 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.576309 GB ] [ VIRT MEM : 22.714008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7362.848518 s ] [ CPU TIME: 915641.612191 s ] <<<<< .. + +* Number of selectors 5242875 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8913546743859440 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.95521268 +# PT2 -0.07845113 0.00015464 +# rPT2 -0.07730254 0.00015238 +# +# E+PT2 -552.03366380 0.00015464 +# E+rPT2 -552.03251521 0.00015238 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 6.328544669895229E-003 + E = -551.955212676624 + Variance = 0.429924281950309 +/- 8.479954910278979E-004 + PT norm = 0.121895035775465 +/- 1.220791129546660E-004 + PT2 = -7.845112816214067E-002 +/- 1.546448404325989E-004 + rPT2 = -7.730253617817151E-002 +/- 1.523807069746840E-004 + E+PT2 = -552.033663804786 +/- 1.546448404325989E-004 + E+rPT2 = -552.032515212802 +/- 1.523807069746840E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.61185920314 + Vee = 404.052948116621 + Vecp = 0.000000000000000E+000 + T = 551.903047760814 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0855 -552.04921949 + -0.0931 -552.05074786 + -0.1014 -552.04906481 + -0.1100 -552.04922863 + -0.1217 -552.04849700 + -0.1396 -552.04868440 + -0.1688 -552.04890614 + =========== =================== + +* Number of unique alpha determinants 429912 +* Number of unique beta determinants 429826 + +.. >>>>> [ RES MEM : 7.025280 GB ] [ VIRT MEM : 19.880962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7419.872540 s ] [ CPU TIME: 921530.918330 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 16.94422328844666 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9552126766 0.006329 0.223E-02 + 1 -551.9652555363 0.006466 0.182E-03 + 2 -551.9654271131 0.006353 0.111E-04 + 3 -551.9654536041 0.006355 0.152E-05 + 4 -551.9654576129 0.006354 0.277E-06 + 5 -551.9654582960 0.006341 0.424E-07 + 6 -551.9654584083 0.006334 0.847E-08 + 7 -551.9654584308 0.006332 0.198E-08 + 8 -551.9654584357 0.006331 0.409E-09 + 9 -551.9654584368 0.006331 0.784E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.435024 GB ] [ VIRT MEM : 33.888783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7791.819088 s ] [ CPU TIME: 962013.860326 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.888092 GB ] [ VIRT MEM : 19.709076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7792.815113 s ] [ CPU TIME: 962017.951572 s ] <<<<< .. + +* Energy of state 1 -551.9654584367794 +* S^2 of state 1 0.6330644983834054E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.878540 GB ] [ VIRT MEM : 19.709076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7847.048420 s ] [ CPU TIME: 962638.164407 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.672451 GB ] [ VIRT MEM : 18.806744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7850.284671 s ] [ CPU TIME: 962826.410268 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9654584367794 + +.. >>>>> [ RES MEM : 8.323761 GB ] [ VIRT MEM : 20.580200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7855.833903 s ] [ CPU TIME: 963421.245198 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.323761 GB ] [ VIRT MEM : 20.580200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7856.061069 s ] [ CPU TIME: 963421.472196 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 950 +* Number of tasks 11536055 +* Number of fragmented tasks 17976 +* Number of threads for PT2 128 +* Memory (Gb) 49.07123578999192 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.034956 0.878E-03 0.388909 0.644E-02 0.012865 0.123E-03 704.5462 + 4 -552.035684 0.998E-03 0.392101 0.555E-02 0.013025 0.198E-03 866.1974 + 5 -552.035736 0.757E-03 0.393314 0.437E-02 0.012995 0.154E-03 1030.8900 + 6 -552.035351 0.733E-03 0.391537 0.396E-02 0.012911 0.154E-03 1188.2667 + 7 -552.035986 0.904E-03 0.396217 0.591E-02 0.012993 0.154E-03 1316.6869 + 8 -552.035541 0.911E-03 0.393241 0.599E-02 0.012929 0.149E-03 1467.4636 + 9 -552.035325 0.835E-03 0.392531 0.533E-02 0.012872 0.144E-03 1618.0925 + 10 -552.035880 0.938E-03 0.395123 0.545E-02 0.012998 0.182E-03 1654.2355 + 11 -552.036172 0.898E-03 0.396255 0.505E-02 0.013066 0.179E-03 1688.6774 + 12 -552.036097 0.821E-03 0.395400 0.469E-02 0.013069 0.163E-03 1787.8466 + 13 -552.036130 0.755E-03 0.395510 0.430E-02 0.013078 0.150E-03 1843.3127 + 14 -552.036226 0.707E-03 0.396523 0.415E-02 0.013080 0.138E-03 1945.0271 + 15 -552.036206 0.658E-03 0.396194 0.387E-02 0.013082 0.128E-03 2028.0433 + 16 -552.036418 0.651E-03 0.397660 0.391E-02 0.013113 0.124E-03 2035.4310 + 17 -552.036820 0.735E-03 0.400250 0.452E-02 0.013176 0.133E-03 2064.3238 + 18 -552.037217 0.801E-03 0.402367 0.477E-02 0.013254 0.148E-03 2158.6550 + 19 -552.036999 0.789E-03 0.401712 0.456E-02 0.013197 0.151E-03 2278.7124 + 20 -552.036610 0.846E-03 0.399845 0.472E-02 0.013117 0.165E-03 2402.1693 + 21 -552.036316 0.857E-03 0.398478 0.469E-02 0.013055 0.169E-03 2424.5307 + 22 -552.036166 0.830E-03 0.397722 0.454E-02 0.013024 0.163E-03 2467.1713 + 23 -552.035896 0.839E-03 0.396184 0.460E-02 0.012976 0.163E-03 2492.7017 + 24 -552.035623 0.849E-03 0.394607 0.469E-02 0.012927 0.164E-03 2566.7114 + 25 -552.035488 0.825E-03 0.394048 0.453E-02 0.012899 0.160E-03 2611.0745 + 26 -552.035791 0.849E-03 0.395622 0.463E-02 0.012958 0.165E-03 2634.9403 + 27 -552.035598 0.839E-03 0.394330 0.464E-02 0.012928 0.161E-03 2741.1973 + 28 -552.035433 0.826E-03 0.393375 0.457E-02 0.012898 0.158E-03 2845.1310 + 29 -552.035273 0.813E-03 0.392286 0.455E-02 0.012875 0.154E-03 2943.3640 + 30 -552.035080 0.809E-03 0.391205 0.452E-02 0.012840 0.153E-03 3035.5806 + 31 -552.035042 0.781E-03 0.391036 0.436E-02 0.012832 0.148E-03 3068.9100 + 32 -552.034999 0.757E-03 0.390785 0.423E-02 0.012825 0.144E-03 3155.5907 + 33 -552.034911 0.739E-03 0.390219 0.414E-02 0.012810 0.140E-03 3202.3903 + 34 -552.035039 0.732E-03 0.390998 0.412E-02 0.012830 0.138E-03 3304.9733 + 35 -552.035140 0.718E-03 0.391662 0.405E-02 0.012848 0.135E-03 3354.7495 + 36 -552.035247 0.706E-03 0.392332 0.400E-02 0.012864 0.132E-03 3386.4024 + 37 -552.035194 0.688E-03 0.391862 0.392E-02 0.012860 0.128E-03 3418.6576 + 38 -552.035248 0.672E-03 0.392058 0.382E-02 0.012873 0.125E-03 3434.6507 + 39 -552.035402 0.673E-03 0.392901 0.382E-02 0.012902 0.126E-03 3462.7083 + 40 -552.035480 0.660E-03 0.393254 0.373E-02 0.012920 0.124E-03 3507.6268 + 41 -552.035610 0.657E-03 0.394023 0.372E-02 0.012942 0.123E-03 3580.9067 + 42 -552.035621 0.641E-03 0.394186 0.363E-02 0.012942 0.120E-03 3657.1335 + 43 -552.035875 0.677E-03 0.395484 0.377E-02 0.012995 0.129E-03 3746.1603 + 44 -552.035878 0.661E-03 0.395466 0.368E-02 0.012996 0.126E-03 3768.4835 + 45 -552.035792 0.652E-03 0.395142 0.361E-02 0.012976 0.125E-03 3809.7571 + 46 -552.035763 0.637E-03 0.395058 0.353E-02 0.012970 0.122E-03 3828.1492 + 47 -552.035568 0.654E-03 0.394001 0.362E-02 0.012933 0.125E-03 3907.3268 + 48 -552.035673 0.649E-03 0.394432 0.357E-02 0.012957 0.124E-03 3947.6042 + 49 -552.035746 0.640E-03 0.394792 0.350E-02 0.012971 0.123E-03 3977.1575 + 50 -552.035680 0.631E-03 0.394414 0.345E-02 0.012959 0.121E-03 4013.4508 + 51 -552.035617 0.621E-03 0.394024 0.341E-02 0.012948 0.119E-03 4042.5252 + 52 -552.035624 0.609E-03 0.394030 0.334E-02 0.012951 0.117E-03 4080.6689 + 53 -552.035642 0.599E-03 0.394166 0.328E-02 0.012953 0.115E-03 4102.1392 + 54 -552.035659 0.588E-03 0.394436 0.323E-02 0.012951 0.113E-03 4133.4925 + 55 -552.035684 0.577E-03 0.394586 0.317E-02 0.012955 0.111E-03 4165.2169 + 56 -552.035706 0.567E-03 0.394740 0.312E-02 0.012958 0.109E-03 4190.3892 + 58 -552.035625 0.551E-03 0.394274 0.303E-02 0.012943 0.105E-03 4225.3209 + 59 -552.035647 0.542E-03 0.394323 0.298E-02 0.012950 0.104E-03 4232.0442 + 60 -552.035593 0.535E-03 0.394147 0.294E-02 0.012936 0.103E-03 4254.1201 + 61 -552.035562 0.527E-03 0.394005 0.289E-02 0.012930 0.102E-03 4284.3719 + 62 -552.035541 0.519E-03 0.393891 0.285E-02 0.012925 0.999E-04 4310.6271 + 63 -552.035551 0.511E-03 0.393892 0.280E-02 0.012929 0.984E-04 4350.3075 + 64 -552.035612 0.506E-03 0.394185 0.276E-02 0.012942 0.977E-04 4366.5575 + 65 -552.035651 0.499E-03 0.394252 0.272E-02 0.012953 0.969E-04 4383.0610 + 66 -552.035666 0.492E-03 0.394304 0.268E-02 0.012957 0.955E-04 4387.6912 + 67 -552.035743 0.490E-03 0.394688 0.267E-02 0.012973 0.953E-04 4420.9867 + 68 -552.035693 0.486E-03 0.394532 0.263E-02 0.012960 0.948E-04 4431.6845 + 69 -552.035633 0.482E-03 0.394202 0.262E-02 0.012949 0.941E-04 4462.5301 + 70 -552.035507 0.488E-03 0.393473 0.264E-02 0.012926 0.951E-04 4478.2570 + 71 -552.035578 0.486E-03 0.393949 0.265E-02 0.012937 0.943E-04 4517.5965 + 72 -552.035514 0.484E-03 0.393548 0.264E-02 0.012927 0.936E-04 4520.6950 + 73 -552.035599 0.485E-03 0.393952 0.264E-02 0.012945 0.941E-04 4546.7917 + 74 -552.035627 0.480E-03 0.394172 0.262E-02 0.012948 0.930E-04 4588.8073 + 75 -552.035691 0.478E-03 0.394504 0.261E-02 0.012960 0.926E-04 4607.1036 + 76 -552.035696 0.472E-03 0.394495 0.257E-02 0.012962 0.914E-04 4630.4068 + 77 -552.035718 0.466E-03 0.394672 0.255E-02 0.012964 0.902E-04 4666.7134 + 78 -552.035742 0.461E-03 0.394816 0.252E-02 0.012969 0.892E-04 4696.9181 + 79 -552.035672 0.460E-03 0.394502 0.251E-02 0.012953 0.893E-04 4707.1511 + 80 -552.035609 0.459E-03 0.394230 0.249E-02 0.012940 0.893E-04 4749.8636 + 81 -552.035618 0.453E-03 0.394246 0.246E-02 0.012943 0.882E-04 4771.8197 + 82 -552.035653 0.451E-03 0.394440 0.245E-02 0.012948 0.876E-04 4804.1671 + 83 -552.035650 0.446E-03 0.394364 0.242E-02 0.012950 0.866E-04 4810.1175 + 84 -552.035609 0.442E-03 0.394083 0.241E-02 0.012944 0.857E-04 4837.5053 + 85 -552.035594 0.437E-03 0.394000 0.238E-02 0.012942 0.847E-04 4862.8999 + 86 -552.035592 0.432E-03 0.393997 0.235E-02 0.012940 0.837E-04 4896.6940 + 87 -552.035556 0.429E-03 0.393804 0.233E-02 0.012934 0.830E-04 4931.2577 + 88 -552.035461 0.434E-03 0.393281 0.237E-02 0.012916 0.840E-04 4932.7779 + 89 -552.035524 0.434E-03 0.393650 0.237E-02 0.012926 0.837E-04 4958.4570 + 90 -552.035518 0.429E-03 0.393628 0.234E-02 0.012925 0.828E-04 4978.5775 + 91 -552.035469 0.427E-03 0.393338 0.233E-02 0.012917 0.827E-04 5012.1678 + 92 -552.035411 0.427E-03 0.392986 0.233E-02 0.012907 0.824E-04 5034.2657 + 93 -552.035389 0.423E-03 0.392826 0.231E-02 0.012904 0.815E-04 5063.5907 + 94 -552.035452 0.423E-03 0.393228 0.232E-02 0.012913 0.812E-04 5078.3177 + 95 -552.035490 0.420E-03 0.393419 0.230E-02 0.012921 0.807E-04 5094.9679 + 96 -552.035555 0.421E-03 0.393689 0.229E-02 0.012937 0.814E-04 5117.2028 + 97 -552.035516 0.418E-03 0.393545 0.227E-02 0.012927 0.811E-04 5147.6837 + 98 -552.035475 0.416E-03 0.393253 0.227E-02 0.012921 0.805E-04 5166.8780 + 99 -552.035542 0.417E-03 0.393571 0.227E-02 0.012935 0.809E-04 5171.2985 + 100 -552.035512 0.414E-03 0.393454 0.225E-02 0.012929 0.804E-04 5196.1850 + 101 -552.035524 0.409E-03 0.393584 0.223E-02 0.012929 0.792E-04 5214.7753 + 102 -552.035589 0.410E-03 0.393932 0.223E-02 0.012941 0.795E-04 5227.5665 + 103 -552.035551 0.408E-03 0.393681 0.222E-02 0.012935 0.789E-04 5248.8242 + 104 -552.035633 0.412E-03 0.394206 0.226E-02 0.012948 0.792E-04 5275.5300 + 105 -552.035633 0.408E-03 0.394235 0.224E-02 0.012948 0.785E-04 5304.0915 + 107 -552.035513 0.410E-03 0.393613 0.225E-02 0.012924 0.785E-04 5315.2549 + 109 -552.035481 0.403E-03 0.393385 0.222E-02 0.012919 0.771E-04 5328.1329 + 110 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0.378E-03 0.392633 0.211E-02 0.012896 0.715E-04 5584.5143 + 125 -552.035367 0.375E-03 0.392734 0.210E-02 0.012899 0.710E-04 5606.3927 + 126 -552.035481 0.389E-03 0.393304 0.216E-02 0.012922 0.740E-04 5632.3051 + 127 -552.035409 0.393E-03 0.392902 0.218E-02 0.012908 0.747E-04 5640.5346 + 128 -552.035450 0.392E-03 0.393161 0.218E-02 0.012915 0.744E-04 5677.4531 + 129 -552.035485 0.391E-03 0.393353 0.217E-02 0.012922 0.741E-04 5680.5056 + 131 -552.035496 0.388E-03 0.393500 0.217E-02 0.012921 0.731E-04 5703.4054 + 132 -552.035512 0.385E-03 0.393581 0.215E-02 0.012924 0.726E-04 5708.4746 + 133 -552.035478 0.384E-03 0.393389 0.214E-02 0.012918 0.724E-04 5709.7847 + 134 -552.035437 0.383E-03 0.393165 0.214E-02 0.012910 0.722E-04 5728.0668 + 135 -552.035409 0.381E-03 0.393022 0.213E-02 0.012905 0.719E-04 5734.4300 + 136 -552.035403 0.378E-03 0.392962 0.211E-02 0.012904 0.714E-04 5757.8120 + 137 -552.035405 0.376E-03 0.392993 0.210E-02 0.012904 0.708E-04 5781.8739 + 138 -552.035430 0.374E-03 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0.884E-03 0.012838 0.297E-04 10344.7809 + 693 -552.035167 0.158E-03 0.392383 0.880E-03 0.012837 0.296E-04 10351.4475 + 694 -552.035165 0.157E-03 0.392374 0.879E-03 0.012837 0.296E-04 10353.2559 + 698 -552.035158 0.157E-03 0.392346 0.875E-03 0.012835 0.294E-04 10366.2894 + 700 -552.035166 0.156E-03 0.392383 0.873E-03 0.012837 0.294E-04 10380.0452 + 701 -552.035177 0.157E-03 0.392447 0.874E-03 0.012839 0.294E-04 10384.8326 + 704 -552.035171 0.156E-03 0.392419 0.870E-03 0.012838 0.293E-04 10392.4186 + 706 -552.035178 0.156E-03 0.392468 0.869E-03 0.012839 0.293E-04 10399.1276 + 707 -552.035172 0.156E-03 0.392446 0.868E-03 0.012838 0.292E-04 10400.7521 + 709 -552.035169 0.155E-03 0.392434 0.866E-03 0.012837 0.292E-04 10414.4793 + 711 -552.035172 0.155E-03 0.392447 0.864E-03 0.012837 0.291E-04 10431.1454 + 713 -552.035195 0.155E-03 0.392586 0.862E-03 0.012841 0.291E-04 10440.4746 + 714 -552.035191 0.154E-03 0.392570 0.861E-03 0.012841 0.290E-04 10442.2451 + 715 -552.035196 0.154E-03 0.392597 0.860E-03 0.012841 0.290E-04 10448.3420 + 718 -552.035195 0.154E-03 0.392577 0.858E-03 0.012841 0.290E-04 10461.9519 + 719 -552.035188 0.154E-03 0.392542 0.858E-03 0.012840 0.290E-04 10478.4464 + 723 -552.035182 0.154E-03 0.392495 0.856E-03 0.012839 0.289E-04 10484.1309 + 724 -552.035189 0.154E-03 0.392520 0.855E-03 0.012841 0.289E-04 10487.3011 + 725 -552.035185 0.153E-03 0.392491 0.854E-03 0.012840 0.289E-04 10496.4372 + 734 -552.035204 0.152E-03 0.392604 0.845E-03 0.012844 0.286E-04 10508.7259 + 735 -552.035197 0.152E-03 0.392566 0.845E-03 0.012842 0.286E-04 10529.3836 + 738 -552.035218 0.152E-03 0.392687 0.845E-03 0.012846 0.285E-04 10531.0760 + 739 -552.035213 0.152E-03 0.392657 0.844E-03 0.012845 0.285E-04 10535.9158 + 741 -552.035206 0.151E-03 0.392618 0.843E-03 0.012844 0.285E-04 10544.0783 + 742 -552.035212 0.151E-03 0.392653 0.842E-03 0.012845 0.284E-04 10555.4509 + 746 -552.035221 0.151E-03 0.392701 0.839E-03 0.012847 0.284E-04 10577.5993 + 747 -552.035230 0.151E-03 0.392749 0.840E-03 0.012849 0.284E-04 10591.1660 + 751 -552.035238 0.150E-03 0.392788 0.836E-03 0.012850 0.282E-04 10607.5728 + 759 -552.035229 0.149E-03 0.392743 0.829E-03 0.012849 0.280E-04 10608.8390 + 760 -552.035225 0.149E-03 0.392724 0.828E-03 0.012848 0.280E-04 10624.3257 + 761 -552.035219 0.149E-03 0.392693 0.828E-03 0.012847 0.280E-04 10630.0200 + 764 -552.035216 0.148E-03 0.392674 0.825E-03 0.012846 0.279E-04 10638.8620 + 768 -552.035212 0.148E-03 0.392664 0.824E-03 0.012845 0.278E-04 10654.9622 + 770 -552.035200 0.148E-03 0.392606 0.823E-03 0.012843 0.278E-04 10668.3153 + 772 -552.035189 0.148E-03 0.392537 0.822E-03 0.012841 0.278E-04 10677.0772 + 774 -552.035190 0.147E-03 0.392537 0.820E-03 0.012841 0.277E-04 10684.6584 + 779 -552.035175 0.147E-03 0.392468 0.818E-03 0.012838 0.276E-04 10702.6589 + 785 -552.035172 0.146E-03 0.392457 0.813E-03 0.012837 0.274E-04 10716.1290 + 786 -552.035168 0.146E-03 0.392432 0.812E-03 0.012836 0.274E-04 10732.6785 + 795 -552.035142 0.145E-03 0.392290 0.808E-03 0.012832 0.272E-04 10751.2808 + 797 -552.035157 0.145E-03 0.392371 0.810E-03 0.012834 0.273E-04 10763.5034 + 799 -552.035156 0.145E-03 0.392365 0.808E-03 0.012834 0.272E-04 10771.7757 + 800 -552.035150 0.145E-03 0.392337 0.807E-03 0.012833 0.272E-04 10781.8227 + 801 -552.035142 0.145E-03 0.392299 0.807E-03 0.012832 0.272E-04 10783.0907 + 804 -552.035149 0.145E-03 0.392321 0.808E-03 0.012833 0.273E-04 10798.8804 + 805 -552.035145 0.145E-03 0.392298 0.807E-03 0.012832 0.272E-04 10809.0461 + 806 -552.035140 0.145E-03 0.392279 0.806E-03 0.012831 0.272E-04 10812.8940 + 807 -552.035154 0.145E-03 0.392346 0.808E-03 0.012834 0.273E-04 10816.3936 + 808 -552.035160 0.145E-03 0.392368 0.807E-03 0.012836 0.273E-04 10822.0592 + 812 -552.035153 0.145E-03 0.392331 0.806E-03 0.012835 0.273E-04 10825.2489 + 814 -552.035145 0.145E-03 0.392290 0.804E-03 0.012833 0.273E-04 10831.0433 + 821 -552.035127 0.144E-03 0.392192 0.800E-03 0.012829 0.271E-04 10846.0180 + 824 -552.035120 0.144E-03 0.392151 0.797E-03 0.012828 0.270E-04 10856.8170 + 826 -552.035124 0.143E-03 0.392173 0.796E-03 0.012829 0.270E-04 10863.9114 + 828 -552.035124 0.143E-03 0.392167 0.796E-03 0.012829 0.270E-04 10872.6562 + 830 -552.035123 0.143E-03 0.392153 0.794E-03 0.012829 0.270E-04 10876.9998 + 831 -552.035132 0.143E-03 0.392204 0.794E-03 0.012831 0.270E-04 10879.1581 + 833 -552.035143 0.143E-03 0.392270 0.795E-03 0.012833 0.270E-04 10892.9042 + 835 -552.035149 0.143E-03 0.392306 0.794E-03 0.012834 0.270E-04 10910.8722 + 837 -552.035174 0.144E-03 0.392436 0.797E-03 0.012839 0.272E-04 10917.6827 + 839 -552.035167 0.144E-03 0.392403 0.796E-03 0.012837 0.271E-04 10919.3958 + 842 -552.035160 0.143E-03 0.392361 0.794E-03 0.012836 0.271E-04 10923.8508 + 843 -552.035152 0.143E-03 0.392324 0.794E-03 0.012834 0.271E-04 10926.4283 + 846 -552.035161 0.143E-03 0.392385 0.794E-03 0.012836 0.271E-04 10940.4864 + 850 -552.035152 0.143E-03 0.392335 0.791E-03 0.012834 0.270E-04 10950.0558 + 851 -552.035152 0.143E-03 0.392334 0.790E-03 0.012834 0.269E-04 10961.1319 + 856 -552.035167 0.142E-03 0.392401 0.787E-03 0.012837 0.269E-04 10966.1516 + 857 -552.035160 0.142E-03 0.392357 0.787E-03 0.012836 0.269E-04 10971.4768 + 866 -552.035180 0.141E-03 0.392438 0.782E-03 0.012841 0.267E-04 10988.2240 + 869 -552.035186 0.141E-03 0.392477 0.780E-03 0.012842 0.267E-04 10997.2183 + 870 -552.035180 0.141E-03 0.392444 0.780E-03 0.012840 0.267E-04 11001.7959 + 872 -552.035171 0.141E-03 0.392392 0.779E-03 0.012839 0.266E-04 11019.6802 + 881 -552.035175 0.140E-03 0.392409 0.773E-03 0.012840 0.264E-04 11036.5656 + 883 -552.035172 0.140E-03 0.392384 0.773E-03 0.012839 0.264E-04 11045.4653 + 884 -552.035172 0.140E-03 0.392384 0.772E-03 0.012839 0.264E-04 11053.1279 + 885 -552.035172 0.139E-03 0.392384 0.771E-03 0.012839 0.264E-04 11056.9222 + 886 -552.035177 0.139E-03 0.392422 0.768E-03 0.012840 0.263E-04 11079.3265 + 894 -552.035195 0.139E-03 0.392506 0.766E-03 0.012844 0.263E-04 11081.0463 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.284430514791828E-002 + ------- + +.. >>>>> [ RES MEM : 13.609352 GB ] [ VIRT MEM : 26.345402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18975.639297 s ] [ CPU TIME: 2374760.298433 s ] <<<<< .. + +* Number of generators 10485751 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.609352 GB ] [ VIRT MEM : 26.345402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18975.881498 s ] [ CPU TIME: 2374760.540467 s ] <<<<< .. + +* Number of selectors 10485751 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9034710628954424 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.96545844 +# PT2 -0.06973956 0.00013868 +# rPT2 -0.06885517 0.00013692 +# +# E+PT2 -552.03519800 0.00013868 +# E+rPT2 -552.03431360 0.00013692 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.330644983834054E-003 + E = -551.965458436779 + Variance = 0.392526287769709 +/- 7.655297021365201E-004 + PT norm = 0.113332718788169 +/- 1.159645350131830E-004 + PT2 = -6.973956471907224E-002 +/- 1.386788005086235E-004 + rPT2 = -6.885516793115334E-002 +/- 1.369201562409639E-004 + E+PT2 = -552.035198001498 +/- 1.386788005086235E-004 + E+rPT2 = -552.034313604711 +/- 1.369201562409639E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.62293177519 + Vee = 404.033492782524 + Vecp = 0.000000000000000E+000 + T = 551.923329906809 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0773 -552.04897244 + -0.0855 -552.04908419 + -0.0931 -552.04995741 + -0.1014 -552.04916397 + -0.1100 -552.04924739 + -0.1217 -552.04872233 + -0.1396 -552.04880040 + =========== =================== + +* Number of unique alpha determinants 716932 +* Number of unique beta determinants 716736 + +.. >>>>> [ RES MEM : 12.213730 GB ] [ VIRT MEM : 26.264034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19163.877277 s ] [ CPU TIME: 2393745.848146 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.13827233389020 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9654584368 0.006331 0.218E-02 + 1 -551.9756895314 0.006115 0.183E-03 + 2 -551.9758645636 0.006093 0.114E-04 + 3 -551.9758916718 0.006104 0.144E-05 + 4 -551.9758957115 0.006113 0.295E-06 + 5 -551.9758964672 0.006104 0.467E-07 + 6 -551.9758965972 0.006098 0.942E-08 + 7 -551.9758966233 0.006097 0.188E-08 + 8 -551.9758966281 0.006096 0.363E-09 + 9 -551.9758966290 0.006096 0.737E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.171135 GB ] [ VIRT MEM : 54.451550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20622.388411 s ] [ CPU TIME: 2549640.610738 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.077328 GB ] [ VIRT MEM : 26.092155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20624.069469 s ] [ CPU TIME: 2549642.811508 s ] <<<<< .. + +* Energy of state 1 -551.9758966290119 +* S^2 of state 1 0.6095797938665316E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.070156 GB ] [ VIRT MEM : 26.092155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20725.327457 s ] [ CPU TIME: 2550631.156080 s ] <<<<< .. + +* Number of generators 20971497 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.527988 GB ] [ VIRT MEM : 24.232815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20732.300801 s ] [ CPU TIME: 2551016.353047 s ] <<<<< .. + +* Number of selectors 20971497 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9758966290119 + +.. >>>>> [ RES MEM : 14.700581 GB ] [ VIRT MEM : 27.572666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20744.400745 s ] [ CPU TIME: 2552249.405406 s ] <<<<< .. + +* Number of generators 20971497 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.700581 GB ] [ VIRT MEM : 27.572666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20744.817897 s ] [ CPU TIME: 2552249.822333 s ] <<<<< .. + +* Number of selectors 20971497 +* pt2_n_tasks_max 950 +* Number of tasks 22034661 +* Number of fragmented tasks 18356 +* Number of threads for PT2 128 +* Memory (Gb) 50.21459468152374 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.035208 0.357E-02 0.344782 0.190E-01 0.010600 0.707E-03 1334.7705 + 4 -552.035651 0.244E-02 0.346763 0.130E-01 0.010690 0.484E-03 1663.9376 + 5 -552.037452 0.267E-02 0.358624 0.160E-01 0.010965 0.470E-03 1954.9015 + 6 -552.036698 0.229E-02 0.353951 0.138E-01 0.010831 0.404E-03 2242.2372 + 7 -552.036512 0.193E-02 0.352112 0.117E-01 0.010817 0.339E-03 2485.5366 + 8 -552.037592 0.200E-02 0.358551 0.121E-01 0.011003 0.350E-03 2785.0071 + 9 -552.037296 0.179E-02 0.356405 0.109E-01 0.010966 0.309E-03 3068.7077 + 10 -552.037919 0.172E-02 0.359344 0.101E-01 0.011097 0.307E-03 3136.2685 + 11 -552.037453 0.162E-02 0.357302 0.939E-02 0.010996 0.295E-03 3202.9067 + 12 -552.037183 0.150E-02 0.355334 0.879E-02 0.010959 0.272E-03 3420.7560 + 13 -552.036587 0.151E-02 0.352151 0.870E-02 0.010850 0.274E-03 3512.7465 + 14 -552.036254 0.143E-02 0.350193 0.828E-02 0.010788 0.261E-03 3717.2394 + 15 -552.035991 0.136E-02 0.348667 0.784E-02 0.010742 0.247E-03 3908.7119 + 16 -552.035660 0.131E-02 0.346573 0.763E-02 0.010687 0.238E-03 3973.1752 + 17 -552.036121 0.132E-02 0.348969 0.756E-02 0.010775 0.240E-03 3995.4766 + 18 -552.036464 0.129E-02 0.351488 0.757E-02 0.010822 0.231E-03 4162.4569 + 19 -552.036138 0.126E-02 0.350047 0.730E-02 0.010752 0.230E-03 4396.8449 + 20 -552.036212 0.120E-02 0.350680 0.695E-02 0.010759 0.218E-03 4636.1938 + 21 -552.036459 0.117E-02 0.352362 0.682E-02 0.010793 0.210E-03 4676.9455 + 22 -552.036233 0.113E-02 0.351111 0.662E-02 0.010751 0.204E-03 4761.4444 + 23 -552.036495 0.112E-02 0.352708 0.653E-02 0.010795 0.200E-03 4821.9001 + 24 -552.036371 0.107E-02 0.352051 0.628E-02 0.010772 0.193E-03 4934.8223 + 25 -552.036598 0.106E-02 0.353125 0.611E-02 0.010820 0.191E-03 5017.0325 + 26 -552.036438 0.103E-02 0.352119 0.595E-02 0.010794 0.185E-03 5057.1674 + 27 -552.036434 0.987E-03 0.352261 0.573E-02 0.010788 0.178E-03 5269.1250 + 28 -552.036328 0.957E-03 0.351654 0.555E-02 0.010768 0.173E-03 5475.1617 + 29 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0.353486 0.744E-03 0.010896 0.240E-04 22581.4162 + 1188 -552.036871 0.131E-03 0.353550 0.748E-03 0.010898 0.241E-04 22595.1865 + 1189 -552.036870 0.131E-03 0.353545 0.748E-03 0.010898 0.241E-04 22599.3442 + 1190 -552.036867 0.131E-03 0.353523 0.747E-03 0.010897 0.241E-04 22610.9285 + 1192 -552.036865 0.131E-03 0.353512 0.748E-03 0.010897 0.241E-04 22617.1696 + 1196 -552.036861 0.131E-03 0.353486 0.748E-03 0.010896 0.241E-04 22646.5808 + 1200 -552.036872 0.131E-03 0.353547 0.747E-03 0.010898 0.240E-04 22668.5195 + 1201 -552.036872 0.131E-03 0.353545 0.746E-03 0.010898 0.240E-04 22677.5810 + 1203 -552.036868 0.131E-03 0.353523 0.745E-03 0.010898 0.240E-04 22685.9469 + 1206 -552.036871 0.130E-03 0.353544 0.745E-03 0.010898 0.240E-04 22698.2054 + 1207 -552.036871 0.130E-03 0.353544 0.744E-03 0.010898 0.240E-04 22702.9752 + 1215 -552.036851 0.130E-03 0.353438 0.741E-03 0.010895 0.239E-04 22733.7007 + 1217 -552.036858 0.130E-03 0.353471 0.740E-03 0.010896 0.238E-04 22760.2597 + 1222 -552.036854 0.129E-03 0.353445 0.738E-03 0.010895 0.238E-04 22768.4309 + 1224 -552.036852 0.129E-03 0.353430 0.737E-03 0.010895 0.238E-04 22773.0928 + 1227 -552.036868 0.129E-03 0.353522 0.738E-03 0.010898 0.238E-04 22778.8870 + 1228 -552.036867 0.129E-03 0.353514 0.737E-03 0.010898 0.237E-04 22790.7766 + 1232 -552.036874 0.129E-03 0.353552 0.736E-03 0.010899 0.237E-04 22818.1488 + 1238 -552.036859 0.129E-03 0.353458 0.734E-03 0.010897 0.236E-04 22847.2935 + 1239 -552.036852 0.129E-03 0.353422 0.735E-03 0.010895 0.237E-04 22855.0303 + 1240 -552.036852 0.129E-03 0.353418 0.734E-03 0.010895 0.236E-04 22864.1969 + 1242 -552.036846 0.129E-03 0.353387 0.734E-03 0.010894 0.236E-04 22868.6162 + 1243 -552.036848 0.129E-03 0.353399 0.733E-03 0.010895 0.236E-04 22871.4144 + 1244 -552.036850 0.128E-03 0.353416 0.733E-03 0.010895 0.236E-04 22885.5978 + 1250 -552.036858 0.128E-03 0.353470 0.732E-03 0.010896 0.235E-04 22903.6493 + 1255 -552.036852 0.128E-03 0.353442 0.729E-03 0.010895 0.235E-04 22933.0331 + 1257 -552.036854 0.128E-03 0.353451 0.729E-03 0.010895 0.234E-04 22945.9709 + 1261 -552.036852 0.127E-03 0.353434 0.728E-03 0.010895 0.234E-04 22969.4389 + 1264 -552.036860 0.127E-03 0.353483 0.728E-03 0.010896 0.234E-04 22972.7842 + 1270 -552.036862 0.127E-03 0.353493 0.726E-03 0.010896 0.233E-04 22990.9340 + 1274 -552.036857 0.127E-03 0.353454 0.725E-03 0.010896 0.232E-04 23031.8229 + 1277 -552.036853 0.126E-03 0.353438 0.723E-03 0.010895 0.232E-04 23040.8117 + 1280 -552.036855 0.126E-03 0.353448 0.723E-03 0.010896 0.232E-04 23060.1871 + 1284 -552.036861 0.126E-03 0.353478 0.723E-03 0.010897 0.232E-04 23086.3853 + 1296 -552.036845 0.126E-03 0.353378 0.718E-03 0.010894 0.230E-04 23120.2495 + 1297 -552.036851 0.126E-03 0.353417 0.718E-03 0.010895 0.230E-04 23127.3195 + 1300 -552.036847 0.125E-03 0.353393 0.717E-03 0.010894 0.230E-04 23146.4984 + 1303 -552.036837 0.125E-03 0.353337 0.716E-03 0.010893 0.230E-04 23155.7464 + 1304 -552.036842 0.125E-03 0.353368 0.716E-03 0.010894 0.230E-04 23175.0073 + 1313 -552.036843 0.125E-03 0.353364 0.714E-03 0.010894 0.229E-04 23210.7832 + 1317 -552.036842 0.125E-03 0.353359 0.714E-03 0.010894 0.229E-04 23214.8343 + 1319 -552.036842 0.125E-03 0.353351 0.713E-03 0.010894 0.228E-04 23234.4182 + 1327 -552.036829 0.124E-03 0.353284 0.709E-03 0.010891 0.227E-04 23262.8237 + 1334 -552.036839 0.124E-03 0.353348 0.707E-03 0.010893 0.227E-04 23264.9140 + 1335 -552.036844 0.124E-03 0.353368 0.707E-03 0.010894 0.226E-04 23294.7301 + 1337 -552.036843 0.123E-03 0.353365 0.706E-03 0.010894 0.226E-04 23302.1340 + 1341 -552.036846 0.123E-03 0.353380 0.705E-03 0.010894 0.226E-04 23321.4686 + 1345 -552.036856 0.124E-03 0.353434 0.708E-03 0.010896 0.227E-04 23322.5790 + 1349 -552.036850 0.124E-03 0.353393 0.706E-03 0.010895 0.227E-04 23349.3424 + 1357 -552.036857 0.123E-03 0.353421 0.704E-03 0.010897 0.226E-04 23385.6648 + 1360 -552.036867 0.123E-03 0.353473 0.703E-03 0.010899 0.226E-04 23389.1437 + 1365 -552.036873 0.123E-03 0.353505 0.702E-03 0.010900 0.226E-04 23407.5705 + 1370 -552.036885 0.122E-03 0.353583 0.698E-03 0.010902 0.224E-04 23437.1006 + 1375 -552.036884 0.122E-03 0.353580 0.696E-03 0.010902 0.223E-04 23467.0845 + 1376 -552.036878 0.122E-03 0.353549 0.696E-03 0.010900 0.223E-04 23509.6694 + 1393 -552.036878 0.121E-03 0.353553 0.690E-03 0.010900 0.221E-04 23514.2079 + 1394 -552.036874 0.121E-03 0.353526 0.690E-03 0.010900 0.221E-04 23515.2575 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.089947035772417E-002 + ------- + +.. >>>>> [ RES MEM : 15.048912 GB ] [ VIRT MEM : 28.727207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44336.981239 s ] [ CPU TIME: 5545235.973148 s ] <<<<< .. + +* Number of generators 20971497 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.048912 GB ] [ VIRT MEM : 28.727207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44337.471358 s ] [ CPU TIME: 5545236.463087 s ] <<<<< .. + +* Number of selectors 20971497 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9156624246535425 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.97589663 +# PT2 -0.06097683 0.00012054 +# rPT2 -0.06031938 0.00011924 +# +# E+PT2 -552.03687346 0.00012054 +# E+rPT2 -552.03621601 0.00011924 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 6.095797938665316E-003 + E = -551.975896629012 + Variance = 0.353530170004920 +/- 6.889576608194836E-004 + PT norm = 0.104400528531824 +/- 1.057797165186852E-004 + PT2 = -6.097682677808133E-002 +/- 1.205404759844529E-004 + rPT2 = -6.031937751090485E-002 +/- 1.192408142639521E-004 + E+PT2 = -552.036873455790 +/- 1.205404759844529E-004 + E+rPT2 = -552.036216006523 +/- 1.192408142639521E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.63378190649 + Vee = 404.013348971970 + Vecp = 0.000000000000000E+000 + T = 551.943885656433 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0689 -552.04965960 + -0.0773 -552.04934665 + -0.0855 -552.04927859 + -0.0931 -552.04975367 + -0.1014 -552.04928572 + -0.1100 -552.04931772 + -0.1217 -552.04892117 + =========== =================== + +* Number of unique alpha determinants 1208703 +* Number of unique beta determinants 1209041 + +.. >>>>> [ RES MEM : 23.275074 GB ] [ VIRT MEM : 39.403976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45052.413835 s ] [ CPU TIME: 5620131.733028 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.09632001072168 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9758966290 0.006096 0.208E-02 + 1 -551.9860438537 0.005563 0.248E-03 + 2 -551.9862489377 0.005599 0.116E-04 + 3 -551.9862778565 0.005607 0.128E-05 + 4 -551.9862814513 0.005610 0.282E-06 + 5 -551.9862822275 0.005601 0.481E-07 + 6 -551.9862823650 0.005595 0.105E-07 + 7 -551.9862823929 0.005594 0.222E-08 + 8 -551.9862823988 0.005594 0.398E-09 + 9 -551.9862823999 0.005594 0.779E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.164661 GB ] [ VIRT MEM : 95.778992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50422.326934 s ] [ CPU TIME: 6184024.777256 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.977104 GB ] [ VIRT MEM : 39.060223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50425.723883 s ] [ CPU TIME: 6184028.163595 s ] <<<<< .. + +* Energy of state 1 -551.9862823999416 +* S^2 of state 1 0.5593719632620912E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.965755 GB ] [ VIRT MEM : 39.057549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50635.800830 s ] [ CPU TIME: 6186077.410466 s ] <<<<< .. + +* Number of generators 41943000 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.725349 GB ] [ VIRT MEM : 35.359188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50649.332774 s ] [ CPU TIME: 6186590.728013 s ] <<<<< .. + +* Number of selectors 41943000 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9862823999416 + +.. >>>>> [ RES MEM : 28.070946 GB ] [ VIRT MEM : 42.117008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50672.190891 s ] [ CPU TIME: 6188730.994847 s ] <<<<< .. + +* Number of generators 41943000 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.070946 GB ] [ VIRT MEM : 42.117008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50673.112552 s ] [ CPU TIME: 6188731.916216 s ] <<<<< .. + +* Number of selectors 41943000 +* pt2_n_tasks_max 950 +* Number of tasks 43034683 +* Number of fragmented tasks 18927 +* Number of threads for PT2 128 +* Memory (Gb) 52.50131284445524 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.035702 0.420E-02 0.294366 0.235E-01 0.008600 0.765E-03 2667.9475 + 4 -552.036068 0.285E-02 0.296449 0.159E-01 0.008662 0.518E-03 3298.5315 + 5 -552.037567 0.269E-02 0.303530 0.142E-01 0.008974 0.515E-03 3913.0289 + 6 -552.038507 0.238E-02 0.309499 0.131E-01 0.009127 0.445E-03 4516.9021 + 7 -552.037199 0.242E-02 0.302573 0.131E-01 0.008876 0.456E-03 5013.7016 + 8 -552.037468 0.210E-02 0.304361 0.114E-01 0.008918 0.394E-03 5599.1490 + 9 -552.037558 0.184E-02 0.304107 0.100E-01 0.008958 0.348E-03 6178.7312 + 10 -552.037139 0.170E-02 0.301936 0.922E-02 0.008875 0.322E-03 6326.2639 + 11 -552.037197 0.153E-02 0.302260 0.832E-02 0.008887 0.291E-03 6467.3847 + 12 -552.037567 0.145E-02 0.304465 0.791E-02 0.008951 0.273E-03 6881.9456 + 13 -552.037734 0.134E-02 0.306233 0.749E-02 0.008958 0.250E-03 7062.2562 + 14 -552.037781 0.124E-02 0.306761 0.694E-02 0.008961 0.231E-03 7515.3637 + 15 -552.037462 0.119E-02 0.304738 0.677E-02 0.008911 0.221E-03 7831.6067 + 16 -552.037196 0.115E-02 0.303310 0.649E-02 0.008860 0.213E-03 7876.5958 + 17 -552.037862 0.127E-02 0.307477 0.741E-02 0.008971 0.229E-03 8059.8116 + 18 -552.038384 0.131E-02 0.310433 0.760E-02 0.009065 0.236E-03 8414.9276 + 19 -552.038353 0.124E-02 0.310495 0.718E-02 0.009054 0.223E-03 8872.9892 + 20 -552.038200 0.118E-02 0.309344 0.691E-02 0.009034 0.213E-03 9379.2963 + 21 -552.038394 0.114E-02 0.310760 0.672E-02 0.009060 0.204E-03 9447.2942 + 22 -552.038661 0.112E-02 0.312291 0.659E-02 0.009109 0.200E-03 9631.5717 + 23 -552.038730 0.107E-02 0.312910 0.632E-02 0.009116 0.191E-03 9783.2638 + 24 -552.038879 0.104E-02 0.313912 0.614E-02 0.009139 0.185E-03 9982.2076 + 25 -552.038956 0.998E-03 0.314340 0.590E-02 0.009154 0.178E-03 10115.7439 + 26 -552.038947 0.958E-03 0.314025 0.567E-02 0.009159 0.171E-03 10200.9210 + 27 -552.038890 0.923E-03 0.313636 0.547E-02 0.009151 0.164E-03 10622.4801 + 28 -552.039077 0.909E-03 0.314855 0.541E-02 0.009179 0.161E-03 11048.5593 + 29 -552.038868 0.902E-03 0.313494 0.540E-02 0.009145 0.159E-03 11421.0230 + 30 -552.038883 0.871E-03 0.313861 0.522E-02 0.009139 0.154E-03 11780.5972 + 31 -552.038851 0.843E-03 0.313996 0.505E-02 0.009126 0.149E-03 11888.4468 + 32 -552.038710 0.828E-03 0.313186 0.495E-02 0.009100 0.147E-03 12256.5179 + 33 -552.038839 0.812E-03 0.313630 0.481E-02 0.009132 0.146E-03 12413.4959 + 34 -552.038704 0.799E-03 0.312867 0.473E-02 0.009108 0.144E-03 12819.2313 + 35 -552.038834 0.787E-03 0.313539 0.464E-02 0.009132 0.142E-03 12929.9007 + 36 -552.038910 0.769E-03 0.314089 0.455E-02 0.009143 0.138E-03 13134.6128 + 37 -552.038860 0.750E-03 0.313811 0.443E-02 0.009133 0.135E-03 13213.0154 + 38 -552.038787 0.733E-03 0.313476 0.433E-02 0.009118 0.132E-03 13296.9600 + 39 -552.038798 0.714E-03 0.313702 0.422E-02 0.009116 0.128E-03 13414.8090 + 40 -552.038605 0.722E-03 0.312749 0.422E-02 0.009078 0.131E-03 13549.8138 + 41 -552.038623 0.704E-03 0.312676 0.411E-02 0.009087 0.128E-03 13839.4468 + 42 -552.038660 0.688E-03 0.312820 0.402E-02 0.009095 0.125E-03 14111.5853 + 43 -552.038711 0.673E-03 0.313302 0.395E-02 0.009100 0.122E-03 14467.2726 + 44 -552.038859 0.674E-03 0.314058 0.393E-02 0.009129 0.123E-03 14526.3585 + 45 -552.038861 0.659E-03 0.313905 0.385E-02 0.009134 0.120E-03 14705.3760 + 46 -552.038916 0.647E-03 0.314302 0.378E-02 0.009142 0.118E-03 14784.1779 + 47 -552.038876 0.634E-03 0.314073 0.371E-02 0.009134 0.115E-03 15084.5356 + 48 -552.038845 0.621E-03 0.313842 0.364E-02 0.009129 0.113E-03 15232.8446 + 49 -552.038783 0.611E-03 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irene5402,irene5400,irene5399,irene5401,irene5406,irene5407,irene5415,irene5413,irene5409,irene5403,irene5411,irene5404,irene5410,irene5414,irene5408,irene5416,irene5405,irene5412,irene5417 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform thiophene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:52:23 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : thiophene + + +Task server running : tcp://10.131.9.177:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000318 s ] [ CPU TIME: 0.029898 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016319 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038703 s ] [ CPU TIME: 0.253332 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044211 s ] [ CPU TIME: 0.957006 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046670 s ] [ CPU TIME: 1.269532 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016518 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049605 s ] [ CPU TIME: 1.642722 s ] <<<<< .. + + AO map initialized : 12253725 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054923 s ] [ CPU TIME: 2.311661 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.055722 s ] [ CPU TIME: 2.413116 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016724 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056582 s ] [ CPU TIME: 2.522689 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064420 s ] [ CPU TIME: 3.463345 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070201 s ] [ CPU TIME: 4.181140 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075361 s ] [ CPU TIME: 4.773628 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076619 s ] [ CPU TIME: 4.934266 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080532 s ] [ CPU TIME: 5.423987 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210418 s ] [ CPU TIME: 17.452077 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.213004 s ] [ CPU TIME: 17.785165 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.278655 s ] [ CPU TIME: 26.123801 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019844 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.295101 s ] [ CPU TIME: 28.211214 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.299146 s ] [ CPU TIME: 28.726669 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.234796 -0.052169 +C 6.000000 0.000000 -1.234796 -0.052169 +C 6.000000 0.000000 0.711065 -1.313935 +C 6.000000 0.000000 -0.711065 -1.313935 +S 16.000000 0.000000 0.000000 1.149641 +H 1.000000 0.000000 2.270319 0.235893 +H 1.000000 0.000000 -2.270319 0.235893 +H 1.000000 0.000000 1.316382 -2.205444 +H 1.000000 0.000000 -1.316382 -2.205444 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0748 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 75.8041572570801 MB + Number of AO integrals : 6444674 + cpu time : 399.558886000000 s + wall time : 3.29223895072937 s ( x 121.363877889690 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121559 GB ] [ VIRT MEM : 8.907005 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.346069 s ] [ CPU TIME: 401.240566 s ] <<<<< .. + + Read mo_coef + Buffers : 28.68890 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.738880 GB ] [ VIRT MEM : 11.004894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.433305 s ] [ CPU TIME: 408.886762 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.738880 GB ] [ VIRT MEM : 11.004894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.434117 s ] [ CPU TIME: 408.991809 s ] <<<<< .. + + 6.060606 % in 2.30690002441406 s 95.9290466308594 MB + Molecular integrals provided: + Size of MO map 96.5389404296875 MB + Number of MO integrals: 5235626 + cpu time : 261.296703000000 s + wall time : 2.71629810333252 s ( x 96.1958861140555 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.143211 s ] [ CPU TIME: 673.293798 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.145330 s ] [ CPU TIME: 673.564072 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.308906 s ] [ CPU TIME: 687.560017 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.492805 GB ] [ VIRT MEM : 9.373547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.309776 s ] [ CPU TIME: 687.560450 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 2.999336 GB ] [ VIRT MEM : 12.123554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.312536 s ] [ CPU TIME: 2352.891542 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.361160 s ] [ CPU TIME: 2765.875393 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.362142 s ] [ CPU TIME: 2765.875672 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.624359 GB ] [ VIRT MEM : 12.811062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193.366472 s ] [ CPU TIME: 2765.875922 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1208703 +* Number of unique beta determinants 1209041 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.546909 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.997289 s ] [ CPU TIME: 4051.029234 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.546997 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.005117 s ] [ CPU TIME: 4052.007296 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.546997 GB ] [ VIRT MEM : 24.612160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.108032 s ] [ CPU TIME: 4060.181022 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.244511 s ] [ CPU TIME: 4077.338018 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.272178 s ] [ CPU TIME: 4080.877849 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.557858 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.273186 s ] [ CPU TIME: 4081.006179 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 10.559601 GB ] [ VIRT MEM : 24.672287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.300275 s ] [ CPU TIME: 4084.472638 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.991566 s ] [ CPU TIME: 37906.579682 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.991805 s ] [ CPU TIME: 37906.579897 s ] <<<<< .. + +* Nuclear repulsion energy 202.7006506490766 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 12.446259 GB ] [ VIRT MEM : 26.419697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.999468 s ] [ CPU TIME: 37906.580409 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 14.790108 GB ] [ VIRT MEM : 28.997841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 554.440382 s ] [ CPU TIME: 37978.087904 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.790222 GB ] [ VIRT MEM : 28.997841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 555.462766 s ] [ CPU TIME: 38017.960748 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.011946 s ] [ CPU TIME: 38203.019634 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.047501 s ] [ CPU TIME: 38203.020067 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.048445 s ] [ CPU TIME: 38203.020324 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.076367 s ] [ CPU TIME: 38203.020609 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.077150 s ] [ CPU TIME: 38203.020858 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.081317 s ] [ CPU TIME: 38203.021157 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.082892 s ] [ CPU TIME: 38203.021447 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.024670 GB ] [ VIRT MEM : 30.372845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.101111 s ] [ CPU TIME: 38203.021734 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.813255 GB ] [ VIRT MEM : 29.849323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.144828 s ] [ CPU TIME: 38205.495374 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.965931 GB ] [ VIRT MEM : 31.009441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.499542 s ] [ CPU TIME: 38229.947640 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.862151 s ] [ CPU TIME: 38276.327408 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.866488 s ] [ CPU TIME: 38276.884165 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.878399 s ] [ CPU TIME: 38278.397078 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.883444 s ] [ CPU TIME: 38279.038315 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.267273 GB ] [ VIRT MEM : 31.353195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.883689 s ] [ CPU TIME: 38279.071354 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.09632001072168 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9862823999 0.005594 0.818E-10 + 1 -551.9862824001 0.005594 0.244E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.506474 GB ] [ VIRT MEM : 88.526119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1199.940416 s ] [ CPU TIME: 101301.128151 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.318916 GB ] [ VIRT MEM : 31.807350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1201.200181 s ] [ CPU TIME: 101302.386445 s ] <<<<< .. + +* Energy of state 1 -551.9862824001135 +* S^2 of state 1 0.5593684952164444E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 15.748840 GB ] [ VIRT MEM : 30.088593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1443.043762 s ] [ CPU TIME: 103146.433943 s ] <<<<< .. + +* Number of generators 41943000 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.467659 GB ] [ VIRT MEM : 31.979229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.447644 s ] [ CPU TIME: 103158.748760 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.786110 GB ] [ VIRT MEM : 32.322983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.812894 s ] [ CPU TIME: 103205.471782 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.786110 GB ] [ VIRT MEM : 32.322983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1444.813640 s ] [ CPU TIME: 103205.570784 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.652565 GB ] [ VIRT MEM : 27.558266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1456.065289 s ] [ CPU TIME: 103625.209830 s ] <<<<< .. + +* Number of selectors 41943000 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.284729 GB ] [ VIRT MEM : 33.370792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1458.374650 s ] [ CPU TIME: 103652.801465 s ] <<<<< .. + +* Number of core MOs 9 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9862824001135 + +.. >>>>> [ RES MEM : 25.203445 GB ] [ VIRT MEM : 37.640175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1475.108364 s ] [ CPU TIME: 105476.057883 s ] <<<<< .. + +* Number of generators 41943000 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.203445 GB ] [ VIRT MEM : 37.640175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1475.957721 s ] [ CPU TIME: 105476.906935 s ] <<<<< .. + +* Number of selectors 41943000 +* pt2_n_tasks_max 950 +* Number of tasks 43034683 +* Number of fragmented tasks 18927 +* Number of threads for PT2 128 +* Memory (Gb) 52.50131284445524 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 85 + Active MOs: + 10 11 12 13 14 15 + 16 17 18 19 20 21 + 22 23 24 25 26 27 + 28 29 30 31 32 33 + 34 35 36 37 38 39 + 40 41 42 43 44 45 + 46 47 48 49 50 51 + 52 53 54 55 56 57 + 58 59 60 61 62 63 + 64 65 66 67 68 69 + 70 71 72 73 74 75 + 76 77 78 79 80 81 + 82 83 84 85 86 87 + 88 89 90 91 92 93 + 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 53.432426 GB ] [ VIRT MEM : 77.825394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1578.493671 s ] [ CPU TIME: 107083.371691 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 64.993336 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1584.207999 s ] [ CPU TIME: 107768.609541 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 65.018314 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1584.212275 s ] [ CPU TIME: 107769.162154 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 65.037449 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1584.215595 s ] [ CPU TIME: 107769.587531 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 65.043240 GB ] [ VIRT MEM : 95.438438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1584.216696 s ] [ CPU TIME: 107769.728240 s ] <<<<< .. + + 3 -552.038492 0.379E-02 0.312739 0.209E-01 0.009042 0.699E-03 1290.7682 + 4 -552.038096 0.257E-02 0.311341 0.141E-01 0.008938 0.483E-03 1613.3589 + 5 -552.038554 0.201E-02 0.314321 0.111E-01 0.009004 0.372E-03 1872.4473 + 6 -552.038235 0.165E-02 0.312521 0.914E-02 0.008945 0.306E-03 2158.8891 + 7 -552.037632 0.152E-02 0.307780 0.912E-02 0.008870 0.268E-03 2413.2204 + 8 -552.037541 0.131E-02 0.306202 0.799E-02 0.008886 0.231E-03 2690.3466 + 9 -552.036979 0.129E-02 0.302546 0.797E-02 0.008801 0.220E-03 2973.4315 + 10 -552.037160 0.116E-02 0.304059 0.727E-02 0.008819 0.197E-03 3056.8677 + 11 -552.036864 0.109E-02 0.302152 0.684E-02 0.008773 0.184E-03 3099.0661 + 12 -552.036511 0.106E-02 0.300119 0.657E-02 0.008712 0.179E-03 3309.2261 + 13 -552.036773 0.101E-02 0.302468 0.650E-02 0.008738 0.166E-03 3390.0914 + 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23999.6240 + 1728 -552.038531 0.114E-03 0.312350 0.669E-03 0.009061 0.204E-04 24010.7575 + 1735 -552.038534 0.114E-03 0.312366 0.668E-03 0.009062 0.204E-04 24029.1490 + 1742 -552.038537 0.114E-03 0.312374 0.665E-03 0.009063 0.203E-04 24045.2102 + 1743 -552.038534 0.114E-03 0.312355 0.665E-03 0.009062 0.203E-04 24055.7133 + 1746 -552.038537 0.114E-03 0.312375 0.665E-03 0.009063 0.203E-04 24059.6975 + 1751 -552.038534 0.114E-03 0.312349 0.664E-03 0.009062 0.203E-04 24066.8857 + 1754 -552.038537 0.113E-03 0.312366 0.663E-03 0.009063 0.203E-04 24076.6204 + 1758 -552.038532 0.113E-03 0.312337 0.662E-03 0.009062 0.202E-04 24090.4881 + 1764 -552.038530 0.113E-03 0.312326 0.661E-03 0.009061 0.202E-04 24102.1198 + 1767 -552.038525 0.113E-03 0.312296 0.660E-03 0.009060 0.202E-04 24120.6388 + 1772 -552.038522 0.113E-03 0.312290 0.659E-03 0.009060 0.201E-04 24138.9109 + 1774 -552.038524 0.113E-03 0.312296 0.658E-03 0.009060 0.201E-04 24150.0855 + 1775 -552.038523 0.112E-03 0.312288 0.658E-03 0.009060 0.201E-04 24152.7510 + 1781 -552.038530 0.112E-03 0.312338 0.657E-03 0.009061 0.201E-04 24162.0261 + 1782 -552.038529 0.112E-03 0.312338 0.657E-03 0.009061 0.200E-04 24167.6373 + 1785 -552.038528 0.112E-03 0.312331 0.656E-03 0.009060 0.200E-04 24174.4409 + 1789 -552.038523 0.112E-03 0.312305 0.655E-03 0.009060 0.200E-04 24198.7295 + 1796 -552.038525 0.112E-03 0.312313 0.653E-03 0.009060 0.199E-04 24208.0636 + 1799 -552.038529 0.111E-03 0.312329 0.652E-03 0.009061 0.199E-04 24232.7348 + 1807 -552.038550 0.111E-03 0.312452 0.652E-03 0.009065 0.199E-04 24241.3435 + 1810 -552.038543 0.112E-03 0.312418 0.653E-03 0.009063 0.199E-04 24254.6967 + 1813 -552.038544 0.111E-03 0.312432 0.652E-03 0.009063 0.199E-04 24264.6090 + 1821 -552.038546 0.111E-03 0.312443 0.652E-03 0.009064 0.199E-04 24286.2518 + 1826 -552.038542 0.111E-03 0.312428 0.652E-03 0.009063 0.199E-04 24302.2579 + 1829 -552.038544 0.111E-03 0.312436 0.652E-03 0.009063 0.199E-04 24314.0683 + 1830 -552.038545 0.111E-03 0.312436 0.652E-03 0.009063 0.199E-04 24316.9172 + 1835 -552.038554 0.111E-03 0.312492 0.651E-03 0.009065 0.198E-04 24322.8265 + 1836 -552.038553 0.111E-03 0.312490 0.650E-03 0.009065 0.198E-04 24332.6690 + 1838 -552.038556 0.111E-03 0.312502 0.650E-03 0.009065 0.198E-04 24335.5536 + 1840 -552.038561 0.111E-03 0.312530 0.650E-03 0.009066 0.198E-04 24340.6729 + 1849 -552.038553 0.111E-03 0.312483 0.648E-03 0.009065 0.198E-04 24365.8014 + 1851 -552.038550 0.111E-03 0.312466 0.647E-03 0.009064 0.197E-04 24374.6054 + 1855 -552.038546 0.110E-03 0.312438 0.646E-03 0.009063 0.197E-04 24400.4970 + 1863 -552.038538 0.110E-03 0.312400 0.644E-03 0.009062 0.196E-04 24406.0015 + 1867 -552.038537 0.110E-03 0.312392 0.643E-03 0.009062 0.196E-04 24421.0027 + 1871 -552.038539 0.110E-03 0.312407 0.642E-03 0.009062 0.196E-04 24427.0788 + 1879 -552.038538 0.109E-03 0.312394 0.640E-03 0.009062 0.195E-04 24450.9103 + 1886 -552.038540 0.109E-03 0.312402 0.639E-03 0.009062 0.195E-04 24470.3134 + 1890 -552.038541 0.109E-03 0.312406 0.638E-03 0.009063 0.194E-04 24491.4310 + 1897 -552.038542 0.109E-03 0.312411 0.637E-03 0.009063 0.194E-04 24494.9570 + 1898 -552.038540 0.109E-03 0.312399 0.637E-03 0.009063 0.194E-04 24502.9501 + 1901 -552.038543 0.109E-03 0.312415 0.636E-03 0.009063 0.194E-04 24509.5338 + 1911 -552.038547 0.108E-03 0.312435 0.635E-03 0.009064 0.193E-04 24527.6854 + 1913 -552.038547 0.108E-03 0.312430 0.634E-03 0.009064 0.193E-04 24538.7099 + 1918 -552.038545 0.108E-03 0.312423 0.633E-03 0.009064 0.193E-04 24548.6794 + 1919 -552.038544 0.108E-03 0.312416 0.632E-03 0.009063 0.193E-04 24553.6122 + 1922 -552.038549 0.108E-03 0.312456 0.632E-03 0.009064 0.193E-04 24565.3692 + 1923 -552.038546 0.108E-03 0.312440 0.632E-03 0.009064 0.192E-04 24567.6518 + 1925 -552.038542 0.108E-03 0.312416 0.631E-03 0.009063 0.192E-04 24572.2079 + 1930 -552.038538 0.108E-03 0.312387 0.630E-03 0.009062 0.192E-04 24604.6679 + 1945 -552.038543 0.107E-03 0.312416 0.628E-03 0.009063 0.191E-04 24616.0056 + 1951 -552.038532 0.107E-03 0.312348 0.627E-03 0.009061 0.191E-04 24637.1774 + 1959 -552.038536 0.107E-03 0.312370 0.625E-03 0.009062 0.190E-04 24645.9376 + 1963 -552.038531 0.107E-03 0.312337 0.625E-03 0.009061 0.190E-04 24655.6169 + 1964 -552.038532 0.107E-03 0.312347 0.624E-03 0.009061 0.190E-04 24671.1444 + 1972 -552.038531 0.106E-03 0.312342 0.619E-03 0.009061 0.188E-04 24674.7938 + 1980 -552.038527 0.105E-03 0.312323 0.617E-03 0.009061 0.187E-04 24691.9825 + 1984 -552.038531 0.105E-03 0.312343 0.617E-03 0.009061 0.187E-04 24714.4956 + 1990 -552.038534 0.105E-03 0.312353 0.616E-03 0.009062 0.187E-04 24716.8795 + 1995 -552.038529 0.105E-03 0.312324 0.615E-03 0.009061 0.187E-04 24728.1889 + 1997 -552.038533 0.105E-03 0.312345 0.615E-03 0.009062 0.187E-04 24732.2056 + 1999 -552.038530 0.105E-03 0.312329 0.615E-03 0.009061 0.186E-04 24738.1187 + 2009 -552.038528 0.105E-03 0.312315 0.613E-03 0.009061 0.186E-04 24758.3481 + 2014 -552.038529 0.104E-03 0.312317 0.612E-03 0.009061 0.186E-04 24771.8293 + 2015 -552.038531 0.104E-03 0.312330 0.612E-03 0.009061 0.186E-04 24862.1141 + 2077 -552.038524 0.103E-03 0.312299 0.605E-03 0.009060 0.183E-04 24867.4870 + 2081 -552.038527 0.103E-03 0.312313 0.605E-03 0.009061 0.183E-04 24868.9215 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.060723857783188E-003 + ------- + +.. >>>>> [ RES MEM : 30.282951 GB ] [ VIRT MEM : 44.495865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26645.674900 s ] [ CPU TIME: 3290374.095399 s ] <<<<< .. + +* Number of generators 41943000 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.282951 GB ] [ VIRT MEM : 44.495865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26646.579560 s ] [ CPU TIME: 3290374.999702 s ] <<<<< .. + +* Number of selectors 41943000 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9277931901351814 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.98628240 +# PT2 -0.05224548 0.00010290 +# rPT2 -0.05177635 0.00010198 +# +# E+PT2 -552.03852788 0.00010290 +# E+rPT2 -552.03805875 0.00010198 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 5.593684952164444E-003 + E = -551.986282400114 + Variance = 0.312321599318328 +/- 6.039757427888788E-004 + PT norm = 9.518783461022311E-002 +/- 9.616119988809932E-005 + PT2 = -5.224547923095870E-002 +/- 1.029008915723811E-004 + rPT2 = -5.177634803901274E-002 +/- 1.019769069783791E-004 + E+PT2 = -552.038527879344 +/- 1.029008915723811E-004 + E+rPT2 = -552.038058748152 +/- 1.019769069783791E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 31.845928 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26665.374901 s ] [ CPU TIME: 3292447.005616 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 = 202.700650649077 + Ven = -1710.64246736670 + Vee = 403.991603374657 + Vecp = 0.000000000000000E+000 + T = 551.963930942857 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 31.849232 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26716.062573 s ] [ CPU TIME: 3298892.719103 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26716.076581 s ] [ CPU TIME: 3298894.497293 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26716.093291 s ] [ CPU TIME: 3298896.614027 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 31.849236 GB ] [ VIRT MEM : 44.499599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26716.389899 s ] [ CPU TIME: 3298934.264351 s ] <<<<< .. + +* Number of unique alpha determinants 2064674 +* Number of unique beta determinants 2064646 + +.. >>>>> [ RES MEM : 43.421658 GB ] [ VIRT MEM : 61.208111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28096.493004 s ] [ CPU TIME: 3429502.862049 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 128.3374811820686 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9862824001 0.005594 0.190E-02 + 1 -551.9959930360 0.004857 0.207E-03 + 2 -551.9961832675 0.004864 0.120E-04 + 3 -551.9962109567 0.004867 0.135E-05 + 4 -551.9962148684 0.004870 0.316E-06 + 5 -551.9962157568 0.004865 0.553E-07 + 6 -551.9962159174 0.004861 0.120E-07 + 7 -551.9962159511 0.004860 0.254E-08 + 8 -551.9962159581 0.004860 0.515E-09 + 9 -551.9962159596 0.004860 0.107E-09 + 10 -551.9962159599 0.004860 0.243E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 130.985455 GB ] [ VIRT MEM : 173.930542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41615.858839 s ] [ CPU TIME: 4777104.744432 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 42.860397 GB ] [ VIRT MEM : 60.493023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41623.543478 s ] [ CPU TIME: 4777112.398008 s ] <<<<< .. + +* Energy of state 1 -551.9962159598950 +* S^2 of state 1 0.4860268452066234E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 42.853802 GB ] [ VIRT MEM : 60.493023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42168.823384 s ] [ CPU TIME: 4781229.078315 s ] <<<<< .. + +* Number of generators 83886009 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 40.947376 GB ] [ VIRT MEM : 54.771938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42197.750241 s ] [ CPU TIME: 4782185.157049 s ] <<<<< .. + +* Number of selectors 83886009 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -551.9962159598950 + +.. >>>>> [ RES MEM : 53.617065 GB ] [ VIRT MEM : 68.193821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42242.693832 s ] [ CPU TIME: 4786235.398704 s ] <<<<< .. + +* Number of generators 83886009 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 53.617065 GB ] [ VIRT MEM : 68.193821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42244.617467 s ] [ CPU TIME: 4786237.321885 s ] <<<<< .. + +* Number of selectors 83886009 +* pt2_n_tasks_max 950 +* Number of tasks 85030066 +* Number of fragmented tasks 19813 +* Number of threads for PT2 128 +* Memory (Gb) 57.07474927391857 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.039437 0.501E-02 0.266020 0.323E-01 0.007322 0.778E-03 2728.4441 + 4 -552.040941 0.375E-02 0.275273 0.239E-01 0.007558 0.583E-03 3364.3248 + 5 -552.040109 0.297E-02 0.270243 0.189E-01 0.007414 0.467E-03 3956.3055 + 6 -552.040251 0.239E-02 0.270923 0.152E-01 0.007443 0.377E-03 4582.2371 + 7 -552.039332 0.222E-02 0.266172 0.137E-01 0.007263 0.368E-03 5049.4295 + 8 -552.039515 0.192E-02 0.266710 0.118E-01 0.007319 0.322E-03 5643.7067 + 9 -552.039794 0.171E-02 0.269508 0.107E-01 0.007332 0.283E-03 6211.6999 + 10 -552.039285 0.161E-02 0.266584 0.100E-01 0.007239 0.270E-03 6411.8026 + 11 -552.039038 0.148E-02 0.265135 0.916E-02 0.007195 0.247E-03 6490.2700 + 12 -552.039098 0.135E-02 0.265639 0.836E-02 0.007202 0.225E-03 6925.1551 + 13 -552.039376 0.127E-02 0.267609 0.793E-02 0.007248 0.212E-03 7137.5615 + 14 -552.039560 0.119E-02 0.268094 0.734E-02 0.007298 0.203E-03 7540.7262 + 15 -552.039080 0.121E-02 0.265453 0.734E-02 0.007207 0.210E-03 7900.0763 + 17 -552.038769 0.114E-02 0.263934 0.689E-02 0.007147 0.199E-03 8097.9713 + 18 -552.039067 0.111E-02 0.266056 0.684E-02 0.007189 0.192E-03 8409.4504 + 19 -552.039679 0.122E-02 0.269448 0.733E-02 0.007302 0.215E-03 8906.8888 + 20 -552.039325 0.121E-02 0.267287 0.728E-02 0.007240 0.213E-03 9399.4625 + 21 -552.039808 0.125E-02 0.270126 0.750E-02 0.007324 0.220E-03 9415.4108 + 22 -552.040039 0.122E-02 0.271321 0.725E-02 0.007367 0.214E-03 9597.8282 + 23 -552.039924 0.117E-02 0.270704 0.695E-02 0.007344 0.205E-03 9773.3505 + 24 -552.039968 0.112E-02 0.271013 0.665E-02 0.007348 0.197E-03 10021.5606 + 25 -552.040195 0.110E-02 0.272127 0.648E-02 0.007392 0.194E-03 10192.5598 + 26 -552.039897 0.109E-02 0.270333 0.648E-02 0.007340 0.193E-03 10216.1459 + 27 -552.039958 0.105E-02 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888 -552.040051 0.168E-03 0.270991 0.101E-02 0.007365 0.293E-04 42643.6329 + 889 -552.040042 0.168E-03 0.270939 0.101E-02 0.007363 0.293E-04 42657.9045 + 891 -552.040049 0.168E-03 0.270983 0.101E-02 0.007364 0.293E-04 42686.3388 + 892 -552.040043 0.168E-03 0.270948 0.101E-02 0.007363 0.293E-04 42718.6553 + 894 -552.040042 0.168E-03 0.270951 0.101E-02 0.007363 0.292E-04 42749.5464 + 896 -552.040045 0.167E-03 0.270974 0.101E-02 0.007363 0.292E-04 42777.6952 + 899 -552.040053 0.167E-03 0.271017 0.100E-02 0.007364 0.291E-04 42817.9505 + 901 -552.040060 0.167E-03 0.271063 0.100E-02 0.007365 0.291E-04 42856.1535 + 902 -552.040062 0.167E-03 0.271069 0.100E-02 0.007366 0.290E-04 42900.1963 + 904 -552.040068 0.166E-03 0.271099 0.100E-02 0.007367 0.290E-04 42914.7933 + 906 -552.040068 0.166E-03 0.271095 0.997E-03 0.007367 0.289E-04 42952.9738 + 907 -552.040077 0.166E-03 0.271145 0.998E-03 0.007369 0.289E-04 42955.8418 + 911 -552.040046 0.166E-03 0.270970 0.998E-03 0.007363 0.290E-04 42996.5291 + 915 -552.040055 0.166E-03 0.270997 0.995E-03 0.007366 0.289E-04 43020.7145 + 918 -552.040067 0.165E-03 0.271075 0.993E-03 0.007368 0.289E-04 43049.3818 + 919 -552.040065 0.165E-03 0.271060 0.992E-03 0.007367 0.288E-04 43083.4999 + 920 -552.040067 0.165E-03 0.271069 0.991E-03 0.007368 0.288E-04 43111.0970 + 923 -552.040066 0.165E-03 0.271056 0.988E-03 0.007368 0.287E-04 43156.9913 + 925 -552.040090 0.165E-03 0.271197 0.991E-03 0.007372 0.288E-04 43181.1385 + 926 -552.040093 0.165E-03 0.271213 0.991E-03 0.007373 0.288E-04 43195.6046 diff --git a/output/thiophene.scf.out b/output/thiophene.scf.out new file mode 100644 index 0000000..8ce1834 --- /dev/null +++ b/output/thiophene.scf.out @@ -0,0 +1,350 @@ +Date: 11/05/2021 17:32:51 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : thiophene + + +Task server running : tcp://10.131.16.178:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012638 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.065342 s ] [ CPU TIME: 0.032788 s ] <<<<< .. + +* mo_num 94 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016510 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147265 s ] [ CPU TIME: 4.431837 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016510 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.151274 s ] [ CPU TIME: 4.943787 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.229279 s ] [ CPU TIME: 14.844392 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232409 s ] [ CPU TIME: 15.241864 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.233301 s ] [ CPU TIME: 15.355632 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.246168 s ] [ CPU TIME: 16.922292 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.252573 s ] [ CPU TIME: 17.700889 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.268305 s ] [ CPU TIME: 19.616109 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.281183 s ] [ CPU TIME: 21.242950 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017387 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.320132 s ] [ CPU TIME: 26.190998 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017406 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.343258 s ] [ CPU TIME: 29.128792 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017414 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.351276 s ] [ CPU TIME: 30.148238 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.359293 s ] [ CPU TIME: 31.166366 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.234796 -0.052169 +C 6.000000 0.000000 -1.234796 -0.052169 +C 6.000000 0.000000 0.711065 -1.313935 +C 6.000000 0.000000 -0.711065 -1.313935 +S 16.000000 0.000000 0.000000 1.149641 +H 1.000000 0.000000 2.270319 0.235893 +H 1.000000 0.000000 -2.270319 0.235893 +H 1.000000 0.000000 1.316382 -2.205444 +H 1.000000 0.000000 -1.316382 -2.205444 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0748 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.477062 s ] [ CPU TIME: 46.110790 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.479572 s ] [ CPU TIME: 46.433289 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.483228 s ] [ CPU TIME: 46.900930 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.506864 s ] [ CPU TIME: 49.902654 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.559965 s ] [ CPU TIME: 56.652067 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.654880 s ] [ CPU TIME: 68.707538 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020470 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.655839 s ] [ CPU TIME: 68.829993 s ] <<<<< .. + + AO map initialized : 12253725 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020699 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.657088 s ] [ CPU TIME: 68.989573 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020699 GB ] [ VIRT MEM : 8.857639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.658071 s ] [ CPU TIME: 69.114513 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.023109 GB ] [ VIRT MEM : 8.998444 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.732551 s ] [ CPU TIME: 74.323828 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 75.8041572570801 MB + Number of AO integrals : 6444674 + cpu time : 376.543177000000 s + wall time : 3.22214603424072 s ( x 116.860990469890 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.893313 s ] [ CPU TIME: 447.264536 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.893591 s ] [ CPU TIME: 447.305300 s ] <<<<< .. + +* Nuclear repulsion energy 202.7006506490766 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.916569 s ] [ CPU TIME: 450.223266 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.917697 s ] [ CPU TIME: 450.367581 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.918549 s ] [ CPU TIME: 450.476151 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.162514 GB ] [ VIRT MEM : 9.201946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.002257 s ] [ CPU TIME: 461.107118 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.170284 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.035835 s ] [ CPU TIME: 465.395480 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.107997 s ] [ CPU TIME: 474.633765 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.108808 s ] [ CPU TIME: 474.736413 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.112120 s ] [ CPU TIME: 475.157955 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.171829 GB ] [ VIRT MEM : 9.212093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.189405 s ] [ CPU TIME: 484.973047 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.173908 GB ] [ VIRT MEM : 9.214298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.267407 s ] [ CPU TIME: 490.397840 s ] <<<<< .. + + Energy of the guess = -551.321002446434 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -551.3210024465 -0.0000000000 0.0000020726 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.188011 GB ] [ VIRT MEM : 9.214298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.587250 s ] [ CPU TIME: 531.273807 s ] <<<<< .. + +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.188126 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.962475 s ] [ CPU TIME: 568.524709 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -91.9782080652 + 2 -11.2640169282 + 3 -11.2639881955 + 4 -11.2410931824 + 5 -11.2400977367 + 6 -8.9821081009 + 7 -6.6636846515 + 8 -6.6626759495 + 9 -6.6608347117 + 10 -1.1708868096 + 11 -0.9848017507 + 12 -0.9835370449 + 13 -0.7668650107 + 14 -0.7493889856 + 15 -0.6962100550 + 16 -0.5742974239 + 17 -0.5490885469 + 18 -0.5247509034 + 19 -0.5201043993 + 20 -0.4721138315 + 21 -0.3439035383 + 22 -0.3252054198 + 23 0.1259646793 + 24 0.1931668259 + 25 0.1948037596 + 26 0.2213836863 + 27 0.2324285448 + 28 0.2343070231 + 29 0.2641461572 + 30 0.2862506877 + 31 0.4092140000 + 32 0.4419841999 + 33 0.5437944558 + 34 0.5915998818 + 35 0.6042911730 + 36 0.6472281337 + 37 0.6740442900 + 38 0.6910958147 + 39 0.6963736406 + 40 0.6995724367 + 41 0.7227098236 + 42 0.7244088902 + 43 0.7398409573 + 44 0.8029714385 + 45 0.8058767007 + 46 0.8179131574 + 47 0.8429506438 + 48 0.8672048249 + 49 0.8771543082 + 50 0.9245929228 + 51 0.9372636346 + 52 0.9800802935 + 53 0.9885829648 + 54 1.0814216397 + 55 1.1093865545 + 56 1.1427194095 + 57 1.1679085252 + 58 1.2176534427 + 59 1.2266670091 + 60 1.2506242182 + 61 1.2844668584 + 62 1.3162932397 + 63 1.3554409715 + 64 1.4142138642 + 65 1.5264999042 + 66 1.5357304832 + 67 1.5921859086 + 68 1.6386700721 + 69 1.7476811727 + 70 1.7568678008 + 71 1.8270028721 + 72 1.8461574237 + 73 1.8757952083 + 74 1.9279801812 + 75 1.9434086794 + 76 1.9665753995 + 77 2.0193282775 + 78 2.0283231054 + 79 2.0950787108 + 80 2.1038944993 + 81 2.2248765977 + 82 2.2301607949 + 83 2.2397506018 + 84 2.2747751731 + 85 2.3467874033 + 86 2.4356956788 + 87 2.4652058997 + 88 2.7105097898 + 89 2.7114152126 + 90 2.7618525264 + 91 2.8798562109 + 92 2.9674360931 + 93 3.0756486810 + 94 3.5947928920 +======== ================ + + +.. >>>>> [ RES MEM : 0.188194 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.969941 s ] [ CPU TIME: 569.480579 s ] <<<<< .. + +* SCF energy -551.3210024464760 + +.. >>>>> [ RES MEM : 0.188522 GB ] [ VIRT MEM : 9.216381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.542087 s ] [ CPU TIME: 620.080288 s ] <<<<< .. + +Wall time: 0:00:12 + diff --git a/output/triazine.fci.out b/output/triazine.fci.out new file mode 100644 index 0000000..07640ba --- /dev/null +++ b/output/triazine.fci.out @@ -0,0 +1,4462 @@ +Master : irene5676 +Slaves : irene5685,irene5706,irene5689,irene5688 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform triazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/05/2021 17:31:38 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : triazine + + +Task server running : tcp://10.131.12.57:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000421 s ] [ CPU TIME: 0.024893 s ] <<<<< .. + +* mo_num 99 + MO map initialized: 12253725 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016342 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063844 s ] [ CPU TIME: 2.143642 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081414 s ] [ CPU TIME: 4.376633 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087894 s ] [ CPU TIME: 5.199767 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016617 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093895 s ] [ CPU TIME: 5.962782 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016811 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.257464 s ] [ CPU TIME: 26.728264 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016811 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.258328 s ] [ CPU TIME: 26.838314 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016811 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.259202 s ] [ CPU TIME: 26.950021 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016933 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.458435 s ] [ CPU TIME: 47.460793 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016975 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.465563 s ] [ CPU TIME: 48.341287 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.471530 s ] [ CPU TIME: 49.050406 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017002 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.472970 s ] [ CPU TIME: 49.231887 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.477666 s ] [ CPU TIME: 49.824318 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.754208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.536837 s ] [ CPU TIME: 53.722895 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019878 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.539581 s ] [ CPU TIME: 53.839122 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.544221 s ] [ CPU TIME: 54.429390 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.548604 s ] [ CPU TIME: 54.986987 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 8.765972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.555538 s ] [ CPU TIME: 55.867869 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0808 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8083149 + cpu time : 342.833891000000 s + wall time : 3.10452294349670 s ( x 110.430458154017 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.136513 GB ] [ VIRT MEM : 8.919765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.236097 s ] [ CPU TIME: 348.845798 s ] <<<<< .. + + Read mo_coef + Buffers : 34.05917 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.901016 GB ] [ VIRT MEM : 11.799889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.393039 s ] [ CPU TIME: 366.141138 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.901016 GB ] [ VIRT MEM : 11.799889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.394149 s ] [ CPU TIME: 366.286640 s ] <<<<< .. + + 37.14286 % in 2.67857193946838 s 99.3486595153809 MB + Molecular integrals provided: + Size of MO map 99.3486595153809 MB + Number of MO integrals: 6410111 + cpu time : 313.758289000000 s + wall time : 3.08472704887390 s ( x 101.713468980842 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.364956 GB ] [ VIRT MEM : 9.233570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.296107 s ] [ CPU TIME: 664.190497 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.365181 GB ] [ VIRT MEM : 9.233570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.298259 s ] [ CPU TIME: 664.464799 s ] <<<<< .. + + * mo_label Canonical +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.365181 GB ] [ VIRT MEM : 9.233570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.337272 s ] [ CPU TIME: 669.420040 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.365181 GB ] [ VIRT MEM : 9.233570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.343200 s ] [ CPU TIME: 670.173262 s ] <<<<< .. + +* Dimension of the psi arrays 5242880 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.521244 GB ] [ VIRT MEM : 9.405449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.452928 s ] [ CPU TIME: 684.205079 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.560516 GB ] [ VIRT MEM : 9.448421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.479922 s ] [ CPU TIME: 686.517626 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.560516 GB ] [ VIRT MEM : 9.448421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.481676 s ] [ CPU TIME: 686.517925 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.419964 GB ] [ VIRT MEM : 11.572269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.718549 s ] [ CPU TIME: 715.730331 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.419964 GB ] [ VIRT MEM : 11.572269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.719264 s ] [ CPU TIME: 715.803521 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.419964 GB ] [ VIRT MEM : 11.572269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.726222 s ] [ CPU TIME: 716.485888 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.424248 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.753256 s ] [ CPU TIME: 719.921612 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.817060 s ] [ CPU TIME: 728.088365 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.817725 s ] [ CPU TIME: 728.175379 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.882525 s ] [ CPU TIME: 736.467808 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.892117 s ] [ CPU TIME: 737.686400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.892360 s ] [ CPU TIME: 737.718333 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077264149157 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.424389 GB ] [ VIRT MEM : 11.632378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.008857 s ] [ CPU TIME: 752.513198 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717281 GB ] [ VIRT MEM : 11.954662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.127204 s ] [ CPU TIME: 767.634090 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 11.954796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.344321 s ] [ CPU TIME: 790.623619 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.347311 s ] [ CPU TIME: 791.003628 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.476147 s ] [ CPU TIME: 807.366952 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.477059 s ] [ CPU TIME: 807.483334 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.478013 s ] [ CPU TIME: 807.603497 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.478847 s ] [ CPU TIME: 807.711725 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.479724 s ] [ CPU TIME: 807.822686 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.480552 s ] [ CPU TIME: 807.928515 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.481340 s ] [ CPU TIME: 808.028814 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.717648 GB ] [ VIRT MEM : 12.126675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.482131 s ] [ CPU TIME: 808.129582 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.766438 GB ] [ VIRT MEM : 12.179512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.499786 s ] [ CPU TIME: 810.276685 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.766655 GB ] [ VIRT MEM : 12.179512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.500278 s ] [ CPU TIME: 810.339624 s ] <<<<< .. + +* Energy of state 1 -278.7173193913808 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.766766 GB ] [ VIRT MEM : 12.179699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.049979 s ] [ CPU TIME: 871.982658 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.766766 GB ] [ VIRT MEM : 12.179699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.050727 s ] [ CPU TIME: 872.083315 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.766766 GB ] [ VIRT MEM : 12.179699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.051584 s ] [ CPU TIME: 872.191968 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.766766 GB ] [ VIRT MEM : 12.179699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.052381 s ] [ CPU TIME: 872.293235 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.767178 GB ] [ VIRT MEM : 12.738316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.053001 s ] [ CPU TIME: 872.371354 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.767403 GB ] [ VIRT MEM : 12.996235 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.054129 s ] [ CPU TIME: 872.516327 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7173193913808 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 93 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.770218 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.496010 s ] [ CPU TIME: 920.418527 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.770676 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.610104 s ] [ CPU TIME: 920.532110 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.770676 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.610930 s ] [ CPU TIME: 920.532368 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.770676 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.662372 s ] [ CPU TIME: 920.532706 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.770676 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.663704 s ] [ CPU TIME: 920.532957 s ] <<<<< .. + + Overlap of perturbed states: + 0.500688273745658 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3252192007263079E-12 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.71731939 +# PT2 -1.04919085 0.00000000 +# rPT2 -0.69913976 0.00000000 +# +# E+PT2 -279.76651024 0.00000000 +# E+rPT2 -279.41645916 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.717319391381 + Variance = 2.90628298734812 +/- 0.000000000000000E+000 + PT norm = 0.707593296849015 +/- 0.000000000000000E+000 + PT2 = -1.04919084646354 +/- 0.000000000000000E+000 + rPT2 = -0.699139764612672 +/- 0.000000000000000E+000 + E+PT2 = -279.766510237844 +/- 0.000000000000000E+000 + E+rPT2 = -279.416459155993 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.769241 GB ] [ VIRT MEM : 13.211086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.995261 s ] [ CPU TIME: 920.866245 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.79720508275 + Vee = 306.617454676155 + Vecp = 0.000000000000000E+000 + T = 278.354704600304 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.784534 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.179311 s ] [ CPU TIME: 944.158542 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.784538 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.217219 s ] [ CPU TIME: 948.968951 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.784538 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.255804 s ] [ CPU TIME: 953.864151 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.784546 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.339708 s ] [ CPU TIME: 964.495195 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.785919 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.493864 s ] [ CPU TIME: 984.223624 s ] <<<<< .. + +* Energy of state 1 -278.7408207378770 +* S^2 of state 1 0.2539533429744078E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.786144 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.933987 s ] [ CPU TIME: 1024.752670 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 1.786144 GB ] [ VIRT MEM : 13.234570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.934441 s ] [ CPU TIME: 1024.815118 s ] <<<<< .. + +* Number of selectors 5 +Starting slaves +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7408207378770 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.428683843122199 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3278829274439601E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.74082074 +# PT2 -0.99044786 0.00000000 +# rPT2 -0.69325895 0.00000000 +# +# E+PT2 -279.73126860 0.00000000 +# E+rPT2 -279.43407969 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.539533429744078E-002 + E = -278.740820737877 + Variance = 2.86552945606704 +/- 0.000000000000000E+000 + PT norm = 0.654739523109915 +/- 0.000000000000000E+000 + PT2 = -0.990447863881335 +/- 0.000000000000000E+000 + rPT2 = -0.693258952041372 +/- 0.000000000000000E+000 + E+PT2 = -279.731268601758 +/- 0.000000000000000E+000 + E+rPT2 = -279.434079689918 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.73702309283 + Vee = 306.529605149171 + Vecp = 0.000000000000000E+000 + T = 278.358870790866 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6991 -281.51127442 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.003010 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.045183 s ] [ CPU TIME: 1130.805448 s ] <<<<< .. + +* Energy of state 1 -278.7526902944654 +* S^2 of state 1 0.3119241463803644E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.003120 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.691252 s ] [ CPU TIME: 1177.249269 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + +.. >>>>> [ RES MEM : 2.003120 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.691684 s ] [ CPU TIME: 1177.308589 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7526902944654 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.403809935368187 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4906412553149607E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.75269029 +# PT2 -0.96236901 0.00000000 +# rPT2 -0.68554082 0.00000000 +# +# E+PT2 -279.71505930 0.00000000 +# E+rPT2 -279.43823111 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 3.119241463803644E-002 + E = -278.752690294465 + Variance = 2.83894001705224 +/- 0.000000000000000E+000 + PT norm = 0.635460412117220 +/- 0.000000000000000E+000 + PT2 = -0.962369008662148 +/- 0.000000000000000E+000 + rPT2 = -0.685540816043406 +/- 0.000000000000000E+000 + E+PT2 = -279.715059303128 +/- 0.000000000000000E+000 + E+rPT2 = -279.438231110509 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.70278034682 + Vee = 306.476197175443 + Vecp = 0.000000000000000E+000 + T = 278.366166461997 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6933 -279.80696888 + -0.6991 -280.50110299 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.004498 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.072692 s ] [ CPU TIME: 1286.700570 s ] <<<<< .. + +* Energy of state 1 -278.7659892672352 +* S^2 of state 1 0.1421025250640797E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.004608 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.779051 s ] [ CPU TIME: 1333.331829 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + +.. >>>>> [ RES MEM : 2.004608 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.779501 s ] [ CPU TIME: 1333.395213 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7659892672352 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.376646740510400 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6685580770373573E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.76598927 +# PT2 -0.93517388 0.00000000 +# rPT2 -0.67931289 0.00000000 +# +# E+PT2 -279.70116314 0.00000000 +# E+rPT2 -279.44530216 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.421025250640797E-002 + E = -278.765989267235 + Variance = 2.81446214973690 +/- 0.000000000000000E+000 + PT norm = 0.613715520832250 +/- 0.000000000000000E+000 + PT2 = -0.935173876806628 +/- 0.000000000000000E+000 + rPT2 = -0.679312890727440 +/- 0.000000000000000E+000 + E+PT2 = -279.701163144042 +/- 0.000000000000000E+000 + E+rPT2 = -279.445302157963 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.68517756177 + Vee = 306.439623399898 + Vecp = 0.000000000000000E+000 + T = 278.371838479725 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6855 -280.21657886 + -0.6933 -279.98407290 + -0.6991 -280.35021247 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.009853 GB ] [ VIRT MEM : 13.470909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.052390 s ] [ CPU TIME: 1468.399355 s ] <<<<< .. + +* Energy of state 1 -278.7774858374293 +* S^2 of state 1 0.7586596835705318E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.009964 GB ] [ VIRT MEM : 13.470947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.625188 s ] [ CPU TIME: 1530.169390 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 19 +* Number of unique alpha determinants 19 + +.. >>>>> [ RES MEM : 2.009964 GB ] [ VIRT MEM : 13.470947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.625656 s ] [ CPU TIME: 1530.233343 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7774858374293 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.357937497763850 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8222014931931959E-01 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.77748584 +# PT2 -0.91199907 0.00000000 +# rPT2 -0.67160608 0.00000000 +# +# E+PT2 -279.68948491 0.00000000 +# E+rPT2 -279.44909191 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 7.586596835705318E-003 + E = -278.777485837429 + Variance = 2.78529426088120 +/- 0.000000000000000E+000 + PT norm = 0.598278779302634 +/- 0.000000000000000E+000 + PT2 = -0.911999074618137 +/- 0.000000000000000E+000 + rPT2 = -0.671606076214810 +/- 0.000000000000000E+000 + E+PT2 = -279.689484912047 +/- 0.000000000000000E+000 + E+rPT2 = -279.449091913644 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.64055206909 + Vee = 306.385976053538 + Vecp = 0.000000000000000E+000 + T = 278.369363763211 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6793 -279.77934807 + -0.6855 -279.96567129 + -0.6933 -279.93786685 + -0.6991 -280.18628797 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.017048 GB ] [ VIRT MEM : 13.629047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.818306 s ] [ CPU TIME: 1649.578692 s ] <<<<< .. + +* Energy of state 1 -278.7899790769791 +* S^2 of state 1 0.1121308447933920E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.017319 GB ] [ VIRT MEM : 13.629230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.246562 s ] [ CPU TIME: 1702.488988 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 33 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 2.017467 GB ] [ VIRT MEM : 13.629230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.247084 s ] [ CPU TIME: 1702.558770 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7899790769791 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.339966316092566 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9876400618423598E-01 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.78997908 +# PT2 -0.88843820 0.00000000 +# rPT2 -0.66303025 0.00000000 +# +# E+PT2 -279.67841728 0.00000000 +# E+rPT2 -279.45300933 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.121308447933920E-002 + E = -278.789979076979 + Variance = 2.75553268646492 +/- 0.000000000000000E+000 + PT norm = 0.583066305056780 +/- 0.000000000000000E+000 + PT2 = -0.888438204928472 +/- 0.000000000000000E+000 + rPT2 = -0.663030252520988 +/- 0.000000000000000E+000 + E+PT2 = -279.678417281908 +/- 0.000000000000000E+000 + E+rPT2 = -279.453009329500 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.59129526079 + Vee = 306.333886792485 + Vecp = 0.000000000000000E+000 + T = 278.359702976411 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6716 -279.75587997 + -0.6793 -279.76668535 + -0.6855 -279.87131543 + -0.6933 -279.88470283 + -0.6991 -280.06414551 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.025089 GB ] [ VIRT MEM : 13.807117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.367267 s ] [ CPU TIME: 1825.508511 s ] <<<<< .. + +* Energy of state 1 -278.8069368954951 +* S^2 of state 1 0.1463765184293135E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.025276 GB ] [ VIRT MEM : 13.807117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.066010 s ] [ CPU TIME: 1885.154390 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 72 +* Number of unique alpha determinants 71 + +.. >>>>> [ RES MEM : 2.025425 GB ] [ VIRT MEM : 13.807117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.066991 s ] [ CPU TIME: 1885.282997 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8069368954951 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.320922515426355 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1211161708289270 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.80693690 +# PT2 -0.85901259 0.00000000 +# rPT2 -0.65031263 0.00000000 +# +# E+PT2 -279.66594949 0.00000000 +# E+rPT2 -279.45724952 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.463765184293135E-002 + E = -278.806936895495 + Variance = 2.71533517273749 +/- 0.000000000000000E+000 + PT norm = 0.566500234268579 +/- 0.000000000000000E+000 + PT2 = -0.859012590553826 +/- 0.000000000000000E+000 + rPT2 = -0.650312626608959 +/- 0.000000000000000E+000 + E+PT2 = -279.665949486049 +/- 0.000000000000000E+000 + E+rPT2 = -279.457249522104 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.64885816844 + Vee = 306.343958458904 + Vecp = 0.000000000000000E+000 + T = 278.390236399127 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6630 -279.67407071 + -0.6716 -279.70408288 + -0.6793 -279.72502848 + -0.6855 -279.79106208 + -0.6933 -279.81838733 + -0.6991 -279.94682577 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.036171 GB ] [ VIRT MEM : 14.022129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.645332 s ] [ CPU TIME: 2088.223588 s ] <<<<< .. + +* Energy of state 1 -278.8287653985201 +* S^2 of state 1 0.2034901965472197E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.036354 GB ] [ VIRT MEM : 14.022129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.480667 s ] [ CPU TIME: 2211.910457 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 127 +* Number of unique alpha determinants 126 + +.. >>>>> [ RES MEM : 2.036354 GB ] [ VIRT MEM : 14.022129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.481289 s ] [ CPU TIME: 2211.991397 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8287653985201 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.298456038215721 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1494333963203409 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.82876540 +# PT2 -0.82366844 0.00000000 +# rPT2 -0.63434449 0.00000000 +# +# E+PT2 -279.65243383 0.00000000 +# E+rPT2 -279.46310989 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.034901965472197E-002 + E = -278.828765398520 + Variance = 2.66338664083103 +/- 0.000000000000000E+000 + PT norm = 0.546311301563240 +/- 0.000000000000000E+000 + PT2 = -0.823668435158055 +/- 0.000000000000000E+000 + rPT2 = -0.634344491392949 +/- 0.000000000000000E+000 + E+PT2 = -279.652433833678 +/- 0.000000000000000E+000 + E+rPT2 = -279.463109889913 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.65443249179 + Vee = 306.311122075119 + Vecp = 0.000000000000000E+000 + T = 278.406818603231 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6503 -279.69591679 + -0.6630 -279.68679490 + -0.6716 -279.69780372 + -0.6793 -279.71034457 + -0.6855 -279.75075483 + -0.6933 -279.77460048 + -0.6991 -279.86374485 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.054783 GB ] [ VIRT MEM : 14.569618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.605537 s ] [ CPU TIME: 2442.234557 s ] <<<<< .. + +* Energy of state 1 -278.8569568493189 +* S^2 of state 1 0.2272033523489277E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.054794 GB ] [ VIRT MEM : 14.569618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.112856 s ] [ CPU TIME: 2498.910478 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 200 +* Number of unique alpha determinants 199 + +.. >>>>> [ RES MEM : 2.054794 GB ] [ VIRT MEM : 14.569618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.113651 s ] [ CPU TIME: 2499.013404 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8569568493189 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.272582343562559 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1855864027778658 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.85695685 +# PT2 -0.77980621 0.00000000 +# rPT2 -0.61277466 0.00000000 +# +# E+PT2 -279.63676306 0.00000000 +# E+rPT2 -279.46973151 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.272033523489277E-002 + E = -278.856956849319 + Variance = 2.59478878314882 +/- 0.000000000000000E+000 + PT norm = 0.522094190316804 +/- 0.000000000000000E+000 + PT2 = -0.779806209903971 +/- 0.000000000000000E+000 + rPT2 = -0.612774657646848 +/- 0.000000000000000E+000 + E+PT2 = -279.636763059223 +/- 0.000000000000000E+000 + E+rPT2 = -279.469731506966 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.67832943314 + Vee = 306.279380640983 + Vecp = 0.000000000000000E+000 + T = 278.434265527925 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6343 -279.65784418 + -0.6503 -279.67275631 + -0.6630 -279.67518514 + -0.6716 -279.68334887 + -0.6793 -279.69279116 + -0.6855 -279.71896010 + -0.6933 -279.73782817 + =========== =================== + +* Number of unique alpha determinants 332 +* Number of unique beta determinants 334 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.063019 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.547208 s ] [ CPU TIME: 2736.645906 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.561126 s ] [ CPU TIME: 2738.417150 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.569104 s ] [ CPU TIME: 2739.431004 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.571159 s ] [ CPU TIME: 2739.691908 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.628869 s ] [ CPU TIME: 2747.022132 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 14.632206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.629134 s ] [ CPU TIME: 2747.055831 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3689613193273544E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -278.8569568493 0.022720 0.187E-01 + 1 -278.8932072328 0.030744 0.165E-03 + 2 -278.8934414845 0.031722 0.447E-05 + 3 -278.8934478403 0.031659 0.213E-06 + 4 -278.8934481422 0.031655 0.610E-08 + 5 -278.8934481518 0.031653 0.153E-09 + 6 -278.8934481520 0.031653 0.347E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.065441 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.652142 s ] [ CPU TIME: 2749.990817 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.065441 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.652403 s ] [ CPU TIME: 2750.025918 s ] <<<<< .. + +* Energy of state 1 -278.8934481520388 +* S^2 of state 1 0.3165295139268190E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.065617 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.220189 s ] [ CPU TIME: 2810.090302 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 56 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.065617 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.298664 s ] [ CPU TIME: 2820.130326 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8934481520388 + +.. >>>>> [ RES MEM : 2.065861 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.337574 s ] [ CPU TIME: 2825.110876 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 56 + +.. >>>>> [ RES MEM : 2.065861 GB ] [ VIRT MEM : 14.633263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.387590 s ] [ CPU TIME: 2831.510599 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3396861106157303E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.621304 0.692E-03 2.509283 0.314E-02 0.243581 0.248E-03 1.8683 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.243504184501503 + ------- + +.. >>>>> [ RES MEM : 2.087292 GB ] [ VIRT MEM : 14.648903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.878599 s ] [ CPU TIME: 3125.540323 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 56 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.087292 GB ] [ VIRT MEM : 14.648903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.929565 s ] [ CPU TIME: 3132.084582 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2313773858068474 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.89344815 +# PT2 -0.72756161 0.00013386 +# rPT2 -0.58508980 0.00010765 +# +# E+PT2 -279.62100977 0.00013386 +# E+rPT2 -279.47853795 0.00010765 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 3.165295139268190E-002 + E = -278.893448152039 + Variance = 2.50793441577990 +/- 6.931669545311819E-004 + PT norm = 0.493461431625109 +/- 3.989966338880870E-005 + PT2 = -0.727561614959200 +/- 1.338621798603586E-004 + rPT2 = -0.585089800281505 +/- 1.076491591494093E-004 + E+PT2 = -279.621009766998 +/- 1.338621798603586E-004 + E+rPT2 = -279.478537952320 +/- 1.076491591494093E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1075.91639823413 + Vee = 306.375337128832 + Vecp = 0.000000000000000E+000 + T = 278.539886538343 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6128 -279.66465274 + -0.6343 -279.66189845 + -0.6503 -279.66789061 + -0.6630 -279.67022217 + -0.6716 -279.67560588 + -0.6793 -279.68215167 + -0.6855 -279.69917648 + =========== =================== + +* Number of unique alpha determinants 600 +* Number of unique beta determinants 601 + +.. >>>>> [ RES MEM : 2.091518 GB ] [ VIRT MEM : 14.648903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.391521 s ] [ CPU TIME: 3190.910635 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6883986294269562E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -278.8934481520 0.031653 0.216E-01 + 1 -278.9382976571 0.036870 0.626E-03 + 2 -278.9386692494 0.036863 0.199E-04 + 3 -278.9386915076 0.037060 0.737E-06 + 4 -278.9386924855 0.037072 0.209E-07 + 5 -278.9386925155 0.037069 0.635E-09 + 6 -278.9386925164 0.037070 0.215E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.094536 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.431908 s ] [ CPU TIME: 3196.062735 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.094536 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33.432134 s ] [ CPU TIME: 3196.092432 s ] <<<<< .. + +* Energy of state 1 -278.9386925164478 +* S^2 of state 1 0.3706952391889700E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.094658 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.016359 s ] [ CPU TIME: 3268.709795 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.094658 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.062866 s ] [ CPU TIME: 3274.661939 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9386925164478 + +.. >>>>> [ RES MEM : 2.094902 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.101553 s ] [ CPU TIME: 3279.612527 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + +.. >>>>> [ RES MEM : 2.094902 GB ] [ VIRT MEM : 14.650127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.150345 s ] [ CPU TIME: 3285.856140 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5852275043725967E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.604884 0.744E-03 2.399095 0.391E-02 0.211468 0.164E-03 2.9563 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.211586314479938 + ------- + +.. >>>>> [ RES MEM : 2.156425 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.746201 s ] [ CPU TIME: 3722.043513 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.156425 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.793880 s ] [ CPU TIME: 3728.144249 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2869939606063430 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.93869252 +# PT2 -0.66634586 0.00015747 +# rPT2 -0.54997804 0.00012997 +# +# E+PT2 -279.60503838 0.00015747 +# E+rPT2 -279.48867055 0.00012997 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 3.706952391889700E-002 + E = -278.938692516448 + Variance = 2.39805140823012 +/- 9.646103550981864E-004 + PT norm = 0.459985124194184 +/- 4.458213006706676E-005 + PT2 = -0.666345863091746 +/- 1.574680492286437E-004 + rPT2 = -0.549978037163426 +/- 1.299684944825704E-004 + E+PT2 = -279.605038379540 +/- 1.574680492286437E-004 + E+rPT2 = -279.488670553611 +/- 1.299684944825704E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.03153002341 + Vee = 306.375793622494 + Vecp = 0.000000000000000E+000 + T = 278.609317469549 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5851 -279.64738398 + -0.6128 -279.65435993 + -0.6343 -279.65601273 + -0.6503 -279.66044158 + -0.6630 -279.66298256 + -0.6716 -279.66706239 + -0.6793 -279.67191818 + =========== =================== + +* Number of unique alpha determinants 1069 +* Number of unique beta determinants 1068 + +.. >>>>> [ RES MEM : 2.158169 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.267531 s ] [ CPU TIME: 3788.455843 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1292630285024643E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -278.9386925164 0.037070 0.231E-01 + 1 -278.9925411248 0.039990 0.150E-02 + 2 -278.9931532674 0.038889 0.345E-04 + 3 -278.9931965589 0.039092 0.115E-05 + 4 -278.9931983125 0.039090 0.340E-07 + 5 -278.9931983682 0.039093 0.906E-09 + 6 -278.9931983696 0.039094 0.283E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.162163 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.311479 s ] [ CPU TIME: 3794.074758 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.162163 GB ] [ VIRT MEM : 14.708794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.311741 s ] [ CPU TIME: 3794.111438 s ] <<<<< .. + +* Energy of state 1 -278.9931983695560 +* S^2 of state 1 0.3909407462435031E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.162605 GB ] [ VIRT MEM : 14.709034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.333334 s ] [ CPU TIME: 3896.928514 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.162605 GB ] [ VIRT MEM : 14.709034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.380022 s ] [ CPU TIME: 3902.899346 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9931983695560 + +.. >>>>> [ RES MEM : 2.162865 GB ] [ VIRT MEM : 14.709034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.419609 s ] [ CPU TIME: 3907.967579 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + +.. >>>>> [ RES MEM : 2.162865 GB ] [ VIRT MEM : 14.709034 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.466554 s ] [ CPU TIME: 3913.975750 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1076304629445076 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.589486 0.110E-02 2.256456 0.406E-02 0.178577 0.356E-03 5.7235 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.178697751777043 + ------- + +.. >>>>> [ RES MEM : 2.282223 GB ] [ VIRT MEM : 14.830387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.260520 s ] [ CPU TIME: 4766.336855 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.282223 GB ] [ VIRT MEM : 14.830387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.307759 s ] [ CPU TIME: 4772.382959 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3526733938979333 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.99319837 +# PT2 -0.59685911 0.00014632 +# rPT2 -0.50637163 0.00012413 +# +# E+PT2 -279.59005748 0.00014632 +# E+rPT2 -279.49957000 0.00012413 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 3.909407462435031E-002 + E = -278.993198369556 + Variance = 2.26001161689145 +/- 7.674561557852071E-004 + PT norm = 0.422726568572455 +/- 4.307987151857581E-005 + PT2 = -0.596859106226974 +/- 1.463162361466343E-004 + rPT2 = -0.506371633717915 +/- 1.241338043837305E-004 + E+PT2 = -279.590057475783 +/- 1.463162361466343E-004 + E+rPT2 = -279.499570003274 +/- 1.241338043837305E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.04521652481 + Vee = 306.295391152893 + Vecp = 0.000000000000000E+000 + T = 278.648900587447 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5500 -279.62613793 + -0.5851 -279.63473941 + -0.6128 -279.64177181 + -0.6343 -279.64536988 + -0.6503 -279.64961376 + -0.6630 -279.65250481 + -0.6716 -279.65603652 + =========== =================== + +* Number of unique alpha determinants 1841 +* Number of unique beta determinants 1841 + +.. >>>>> [ RES MEM : 2.284496 GB ] [ VIRT MEM : 14.830387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.783154 s ] [ CPU TIME: 4832.922197 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2415011078119278E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -278.9931983696 0.039094 0.250E-01 + 1 -279.0576439504 0.044775 0.502E-03 + 2 -279.0581091334 0.044233 0.149E-04 + 3 -279.0581284250 0.044299 0.515E-06 + 4 -279.0581291925 0.044296 0.216E-07 + 5 -279.0581292267 0.044296 0.735E-09 + 6 -279.0581292279 0.044297 0.174E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.292362 GB ] [ VIRT MEM : 14.840176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.856741 s ] [ CPU TIME: 4842.337304 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.290009 GB ] [ VIRT MEM : 14.835281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.857448 s ] [ CPU TIME: 4842.430631 s ] <<<<< .. + +* Energy of state 1 -279.0581292278796 +* S^2 of state 1 0.4429680877896533E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.290615 GB ] [ VIRT MEM : 14.835758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.716187 s ] [ CPU TIME: 4928.280102 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.290615 GB ] [ VIRT MEM : 14.835758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.759323 s ] [ CPU TIME: 4933.801294 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -279.0581292278796 + +.. >>>>> [ RES MEM : 2.292088 GB ] [ VIRT MEM : 14.835758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.800475 s ] [ CPU TIME: 4939.068212 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.288349 GB ] [ VIRT MEM : 14.831848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.846619 s ] [ CPU TIME: 4944.974562 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10657 +* Number of fragmented tasks 417 +* Number of threads for PT2 128 +* Memory (Gb) 0.2059116691350937 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.577763 0.151E-02 2.087356 0.528E-02 0.145459 0.417E-03 5.7185 + 20 -279.577894 0.340E-03 2.089624 0.180E-02 0.145406 0.936E-04 7.0513 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.145420958254530 + ------- + +.. >>>>> [ RES MEM : 2.539257 GB ] [ VIRT MEM : 15.085293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.088069 s ] [ CPU TIME: 5964.928074 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.539257 GB ] [ VIRT MEM : 15.085293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.133519 s ] [ CPU TIME: 5970.747195 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4289136615862318 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.05812923 +# PT2 -0.51976752 0.00030837 +# rPT2 -0.45377860 0.00026922 +# +# E+PT2 -279.57789675 0.00030837 +# E+rPT2 -279.51190783 0.00026922 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 4.429680877896533E-002 + E = -279.058129227880 + Variance = 2.08934089920298 +/- 1.724771215142434E-003 + PT norm = 0.381340999965294 +/- 1.023056359974426E-004 + PT2 = -0.519767520839306 +/- 3.083749011669389E-004 + rPT2 = -0.453778601739017 +/- 2.692240777895853E-004 + E+PT2 = -279.577896748719 +/- 3.083749011669389E-004 + E+rPT2 = -279.511907829619 +/- 2.692240777895853E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.06517040477 + Vee = 306.208970825692 + Vecp = 0.000000000000000E+000 + T = 278.690343936285 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5064 -279.61835998 + -0.5500 -279.62152255 + -0.5851 -279.62703864 + -0.6128 -279.63247403 + -0.6343 -279.63606620 + -0.6503 -279.63978079 + -0.6630 -279.64255576 + =========== =================== + +* Number of unique alpha determinants 3114 +* Number of unique beta determinants 3114 + +.. >>>>> [ RES MEM : 2.542828 GB ] [ VIRT MEM : 15.081383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.142167 s ] [ CPU TIME: 6131.413983 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4517526552081108E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.0581292279 0.044297 0.259E-01 + 1 -279.1326297236 0.045402 0.510E-03 + 2 -279.1332038858 0.045181 0.130E-04 + 3 -279.1332249440 0.045201 0.562E-06 + 4 -279.1332257813 0.045202 0.240E-07 + 5 -279.1332258205 0.045203 0.922E-09 + 6 -279.1332258220 0.045203 0.339E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.556301 GB ] [ VIRT MEM : 15.107769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.309816 s ] [ CPU TIME: 6152.863736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.548985 GB ] [ VIRT MEM : 15.092129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.311152 s ] [ CPU TIME: 6153.038538 s ] <<<<< .. + +* Energy of state 1 -279.1332258220002 +* S^2 of state 1 0.4520294421311932E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.540680 GB ] [ VIRT MEM : 15.086246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.465361 s ] [ CPU TIME: 6260.293350 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.542126 GB ] [ VIRT MEM : 15.086246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.516980 s ] [ CPU TIME: 6266.896358 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -279.1332258220002 + +.. >>>>> [ RES MEM : 2.543163 GB ] [ VIRT MEM : 15.086071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.560149 s ] [ CPU TIME: 6272.424863 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.539524 GB ] [ VIRT MEM : 15.082336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.600466 s ] [ CPU TIME: 6277.584645 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21736 +* Number of fragmented tasks 628 +* Number of threads for PT2 128 +* Memory (Gb) 0.4024070486426353 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.569916 0.160E-02 1.880539 0.101E-01 0.113293 0.274E-03 8.1274 + 22 -279.571155 0.302E-03 1.887614 0.161E-02 0.113550 0.739E-04 9.3435 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.113535762723228 + ------- + +.. >>>>> [ RES MEM : 2.991425 GB ] [ VIRT MEM : 15.535786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.168275 s ] [ CPU TIME: 7580.091210 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.991432 GB ] [ VIRT MEM : 15.535786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.235750 s ] [ CPU TIME: 7588.728075 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5139590000010712 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.13322582 +# PT2 -0.43796987 0.00026061 +# rPT2 -0.39331460 0.00023404 +# +# E+PT2 -279.57119569 0.00026061 +# E+rPT2 -279.52654042 0.00023404 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 4.520294421311932E-002 + E = -279.133225822000 + Variance = 1.88841888277498 +/- 1.535378694824620E-003 + PT norm = 0.336950682924412 +/- 9.490584736158709E-005 + PT2 = -0.437969870809627 +/- 2.606101640767214E-004 + rPT2 = -0.393314597942092 +/- 2.340384321733695E-004 + E+PT2 = -279.571195692810 +/- 2.606101640767214E-004 + E+rPT2 = -279.526540419942 +/- 2.340384321733695E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.06178104481 + Vee = 306.092009736683 + Vecp = 0.000000000000000E+000 + T = 278.728819071212 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4538 -279.62172451 + -0.5064 -279.62033696 + -0.5500 -279.62130869 + -0.5851 -279.62434714 + -0.6128 -279.62793478 + -0.6343 -279.63068912 + -0.6503 -279.63354509 + =========== =================== + +* Number of unique alpha determinants 5645 +* Number of unique beta determinants 5645 + +.. >>>>> [ RES MEM : 2.994488 GB ] [ VIRT MEM : 15.535786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.030748 s ] [ CPU TIME: 7685.253398 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8714684098958969E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.1332258220 0.045203 0.248E-01 + 1 -279.2119103908 0.040673 0.121E-02 + 2 -279.2127551851 0.039242 0.363E-04 + 3 -279.2128119933 0.039274 0.121E-05 + 4 -279.2128142348 0.039255 0.463E-07 + 5 -279.2128143223 0.039255 0.147E-08 + 6 -279.2128143253 0.039256 0.410E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.021255 GB ] [ VIRT MEM : 15.589508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.474809 s ] [ CPU TIME: 7742.040375 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.006584 GB ] [ VIRT MEM : 15.557274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.476930 s ] [ CPU TIME: 7742.315294 s ] <<<<< .. + +* Energy of state 1 -279.2128143253011 +* S^2 of state 1 0.3925621720808976E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.987000 GB ] [ VIRT MEM : 15.537693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.758723 s ] [ CPU TIME: 7855.652681 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.987000 GB ] [ VIRT MEM : 15.537693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.812644 s ] [ CPU TIME: 7862.554912 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -279.2128143253011 + +.. >>>>> [ RES MEM : 2.987751 GB ] [ VIRT MEM : 15.537693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.857311 s ] [ CPU TIME: 7868.271836 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.987751 GB ] [ VIRT MEM : 15.537693 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.902548 s ] [ CPU TIME: 7874.061752 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 57546 +* Number of fragmented tasks 13829 +* Number of threads for PT2 128 +* Memory (Gb) 0.7953978076577186 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.570214 0.189E-02 1.655210 0.660E-02 0.085563 0.502E-03 8.6846 + 15 -279.570090 0.478E-03 1.655393 0.200E-02 0.085510 0.133E-03 10.0766 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.550434530037762E-002 + ------- + +.. >>>>> [ RES MEM : 3.542110 GB ] [ VIRT MEM : 16.066399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.443923 s ] [ CPU TIME: 9290.851077 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.542110 GB ] [ VIRT MEM : 16.066399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.490087 s ] [ CPU TIME: 9296.759140 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6008311379305357 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.21281433 +# PT2 -0.35733455 0.00043570 +# rPT2 -0.32918758 0.00040138 +# +# E+PT2 -279.57014887 0.00043570 +# E+rPT2 -279.54200191 0.00040138 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 3.925621720808976E-002 + E = -279.212814325301 + Variance = 1.65628686088303 +/- 1.854450759111743E-003 + PT norm = 0.292411260556733 +/- 2.097383878737078E-004 + PT2 = -0.357334549683381 +/- 4.356965402306139E-004 + rPT2 = -0.329187581081953 +/- 4.013770576939047E-004 + E+PT2 = -279.570148874985 +/- 4.356965402306139E-004 + E+rPT2 = -279.542001906383 +/- 4.013770576939047E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.07307976619 + Vee = 305.960614830957 + Vecp = 0.000000000000000E+000 + T = 278.791924195015 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3933 -279.62137141 + -0.4538 -279.62152242 + -0.5064 -279.62088071 + -0.5500 -279.62130043 + -0.5851 -279.62310179 + -0.6128 -279.62548126 + -0.6343 -279.62748820 + =========== =================== + +* Number of unique alpha determinants 10539 +* Number of unique beta determinants 10538 + +.. >>>>> [ RES MEM : 3.548607 GB ] [ VIRT MEM : 16.066399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.628934 s ] [ CPU TIME: 9420.234023 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1702081710100174 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.2128143253 0.039256 0.224E-01 + 1 -279.2923704296 0.029569 0.112E-02 + 2 -279.2932158208 0.028468 0.323E-04 + 3 -279.2932660334 0.028339 0.110E-05 + 4 -279.2932681524 0.028308 0.453E-07 + 5 -279.2932682357 0.028303 0.143E-08 + 6 -279.2932682386 0.028303 0.521E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.615612 GB ] [ VIRT MEM : 16.172600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.954201 s ] [ CPU TIME: 9589.392981 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.586388 GB ] [ VIRT MEM : 16.108139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.958216 s ] [ CPU TIME: 9589.908505 s ] <<<<< .. + +* Energy of state 1 -279.2932682385591 +* S^2 of state 1 0.2830348401920773E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.548923 GB ] [ VIRT MEM : 16.065166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.473538 s ] [ CPU TIME: 9692.914008 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.549622 GB ] [ VIRT MEM : 16.065166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.532396 s ] [ CPU TIME: 9700.447891 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -279.2932682385591 + +.. >>>>> [ RES MEM : 3.564178 GB ] [ VIRT MEM : 16.078690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.586321 s ] [ CPU TIME: 9707.349536 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.564178 GB ] [ VIRT MEM : 16.078690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.632542 s ] [ CPU TIME: 9713.265210 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 136488 +* Number of fragmented tasks 23384 +* Number of threads for PT2 128 +* Memory (Gb) 1.581379325687885 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.573972 0.365E-02 1.418046 0.233E-01 0.061416 0.749E-03 7.6708 + 5 -279.572751 0.235E-02 1.410125 0.149E-01 0.061209 0.446E-03 9.1361 + 6 -279.573667 0.212E-02 1.414330 0.128E-01 0.061400 0.411E-03 10.6873 + 7 -279.574319 0.190E-02 1.416804 0.110E-01 0.061568 0.387E-03 12.2271 + 8 -279.573711 0.176E-02 1.414426 0.957E-02 0.061420 0.385E-03 13.7985 + 9 -279.573754 0.155E-02 1.413134 0.851E-02 0.061475 0.343E-03 15.4343 + 11 -279.574390 0.132E-02 1.417661 0.758E-02 0.061579 0.285E-03 17.6016 + 12 -279.574507 0.121E-02 1.419366 0.712E-02 0.061574 0.260E-03 19.0576 + 13 -279.573974 0.124E-02 1.415320 0.773E-02 0.061503 0.249E-03 20.2612 + 14 -279.574024 0.112E-02 1.414862 0.704E-02 0.061543 0.226E-03 21.8880 + 15 -279.574025 0.104E-02 1.413229 0.675E-02 0.061591 0.215E-03 23.0017 + 17 -279.574155 0.915E-03 1.413523 0.592E-02 0.061632 0.191E-03 24.2633 + 18 -279.574014 0.873E-03 1.413433 0.558E-02 0.061583 0.187E-03 25.5303 + 19 -279.573814 0.850E-03 1.412296 0.540E-02 0.061540 0.182E-03 27.1487 + 20 -279.573806 0.806E-03 1.412439 0.512E-02 0.061526 0.173E-03 28.5361 + 22 -279.573474 0.730E-03 1.411335 0.475E-02 0.061430 0.148E-03 30.1963 + 24 -279.573513 0.706E-03 1.410835 0.454E-02 0.061462 0.148E-03 32.2845 + 26 -279.573235 0.696E-03 1.409404 0.446E-02 0.061409 0.142E-03 33.9909 + 27 -279.573253 0.605E-03 1.409357 0.404E-02 0.061420 0.122E-03 36.0142 + 29 -279.573048 0.629E-03 1.408420 0.412E-02 0.061375 0.126E-03 38.5543 + 30 -279.572976 0.612E-03 1.408037 0.400E-02 0.061361 0.122E-03 39.7223 + 32 -279.573173 0.614E-03 1.409500 0.405E-02 0.061399 0.121E-03 42.0379 + 34 -279.572940 0.603E-03 1.407835 0.407E-02 0.061364 0.112E-03 44.6758 + 36 -279.572996 0.573E-03 1.408507 0.393E-02 0.061365 0.106E-03 46.1298 + 38 -279.573186 0.545E-03 1.409339 0.381E-02 0.061408 0.981E-04 47.7171 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.140845436357638E-002 + ------- + +.. >>>>> [ RES MEM : 4.776638 GB ] [ VIRT MEM : 17.280952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.924447 s ] [ CPU TIME: 15928.828234 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.776638 GB ] [ VIRT MEM : 17.280952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.994514 s ] [ CPU TIME: 15937.795817 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6859215113778410 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.29326824 +# PT2 -0.27991761 0.00054537 +# rPT2 -0.26372280 0.00051382 +# +# E+PT2 -279.57318585 0.00054537 +# E+rPT2 -279.55699104 0.00051382 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 2.830348401920773E-002 + E = -279.293268238559 + Variance = 1.40933868842914 +/- 3.807203287987026E-003 + PT norm = 0.247807292797400 +/- 1.979079978764338E-004 + PT2 = -0.279917612444662 +/- 5.453718290743440E-004 + rPT2 = -0.263722802747508 +/- 5.138189985507046E-004 + E+PT2 = -279.573185851004 +/- 5.453718290743440E-004 + E+rPT2 = -279.556991041307 +/- 5.138189985507046E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.14403234335 + Vee = 305.880432935853 + Vecp = 0.000000000000000E+000 + T = 278.862604754025 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3292 -279.61737430 + -0.3933 -279.61908313 + -0.4538 -279.61988104 + -0.5064 -279.61990038 + -0.5500 -279.62032692 + -0.5851 -279.62159432 + -0.6128 -279.62330002 + =========== =================== + +* Number of unique alpha determinants 20767 +* Number of unique beta determinants 20769 + +.. >>>>> [ RES MEM : 4.772854 GB ] [ VIRT MEM : 17.261974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.016884 s ] [ CPU TIME: 16198.086672 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3386508598923683 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.2932682386 0.028303 0.180E-01 + 1 -279.3643032605 0.018192 0.744E-03 + 2 -279.3649618467 0.017562 0.326E-04 + 3 -279.3650150677 0.017500 0.100E-05 + 4 -279.3650171337 0.017482 0.518E-07 + 5 -279.3650172316 0.017479 0.143E-08 + 6 -279.3650172349 0.017479 0.402E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.881538 GB ] [ VIRT MEM : 17.454872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.618465 s ] [ CPU TIME: 16892.385124 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.745003 GB ] [ VIRT MEM : 17.240017 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.631370 s ] [ CPU TIME: 16894.051696 s ] <<<<< .. + +* Energy of state 1 -279.3650172348869 +* S^2 of state 1 0.1747880588867641E-01 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.694958 GB ] [ VIRT MEM : 17.195538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.687034 s ] [ CPU TIME: 17010.019917 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.695751 GB ] [ VIRT MEM : 17.195538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.779514 s ] [ CPU TIME: 17021.859120 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -279.3650172348869 + +.. >>>>> [ RES MEM : 4.720085 GB ] [ VIRT MEM : 17.217030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.846903 s ] [ CPU TIME: 17030.484521 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.720085 GB ] [ VIRT MEM : 17.217030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.892470 s ] [ CPU TIME: 17036.315677 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 295705 +* Number of fragmented tasks 36545 +* Number of threads for PT2 128 +* Memory (Gb) 3.153342361748218 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.578223 0.845E-03 1.161952 0.571E-02 0.043049 0.234E-03 7.3896 + 11 -279.578560 0.466E-03 1.167068 0.360E-02 0.042984 0.129E-03 8.4358 + 14 -279.579256 0.577E-03 1.170794 0.429E-02 0.043129 0.136E-03 9.8232 + 15 -279.579252 0.537E-03 1.172099 0.420E-02 0.043084 0.134E-03 11.6398 + 20 -279.579071 0.409E-03 1.171045 0.353E-02 0.043071 0.853E-04 13.2879 + 22 -279.578956 0.379E-03 1.170470 0.325E-02 0.043046 0.795E-04 14.3130 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.304553051883965E-002 + ------- + +.. >>>>> [ RES MEM : 5.700531 GB ] [ VIRT MEM : 18.559708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.101395 s ] [ CPU TIME: 18949.628120 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.700531 GB ] [ VIRT MEM : 18.559708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.148449 s ] [ CPU TIME: 18955.649910 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7594890445036557 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.36501723 +# PT2 -0.21393856 0.00037926 +# rPT2 -0.20510951 0.00036360 +# +# E+PT2 -279.57895579 0.00037926 +# E+rPT2 -279.57012675 0.00036360 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 1.747880588867641E-002 + E = -279.365017234887 + Variance = 1.17046952802844 +/- 3.248081293970445E-003 + PT norm = 0.207474168317021 +/- 1.917013579785395E-004 + PT2 = -0.213938559658263 +/- 3.792562008337192E-004 + rPT2 = -0.205109511903900 +/- 3.636046459496996E-004 + E+PT2 = -279.578955794545 +/- 3.792562008337192E-004 + E+rPT2 = -279.570126746791 +/- 3.636046459496996E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.18927479522 + Vee = 305.809354862042 + Vecp = 0.000000000000000E+000 + T = 278.907176283377 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2637 -279.61609342 + -0.3292 -279.61668093 + -0.3933 -279.61782752 + -0.4538 -279.61860807 + -0.5064 -279.61885739 + -0.5500 -279.61928498 + -0.5851 -279.62025275 + =========== =================== + +* Number of unique alpha determinants 43241 +* Number of unique beta determinants 43242 + +.. >>>>> [ RES MEM : 4.302685 GB ] [ VIRT MEM : 16.762966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172.583600 s ] [ CPU TIME: 19243.985548 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6861023418605328 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.3650172349 0.017479 0.121E-01 + 1 -279.4158910714 0.006763 0.334E-03 + 2 -279.4162941855 0.006495 0.135E-04 + 3 -279.4163167146 0.006452 0.466E-06 + 4 -279.4163177190 0.006446 0.225E-07 + 5 -279.4163177658 0.006444 0.849E-09 + 6 -279.4163177677 0.006444 0.341E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.246674 GB ] [ VIRT MEM : 16.865734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.195531 s ] [ CPU TIME: 20406.420415 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.973396 GB ] [ VIRT MEM : 16.436035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.218546 s ] [ CPU TIME: 20409.366208 s ] <<<<< .. + +* Energy of state 1 -279.4163177677278 +* S^2 of state 1 0.6444024185110347E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.958645 GB ] [ VIRT MEM : 16.425873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.119860 s ] [ CPU TIME: 20527.457473 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.963501 GB ] [ VIRT MEM : 16.425873 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.236323 s ] [ CPU TIME: 20542.364723 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -279.4163177677278 + +.. >>>>> [ RES MEM : 4.015999 GB ] [ VIRT MEM : 16.474728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.336630 s ] [ CPU TIME: 20555.203630 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.015999 GB ] [ VIRT MEM : 16.474728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.383419 s ] [ CPU TIME: 20561.192985 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 585236 +* Number of fragmented tasks 50228 +* Number of threads for PT2 128 +* Memory (Gb) 6.297268433868885 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.583901 0.372E-02 0.987515 0.114E-01 0.031056 0.110E-02 10.4868 + 6 -279.584211 0.162E-02 0.986082 0.831E-02 0.031189 0.454E-03 12.0545 + 7 -279.584035 0.137E-02 0.986969 0.702E-02 0.031104 0.391E-03 13.3141 + 8 -279.583477 0.131E-02 0.983999 0.678E-02 0.031003 0.352E-03 15.1384 + 9 -279.583462 0.112E-02 0.984932 0.627E-02 0.030949 0.277E-03 16.9214 + 11 -279.583630 0.938E-03 0.986689 0.528E-02 0.030957 0.227E-03 18.4716 + 12 -279.584080 0.970E-03 0.986191 0.483E-02 0.031139 0.279E-03 19.9202 + 13 -279.584463 0.973E-03 0.989851 0.580E-02 0.031163 0.257E-03 21.4728 + 14 -279.584976 0.104E-02 0.992734 0.612E-02 0.031278 0.265E-03 23.0582 + 15 -279.585045 0.970E-03 0.992800 0.569E-02 0.031304 0.248E-03 24.7354 + 18 -279.585226 0.862E-03 0.993906 0.511E-02 0.031346 0.211E-03 26.9095 + 19 -279.585218 0.814E-03 0.994170 0.484E-02 0.031338 0.200E-03 28.9990 + 21 -279.584895 0.768E-03 0.992981 0.444E-02 0.031255 0.189E-03 30.5275 + 22 -279.584802 0.738E-03 0.992408 0.427E-02 0.031234 0.182E-03 31.6440 + 23 -279.584791 0.705E-03 0.993105 0.414E-02 0.031212 0.175E-03 32.8634 + 24 -279.584664 0.686E-03 0.992736 0.398E-02 0.031175 0.171E-03 33.9132 + 25 -279.584660 0.658E-03 0.992620 0.381E-02 0.031179 0.164E-03 35.4046 + 27 -279.584419 0.591E-03 0.990773 0.359E-02 0.031161 0.139E-03 37.5531 + 28 -279.584533 0.581E-03 0.990732 0.346E-02 0.031205 0.141E-03 38.9453 + 29 -279.584526 0.560E-03 0.990382 0.336E-02 0.031213 0.136E-03 40.4211 + 30 -279.584706 0.571E-03 0.991906 0.359E-02 0.031236 0.133E-03 42.0109 + 32 -279.584634 0.550E-03 0.991784 0.366E-02 0.031213 0.126E-03 44.0347 + 33 -279.584735 0.542E-03 0.992259 0.357E-02 0.031241 0.125E-03 45.6153 + 34 -279.584805 0.531E-03 0.992866 0.352E-02 0.031245 0.122E-03 47.0827 + 36 -279.584774 0.467E-03 0.992383 0.323E-02 0.031249 0.107E-03 49.0004 + 38 -279.584769 0.442E-03 0.991426 0.313E-02 0.031277 0.103E-03 50.4159 + 40 -279.584816 0.428E-03 0.991197 0.301E-02 0.031304 0.101E-03 53.1581 + 42 -279.584641 0.426E-03 0.991448 0.289E-02 0.031243 0.106E-03 55.0505 + 43 -279.584628 0.418E-03 0.991412 0.292E-02 0.031234 0.968E-04 56.5206 + 45 -279.584718 0.405E-03 0.991708 0.284E-02 0.031257 0.955E-04 57.8033 + 47 -279.584524 0.422E-03 0.989952 0.308E-02 0.031236 0.933E-04 59.7645 + 49 -279.584453 0.380E-03 0.990197 0.288E-02 0.031203 0.802E-04 61.1524 + 50 -279.584485 0.373E-03 0.990550 0.285E-02 0.031207 0.787E-04 62.2491 + 51 -279.584501 0.366E-03 0.990736 0.280E-02 0.031208 0.771E-04 63.5322 + 53 -279.584441 0.360E-03 0.990663 0.274E-02 0.031185 0.760E-04 65.2096 + 55 -279.584424 0.349E-03 0.990251 0.266E-02 0.031191 0.737E-04 67.1623 + 58 -279.584305 0.333E-03 0.989641 0.242E-02 0.031166 0.722E-04 68.6768 + 60 -279.584296 0.333E-03 0.989405 0.235E-02 0.031170 0.737E-04 69.7817 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.116710425301165E-002 + ------- + +.. >>>>> [ RES MEM : 4.304977 GB ] [ VIRT MEM : 16.921223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.482729 s ] [ CPU TIME: 29660.156818 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.304977 GB ] [ VIRT MEM : 16.921223 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.554307 s ] [ CPU TIME: 29669.318187 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8110122296346515 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.41631777 +# PT2 -0.16796218 0.00032822 +# rPT2 -0.16288551 0.00031830 +# +# E+PT2 -279.58427995 0.00032822 +# E+rPT2 -279.57920328 0.00031830 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 6.444024185110347E-003 + E = -279.416317767728 + Variance = 0.989234446298398 +/- 2.320822914752849E-003 + PT norm = 0.176542075021825 +/- 2.054744655669357E-004 + PT2 = -0.167962184750347 +/- 3.282229221261818E-004 + rPT2 = -0.162885514925363 +/- 3.183023593095999E-004 + E+PT2 = -279.584279952478 +/- 3.282229221261818E-004 + E+rPT2 = -279.579203282653 +/- 3.183023593095999E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.23319892281 + Vee = 305.764678973225 + Vecp = 0.000000000000000E+000 + T = 278.944475766945 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2051 -279.61421741 + -0.2637 -279.61520857 + -0.3292 -279.61589313 + -0.3933 -279.61684549 + -0.4538 -279.61757254 + -0.5064 -279.61790672 + -0.5500 -279.61832524 + =========== =================== + +* Number of unique alpha determinants 87437 +* Number of unique beta determinants 87430 + +.. >>>>> [ RES MEM : 4.158531 GB ] [ VIRT MEM : 16.524570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.748446 s ] [ CPU TIME: 30178.554925 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.377063356339931 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4163177677 0.006444 0.540E-02 + 1 -279.4391044918 0.002064 0.145E-03 + 2 -279.4393848079 0.002055 0.110E-04 + 3 -279.4394107698 0.002111 0.108E-05 + 4 -279.4394132424 0.002130 0.828E-07 + 5 -279.4394134294 0.002131 0.524E-08 + 6 -279.4394134413 0.002131 0.285E-09 + 7 -279.4394134420 0.002131 0.189E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.772305 GB ] [ VIRT MEM : 17.440769 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.117215 s ] [ CPU TIME: 32907.125078 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.196133 GB ] [ VIRT MEM : 16.581383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.164094 s ] [ CPU TIME: 32913.108359 s ] <<<<< .. + +* Energy of state 1 -279.4394134420035 +* S^2 of state 1 0.2131453596784082E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.197979 GB ] [ VIRT MEM : 16.581383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.538707 s ] [ CPU TIME: 33064.014895 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.067913 GB ] [ VIRT MEM : 16.430122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.770236 s ] [ CPU TIME: 33093.650381 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -279.4394134420035 + +.. >>>>> [ RES MEM : 4.164368 GB ] [ VIRT MEM : 16.520515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 289.955879 s ] [ CPU TIME: 33117.412933 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.164368 GB ] [ VIRT MEM : 16.520515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 290.004732 s ] [ CPU TIME: 33123.664978 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 1180679 +* Number of fragmented tasks 57687 +* Number of threads for PT2 128 +* Memory (Gb) 12.58518689572811 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.591410 0.947E-03 0.925245 0.885E-02 0.026906 0.322E-04 25.4622 + 4 -279.589576 0.211E-02 0.912745 0.149E-01 0.026589 0.348E-03 31.6030 + 5 -279.588857 0.180E-02 0.912105 0.113E-01 0.026365 0.372E-03 37.0475 + 6 -279.589620 0.166E-02 0.916807 0.104E-01 0.026516 0.339E-03 41.4480 + 7 -279.589688 0.139E-02 0.917444 0.871E-02 0.026532 0.284E-03 51.5529 + 8 -279.589203 0.130E-02 0.916069 0.763E-02 0.026416 0.272E-03 53.1467 + 9 -279.589249 0.110E-02 0.918576 0.727E-02 0.026378 0.219E-03 64.0292 + 11 -279.589946 0.101E-02 0.926339 0.820E-02 0.026416 0.180E-03 66.6999 + 12 -279.589305 0.113E-02 0.921672 0.887E-02 0.026324 0.189E-03 73.8604 + 13 -279.589423 0.104E-02 0.924380 0.860E-02 0.026297 0.175E-03 78.0676 + 14 -279.589265 0.978E-03 0.922991 0.807E-02 0.026289 0.162E-03 84.4874 + 15 -279.589196 0.912E-03 0.921492 0.766E-02 0.026308 0.152E-03 90.9915 + 17 -279.589513 0.874E-03 0.923980 0.699E-02 0.026358 0.159E-03 94.2669 + 18 -279.589691 0.843E-03 0.925159 0.670E-02 0.026381 0.151E-03 98.1787 + 19 -279.589569 0.806E-03 0.924229 0.640E-02 0.026369 0.143E-03 103.7403 + 20 -279.589336 0.800E-03 0.922711 0.626E-02 0.026327 0.142E-03 109.9866 + 21 -279.589151 0.783E-03 0.922149 0.598E-02 0.026277 0.145E-03 112.3198 + 22 -279.588922 0.781E-03 0.920514 0.593E-02 0.026243 0.142E-03 116.5206 + 23 -279.588878 0.748E-03 0.920111 0.568E-02 0.026235 0.136E-03 122.2235 + 24 -279.588827 0.717E-03 0.919421 0.548E-02 0.026237 0.130E-03 125.6818 + 25 -279.588766 0.687E-03 0.920015 0.529E-02 0.026200 0.126E-03 130.4150 + 26 -279.588830 0.663E-03 0.921021 0.518E-02 0.026197 0.121E-03 132.8186 + 27 -279.589079 0.686E-03 0.923075 0.539E-02 0.026228 0.121E-03 138.6184 + 28 -279.589114 0.662E-03 0.923285 0.520E-02 0.026243 0.117E-03 143.1597 + 29 -279.589011 0.647E-03 0.923074 0.502E-02 0.026219 0.115E-03 147.7531 + 30 -279.589024 0.625E-03 0.923467 0.487E-02 0.026213 0.112E-03 155.1193 + 31 -279.589049 0.604E-03 0.923325 0.471E-02 0.026222 0.108E-03 157.3241 + 32 -279.588974 0.590E-03 0.922186 0.470E-02 0.026225 0.105E-03 163.2215 + 33 -279.588942 0.573E-03 0.921547 0.460E-02 0.026233 0.102E-03 164.9309 + 34 -279.588882 0.559E-03 0.921462 0.446E-02 0.026217 0.100E-03 172.2616 + 35 -279.588922 0.553E-03 0.921637 0.437E-02 0.026229 0.101E-03 174.9945 + 36 -279.588788 0.554E-03 0.920370 0.444E-02 0.026218 0.985E-04 178.4222 + 37 -279.588678 0.550E-03 0.919686 0.437E-02 0.026200 0.976E-04 184.4863 + 38 -279.588681 0.536E-03 0.919673 0.425E-02 0.026201 0.950E-04 186.8367 + 39 -279.588678 0.522E-03 0.919317 0.416E-02 0.026206 0.926E-04 189.2494 + 40 -279.588565 0.521E-03 0.918475 0.414E-02 0.026190 0.916E-04 191.9572 + 41 -279.588479 0.515E-03 0.918098 0.405E-02 0.026171 0.915E-04 196.9824 + 42 -279.588449 0.504E-03 0.917856 0.396E-02 0.026169 0.893E-04 202.4381 + 43 -279.588449 0.504E-03 0.917571 0.398E-02 0.026176 0.869E-04 208.4748 + 44 -279.588433 0.493E-03 0.917638 0.389E-02 0.026166 0.855E-04 210.4963 + 45 -279.588321 0.495E-03 0.916687 0.392E-02 0.026153 0.847E-04 215.2614 + 47 -279.588411 0.485E-03 0.917438 0.386E-02 0.026165 0.823E-04 219.0264 + 48 -279.588396 0.475E-03 0.917469 0.377E-02 0.026157 0.809E-04 223.8381 + 49 -279.588357 0.472E-03 0.917300 0.374E-02 0.026147 0.798E-04 227.3773 + 50 -279.588436 0.469E-03 0.917894 0.371E-02 0.026155 0.785E-04 229.3146 + 51 -279.588456 0.460E-03 0.918013 0.364E-02 0.026158 0.770E-04 233.3858 + 52 -279.588390 0.456E-03 0.917852 0.357E-02 0.026142 0.772E-04 238.9550 + 54 -279.588464 0.443E-03 0.918158 0.345E-02 0.026163 0.759E-04 242.7810 + 55 -279.588476 0.435E-03 0.918629 0.342E-02 0.026156 0.749E-04 246.8817 + 56 -279.588387 0.444E-03 0.917893 0.343E-02 0.026143 0.782E-04 248.5425 + 58 -279.588432 0.431E-03 0.917797 0.332E-02 0.026163 0.770E-04 255.4691 + 60 -279.588275 0.431E-03 0.916420 0.335E-02 0.026148 0.760E-04 256.7786 + 61 -279.588213 0.429E-03 0.915985 0.332E-02 0.026139 0.753E-04 260.4097 + 62 -279.588299 0.431E-03 0.916302 0.329E-02 0.026160 0.771E-04 264.0689 + 63 -279.588320 0.424E-03 0.916277 0.323E-02 0.026168 0.763E-04 268.5826 + 65 -279.588280 0.416E-03 0.915884 0.316E-02 0.026167 0.745E-04 271.3368 + 67 -279.588201 0.401E-03 0.915302 0.306E-02 0.026158 0.701E-04 273.3415 + 68 -279.588157 0.397E-03 0.915095 0.302E-02 0.026148 0.698E-04 275.7573 + 69 -279.588174 0.392E-03 0.915272 0.298E-02 0.026148 0.688E-04 281.4061 + 71 -279.588177 0.381E-03 0.915198 0.291E-02 0.026152 0.669E-04 287.0818 + 72 -279.588179 0.375E-03 0.915088 0.287E-02 0.026158 0.663E-04 288.1487 + 74 -279.588236 0.369E-03 0.915534 0.284E-02 0.026164 0.646E-04 294.5989 + 75 -279.588330 0.376E-03 0.916284 0.290E-02 0.026175 0.647E-04 297.0235 + 76 -279.588285 0.374E-03 0.915830 0.289E-02 0.026171 0.640E-04 299.0496 + 77 -279.588301 0.370E-03 0.915803 0.286E-02 0.026177 0.634E-04 304.1150 + 78 -279.588373 0.372E-03 0.916154 0.284E-02 0.026191 0.640E-04 306.3018 + 79 -279.588294 0.375E-03 0.915590 0.286E-02 0.026180 0.641E-04 307.9136 + 80 -279.588307 0.371E-03 0.915721 0.283E-02 0.026181 0.633E-04 312.4158 + 82 -279.588236 0.365E-03 0.915485 0.276E-02 0.026163 0.630E-04 317.6692 + 84 -279.588256 0.341E-03 0.915580 0.262E-02 0.026166 0.577E-04 322.6587 + 85 -279.588254 0.337E-03 0.915674 0.260E-02 0.026164 0.571E-04 325.6359 + 86 -279.588287 0.335E-03 0.916023 0.259E-02 0.026167 0.565E-04 329.2486 + 87 -279.588259 0.332E-03 0.915762 0.257E-02 0.026165 0.559E-04 334.4134 + 89 -279.588245 0.326E-03 0.915689 0.252E-02 0.026162 0.552E-04 338.1566 + 91 -279.588143 0.327E-03 0.914990 0.251E-02 0.026145 0.553E-04 343.6632 + 92 -279.588121 0.324E-03 0.914816 0.249E-02 0.026143 0.547E-04 348.0907 + 93 -279.588108 0.321E-03 0.914756 0.246E-02 0.026140 0.542E-04 351.1143 + 96 -279.588142 0.312E-03 0.914962 0.240E-02 0.026144 0.527E-04 356.3274 + 97 -279.588083 0.314E-03 0.914516 0.242E-02 0.026136 0.526E-04 362.6681 + 100 -279.588121 0.313E-03 0.914793 0.242E-02 0.026139 0.518E-04 365.7265 + 103 -279.587963 0.303E-03 0.913672 0.232E-02 0.026117 0.500E-04 369.6924 + 104 -279.587922 0.303E-03 0.913345 0.232E-02 0.026112 0.497E-04 373.8850 + 105 -279.587950 0.301E-03 0.913618 0.232E-02 0.026117 0.494E-04 377.4863 + 106 -279.587972 0.299E-03 0.913809 0.230E-02 0.026120 0.491E-04 379.4832 + 107 -279.588001 0.298E-03 0.913979 0.229E-02 0.026125 0.489E-04 380.9510 + 108 -279.587988 0.295E-03 0.913809 0.227E-02 0.026124 0.484E-04 383.0375 + 109 -279.588000 0.293E-03 0.913929 0.225E-02 0.026125 0.480E-04 385.0541 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.612764028708106E-002 + ------- + +.. >>>>> [ RES MEM : 3.542664 GB ] [ VIRT MEM : 16.006569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.059633 s ] [ CPU TIME: 82320.103010 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.493504 GB ] [ VIRT MEM : 15.953079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.139415 s ] [ CPU TIME: 82330.315260 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8329523479413998 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.43941344 +# PT2 -0.14859882 0.00029032 +# rPT2 -0.14481515 0.00028293 +# +# E+PT2 -279.58801227 0.00029032 +# E+rPT2 -279.58422859 0.00028293 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.131453596784082E-003 + E = -279.439413442003 + Variance = 0.914000599965621 +/- 2.234540658952742E-003 + PT norm = 0.161640466118732 +/- 1.474008046894897E-004 + PT2 = -0.148598823850363 +/- 2.903194707764646E-004 + rPT2 = -0.144815145812454 +/- 2.829272493773207E-004 + E+PT2 = -279.588012265854 +/- 2.903194707764646E-004 + E+rPT2 = -279.584228587816 +/- 2.829272493773207E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.24725850314 + Vee = 305.733915334234 + Vecp = 0.000000000000000E+000 + T = 278.966203311984 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1629 -279.62450116 + -0.2051 -279.61725791 + -0.2637 -279.61653843 + -0.3292 -279.61661787 + -0.3933 -279.61717919 + -0.4538 -279.61768488 + -0.5064 -279.61793170 + =========== =================== + +* Number of unique alpha determinants 139813 +* Number of unique beta determinants 139832 + +.. >>>>> [ RES MEM : 3.457161 GB ] [ VIRT MEM : 15.951012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 691.288675 s ] [ CPU TIME: 83375.394139 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.570050004869699 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4394134420 0.002131 0.233E-02 + 1 -279.4491648154 0.002369 0.182E-03 + 2 -279.4495277553 0.002523 0.202E-04 + 3 -279.4495881259 0.002622 0.250E-05 + 4 -279.4495940744 0.002646 0.276E-06 + 5 -279.4495947378 0.002648 0.303E-07 + 6 -279.4495948132 0.002649 0.264E-08 + 7 -279.4495948198 0.002649 0.193E-09 + 8 -279.4495948203 0.002649 0.147E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.707375 GB ] [ VIRT MEM : 17.708183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 740.417510 s ] [ CPU TIME: 89316.435805 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.496403 GB ] [ VIRT MEM : 15.989422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 740.533527 s ] [ CPU TIME: 89331.285508 s ] <<<<< .. + +* Energy of state 1 -279.4495948203138 +* S^2 of state 1 0.2649034034350363E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.292175 GB ] [ VIRT MEM : 15.774559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.110795 s ] [ CPU TIME: 89505.695922 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.268612 GB ] [ VIRT MEM : 15.731586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.576886 s ] [ CPU TIME: 89565.355829 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -279.4495948203138 + +.. >>>>> [ RES MEM : 3.454639 GB ] [ VIRT MEM : 15.907207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 749.990801 s ] [ CPU TIME: 89618.333722 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.455112 GB ] [ VIRT MEM : 15.907207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 750.044282 s ] [ CPU TIME: 89625.180358 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 +* Number of tasks 2176324 +* Number of fragmented tasks 61332 +* Number of threads for PT2 128 +* Memory (Gb) 25.16102378491312 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.593414 0.178E-02 0.914660 0.193E-01 0.024495 0.257E-03 92.8024 + 4 -279.593106 0.124E-02 0.911879 0.133E-01 0.024412 0.195E-03 117.7228 + 5 -279.593532 0.945E-03 0.910796 0.956E-02 0.024546 0.197E-03 142.6952 + 6 -279.593111 0.880E-03 0.910864 0.770E-02 0.024406 0.217E-03 166.3994 + 7 -279.592784 0.813E-03 0.906185 0.809E-02 0.024400 0.181E-03 189.5983 + 8 -279.592399 0.806E-03 0.901400 0.855E-02 0.024386 0.157E-03 214.6446 + 9 -279.591832 0.905E-03 0.897374 0.863E-02 0.024302 0.158E-03 243.6273 + 10 -279.591076 0.112E-02 0.891401 0.985E-02 0.024202 0.174E-03 249.4501 + 11 -279.590678 0.109E-02 0.886491 0.102E-01 0.024202 0.157E-03 270.4784 + 12 -279.591144 0.110E-02 0.890186 0.100E-01 0.024243 0.149E-03 293.5928 + 13 -279.591587 0.111E-02 0.893406 0.979E-02 0.024307 0.152E-03 311.7272 + 14 -279.591832 0.105E-02 0.894318 0.909E-02 0.024367 0.153E-03 334.1523 + 15 -279.591731 0.985E-03 0.894004 0.846E-02 0.024336 0.145E-03 355.0390 + 17 -279.591356 0.956E-03 0.890554 0.786E-02 0.024304 0.152E-03 371.3253 + 18 -279.591755 0.997E-03 0.893606 0.804E-02 0.024358 0.161E-03 391.8362 + 19 -279.591379 0.102E-02 0.891946 0.778E-02 0.024273 0.175E-03 412.4441 + 20 -279.591480 0.970E-03 0.892632 0.741E-02 0.024282 0.166E-03 438.1734 + 21 -279.591827 0.986E-03 0.894480 0.728E-02 0.024344 0.170E-03 444.9371 + 22 -279.591886 0.942E-03 0.895303 0.699E-02 0.024349 0.162E-03 462.5557 + 23 -279.591802 0.904E-03 0.894914 0.669E-02 0.024331 0.156E-03 478.2080 + 24 -279.591684 0.873E-03 0.894067 0.646E-02 0.024307 0.151E-03 494.9096 + 25 -279.591928 0.872E-03 0.895536 0.637E-02 0.024347 0.150E-03 513.1316 + 26 -279.591965 0.828E-03 0.896540 0.609E-02 0.024331 0.142E-03 525.5712 + 27 -279.591865 0.803E-03 0.895023 0.606E-02 0.024333 0.137E-03 544.8342 + 28 -279.592011 0.787E-03 0.896172 0.595E-02 0.024353 0.134E-03 566.9565 + 29 -279.592096 0.764E-03 0.897143 0.582E-02 0.024356 0.129E-03 587.3253 + 30 -279.592237 0.752E-03 0.897499 0.563E-02 0.024392 0.130E-03 608.6755 + 31 -279.592222 0.727E-03 0.897599 0.545E-02 0.024382 0.126E-03 624.2294 + 32 -279.592110 0.713E-03 0.897260 0.528E-02 0.024351 0.126E-03 644.3089 + 33 -279.592332 0.684E-03 0.898671 0.509E-02 0.024387 0.121E-03 661.8121 + 34 -279.592364 0.664E-03 0.899039 0.495E-02 0.024386 0.117E-03 682.7110 + 35 -279.592337 0.645E-03 0.899009 0.481E-02 0.024381 0.114E-03 701.5457 + 36 -279.592278 0.630E-03 0.898511 0.470E-02 0.024377 0.111E-03 717.8377 + 37 -279.592283 0.613E-03 0.898555 0.457E-02 0.024373 0.108E-03 723.1058 + 38 -279.592211 0.600E-03 0.897673 0.453E-02 0.024377 0.105E-03 734.1422 + 39 -279.592062 0.608E-03 0.896558 0.462E-02 0.024354 0.104E-03 748.6265 + 40 -279.592145 0.599E-03 0.897130 0.454E-02 0.024364 0.102E-03 769.5981 + 41 -279.592126 0.584E-03 0.896491 0.448E-02 0.024374 0.100E-03 788.2545 + 42 -279.592237 0.581E-03 0.897667 0.453E-02 0.024381 0.978E-04 808.9086 + 43 -279.592298 0.570E-03 0.898252 0.446E-02 0.024387 0.957E-04 829.7680 + 44 -279.592398 0.566E-03 0.898887 0.440E-02 0.024400 0.944E-04 835.1844 + 45 -279.592279 0.566E-03 0.898065 0.438E-02 0.024382 0.940E-04 847.2944 + 46 -279.592271 0.554E-03 0.898056 0.428E-02 0.024377 0.920E-04 851.6634 + 47 -279.592259 0.551E-03 0.898252 0.421E-02 0.024367 0.918E-04 871.7387 + 48 -279.592346 0.546E-03 0.898285 0.412E-02 0.024394 0.940E-04 880.6180 + 49 -279.592279 0.539E-03 0.897508 0.411E-02 0.024392 0.921E-04 890.6792 + 50 -279.592548 0.594E-03 0.898797 0.423E-02 0.024448 0.106E-03 909.2327 + 51 -279.592472 0.587E-03 0.898041 0.422E-02 0.024439 0.104E-03 923.6853 + 52 -279.592381 0.583E-03 0.897522 0.417E-02 0.024422 0.104E-03 939.0531 + 53 -279.592299 0.577E-03 0.897064 0.411E-02 0.024408 0.103E-03 947.4536 + 54 -279.592195 0.576E-03 0.896316 0.411E-02 0.024392 0.102E-03 963.1658 + 55 -279.592268 0.570E-03 0.896897 0.407E-02 0.024401 0.101E-03 979.9482 + 56 -279.592281 0.545E-03 0.896666 0.388E-02 0.024417 0.990E-04 981.8160 + 57 -279.592268 0.535E-03 0.896554 0.381E-02 0.024413 0.973E-04 983.0216 + 58 -279.592261 0.526E-03 0.896676 0.375E-02 0.024410 0.957E-04 1004.0000 + 59 -279.592265 0.517E-03 0.896425 0.369E-02 0.024416 0.943E-04 1005.4920 + 60 -279.592348 0.515E-03 0.897059 0.369E-02 0.024429 0.935E-04 1016.3793 + 61 -279.592400 0.509E-03 0.897378 0.364E-02 0.024440 0.926E-04 1024.2452 + 62 -279.592521 0.516E-03 0.898315 0.370E-02 0.024456 0.924E-04 1030.8676 + 63 -279.592549 0.508E-03 0.898391 0.364E-02 0.024463 0.912E-04 1052.9532 + 64 -279.592577 0.501E-03 0.898678 0.360E-02 0.024464 0.898E-04 1057.0551 + 65 -279.592550 0.494E-03 0.898594 0.354E-02 0.024456 0.888E-04 1059.3656 + 67 -279.592569 0.481E-03 0.898800 0.345E-02 0.024455 0.864E-04 1069.5261 + 68 -279.592532 0.461E-03 0.898561 0.335E-02 0.024449 0.825E-04 1081.1451 + 69 -279.592524 0.454E-03 0.898410 0.331E-02 0.024450 0.813E-04 1097.9781 + 70 -279.592585 0.452E-03 0.898749 0.328E-02 0.024462 0.810E-04 1101.3911 + 71 -279.592513 0.451E-03 0.898179 0.328E-02 0.024453 0.804E-04 1121.9828 + 72 -279.592498 0.445E-03 0.898093 0.323E-02 0.024451 0.793E-04 1125.1352 + 73 -279.592503 0.439E-03 0.898348 0.320E-02 0.024445 0.784E-04 1130.8412 + 74 -279.592507 0.433E-03 0.898386 0.316E-02 0.024444 0.773E-04 1149.6266 + 75 -279.592533 0.428E-03 0.898312 0.311E-02 0.024454 0.768E-04 1156.5575 + 76 -279.592599 0.427E-03 0.898701 0.310E-02 0.024465 0.767E-04 1166.2491 + 77 -279.592543 0.425E-03 0.898310 0.308E-02 0.024456 0.764E-04 1181.9397 + 78 -279.592551 0.420E-03 0.898146 0.305E-02 0.024462 0.756E-04 1196.9139 + 79 -279.592505 0.417E-03 0.897872 0.302E-02 0.024455 0.750E-04 1199.4193 + 80 -279.592426 0.400E-03 0.897399 0.297E-02 0.024441 0.696E-04 1216.8308 + 81 -279.592433 0.395E-03 0.897490 0.293E-02 0.024440 0.687E-04 1221.7192 + 82 -279.592452 0.391E-03 0.897681 0.290E-02 0.024442 0.679E-04 1235.2664 + 83 -279.592436 0.386E-03 0.897501 0.287E-02 0.024443 0.671E-04 1237.4105 + 84 -279.592474 0.384E-03 0.897625 0.284E-02 0.024451 0.667E-04 1254.0454 + 85 -279.592438 0.381E-03 0.897318 0.283E-02 0.024448 0.660E-04 1262.2280 + 86 -279.592439 0.376E-03 0.897178 0.280E-02 0.024453 0.654E-04 1276.4135 + 87 -279.592408 0.373E-03 0.896906 0.278E-02 0.024450 0.647E-04 1291.6251 + 88 -279.592363 0.372E-03 0.896510 0.277E-02 0.024444 0.643E-04 1294.0129 + 89 -279.592328 0.369E-03 0.896020 0.279E-02 0.024446 0.636E-04 1304.5629 + 90 -279.592268 0.364E-03 0.895717 0.282E-02 0.024430 0.613E-04 1308.0614 + 91 -279.592291 0.361E-03 0.895800 0.279E-02 0.024435 0.608E-04 1323.7355 + 92 -279.592292 0.357E-03 0.895792 0.276E-02 0.024436 0.602E-04 1335.4382 + 93 -279.592228 0.359E-03 0.895372 0.276E-02 0.024425 0.604E-04 1343.5220 + 94 -279.592214 0.355E-03 0.895250 0.274E-02 0.024425 0.598E-04 1349.0812 + 95 -279.592217 0.351E-03 0.895272 0.271E-02 0.024424 0.592E-04 1353.6300 + 96 -279.592233 0.348E-03 0.895350 0.268E-02 0.024427 0.587E-04 1364.7570 + 97 -279.592289 0.349E-03 0.895817 0.269E-02 0.024434 0.585E-04 1381.0977 + 98 -279.592245 0.348E-03 0.895731 0.267E-02 0.024424 0.589E-04 1383.2556 + 99 -279.592254 0.345E-03 0.895635 0.264E-02 0.024428 0.584E-04 1386.1137 + 100 -279.592254 0.341E-03 0.895809 0.262E-02 0.024424 0.580E-04 1394.4911 + 101 -279.592281 0.339E-03 0.895978 0.260E-02 0.024429 0.576E-04 1398.2992 + 103 -279.592257 0.334E-03 0.895763 0.257E-02 0.024425 0.566E-04 1414.7368 + 104 -279.592220 0.333E-03 0.895528 0.256E-02 0.024419 0.564E-04 1429.4253 + 105 -279.592172 0.337E-03 0.895035 0.256E-02 0.024416 0.560E-04 1446.5772 + 107 -279.592161 0.331E-03 0.894869 0.253E-02 0.024418 0.551E-04 1454.1002 + 108 -279.592176 0.329E-03 0.894953 0.251E-02 0.024420 0.546E-04 1456.0715 + 109 -279.592174 0.326E-03 0.894877 0.249E-02 0.024422 0.541E-04 1461.3931 + 110 -279.592213 0.325E-03 0.895118 0.247E-02 0.024427 0.539E-04 1470.8434 + 111 -279.592228 0.322E-03 0.895310 0.246E-02 0.024427 0.534E-04 1484.2350 + 112 -279.592167 0.325E-03 0.894914 0.247E-02 0.024417 0.539E-04 1489.4913 + 113 -279.592194 0.324E-03 0.895365 0.249E-02 0.024417 0.534E-04 1501.9085 + 114 -279.592190 0.321E-03 0.895338 0.247E-02 0.024415 0.530E-04 1516.2989 + 115 -279.592186 0.318E-03 0.895321 0.245E-02 0.024413 0.526E-04 1524.7511 + 117 -279.592169 0.313E-03 0.895383 0.241E-02 0.024406 0.520E-04 1528.6537 + 118 -279.592145 0.312E-03 0.895278 0.239E-02 0.024400 0.519E-04 1538.9323 + 119 -279.592178 0.311E-03 0.895696 0.241E-02 0.024402 0.515E-04 1541.3181 + 120 -279.592166 0.308E-03 0.895644 0.239E-02 0.024399 0.511E-04 1558.1433 + 121 -279.592143 0.307E-03 0.895427 0.238E-02 0.024397 0.508E-04 1561.4025 + 122 -279.592105 0.307E-03 0.895205 0.237E-02 0.024389 0.509E-04 1566.9191 + 123 -279.592074 0.306E-03 0.895108 0.235E-02 0.024382 0.510E-04 1581.7165 + 124 -279.591948 0.291E-03 0.894254 0.228E-02 0.024364 0.479E-04 1599.1979 + 125 -279.591919 0.290E-03 0.894187 0.227E-02 0.024357 0.482E-04 1608.8805 + 126 -279.591906 0.288E-03 0.894124 0.225E-02 0.024353 0.479E-04 1623.1587 + 127 -279.591875 0.287E-03 0.893854 0.225E-02 0.024349 0.477E-04 1627.0086 + 128 -279.591879 0.285E-03 0.894015 0.224E-02 0.024347 0.474E-04 1642.4198 + 129 -279.591835 0.286E-03 0.893838 0.223E-02 0.024337 0.480E-04 1643.8944 + 130 -279.591845 0.284E-03 0.893959 0.221E-02 0.024338 0.477E-04 1645.1901 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.433779123494036E-002 + ------- + +.. >>>>> [ RES MEM : 4.202404 GB ] [ VIRT MEM : 16.437962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2407.507603 s ] [ CPU TIME: 299552.366886 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.093430 GB ] [ VIRT MEM : 16.321728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2407.602454 s ] [ CPU TIME: 299562.934744 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8405884064330343 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44959482 +# PT2 -0.14225062 0.00028429 +# rPT2 -0.13887081 0.00027753 +# +# E+PT2 -279.59184544 0.00028429 +# E+rPT2 -279.58846563 0.00027753 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.649034034350363E-003 + E = -279.449594820314 + Variance = 0.893958962381847 +/- 2.211812630768932E-003 + PT norm = 0.156005741031990 +/- 1.527972688139990E-004 + PT2 = -0.142250618999474 +/- 2.842864961809058E-004 + rPT2 = -0.138870810211910 +/- 2.775319807718608E-004 + E+PT2 = -279.591845439313 +/- 2.842864961809058E-004 + E+rPT2 = -279.588465630526 +/- 2.775319807718608E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.25756654196 + Vee = 305.714008389994 + Vecp = 0.000000000000000E+000 + T = 278.986236916731 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1448 -279.68745088 + -0.1629 -279.63763997 + -0.2051 -279.62276118 + -0.2637 -279.61969779 + -0.3292 -279.61881759 + -0.3933 -279.61883495 + -0.4538 -279.61900806 + =========== =================== + +* Number of unique alpha determinants 215495 +* Number of unique beta determinants 215405 + +.. >>>>> [ RES MEM : 4.611614 GB ] [ VIRT MEM : 17.193050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2423.866431 s ] [ CPU TIME: 301386.578085 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.803137600421906 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4495948203 0.002649 0.178E-02 + 1 -279.4575435344 0.003048 0.152E-03 + 2 -279.4578010513 0.003182 0.199E-04 + 3 -279.4578668833 0.003300 0.332E-05 + 4 -279.4578754466 0.003328 0.427E-06 + 5 -279.4578765374 0.003329 0.545E-07 + 6 -279.4578766795 0.003329 0.632E-08 + 7 -279.4578766963 0.003330 0.737E-09 + 8 -279.4578766982 0.003330 0.845E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.417187 GB ] [ VIRT MEM : 20.000866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2529.174053 s ] [ CPU TIME: 313633.219554 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.917141 GB ] [ VIRT MEM : 16.477413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2529.418590 s ] [ CPU TIME: 313649.531292 s ] <<<<< .. + +* Energy of state 1 -279.4578766982034 +* S^2 of state 1 0.3330342583308970E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.692249 GB ] [ VIRT MEM : 16.241043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2545.507399 s ] [ CPU TIME: 313874.607333 s ] <<<<< .. + +* Number of generators 2621425 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.507980 GB ] [ VIRT MEM : 15.883217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2546.485547 s ] [ CPU TIME: 313980.757023 s ] <<<<< .. + +* Number of selectors 2621425 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -279.4578766982034 + +.. >>>>> [ RES MEM : 3.898491 GB ] [ VIRT MEM : 16.228935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2547.495971 s ] [ CPU TIME: 314107.118844 s ] <<<<< .. + +* Number of generators 2621425 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.917858 GB ] [ VIRT MEM : 16.250423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2547.579130 s ] [ CPU TIME: 314114.028957 s ] <<<<< .. + +* Number of selectors 2621425 +* pt2_n_tasks_max 263 +* Number of tasks 4100535 +* Number of fragmented tasks 64686 +* Number of threads for PT2 128 +* Memory (Gb) 50.31263083126396 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.589386 0.470E-02 0.837895 0.261E-01 0.022088 0.801E-03 273.6990 + 4 -279.590086 0.314E-02 0.839666 0.170E-01 0.022270 0.555E-03 349.2545 + 5 -279.590558 0.243E-02 0.847855 0.156E-01 0.022252 0.420E-03 420.3590 + 6 -279.592510 0.284E-02 0.859372 0.175E-01 0.022592 0.492E-03 489.4171 + 7 -279.592536 0.238E-02 0.858454 0.146E-01 0.022630 0.414E-03 561.3588 + 8 -279.593443 0.225E-02 0.863324 0.136E-01 0.022787 0.392E-03 630.7278 + 9 -279.593093 0.201E-02 0.860955 0.122E-01 0.022736 0.348E-03 698.9399 + 10 -279.592004 0.206E-02 0.852143 0.138E-01 0.022593 0.339E-03 735.9498 + 11 -279.591709 0.188E-02 0.850492 0.126E-01 0.022541 0.310E-03 786.6613 + 12 -279.591861 0.172E-02 0.851881 0.115E-01 0.022555 0.283E-03 846.9243 + 13 -279.592261 0.163E-02 0.855245 0.111E-01 0.022598 0.264E-03 902.6156 + 14 -279.592671 0.157E-02 0.858051 0.107E-01 0.022667 0.254E-03 966.0709 + 15 -279.592988 0.149E-02 0.861314 0.105E-01 0.022693 0.237E-03 1027.1892 + 16 -279.592650 0.144E-02 0.858899 0.101E-01 0.022641 0.228E-03 1036.5994 + 17 -279.592514 0.136E-02 0.857638 0.956E-02 0.022627 0.214E-03 1079.7356 + 18 -279.592335 0.129E-02 0.855525 0.926E-02 0.022625 0.202E-03 1139.8219 + 19 -279.592791 0.130E-02 0.858206 0.916E-02 0.022708 0.209E-03 1207.3917 + 20 -279.592524 0.127E-02 0.856568 0.884E-02 0.022658 0.204E-03 1270.3412 + 21 -279.592605 0.121E-02 0.856725 0.841E-02 0.022684 0.196E-03 1284.6349 + 22 -279.592557 0.115E-02 0.856269 0.802E-02 0.022681 0.187E-03 1332.7710 + 23 -279.592724 0.109E-02 0.856398 0.754E-02 0.022736 0.183E-03 1375.5996 + 24 -279.592759 0.105E-02 0.856179 0.722E-02 0.022754 0.176E-03 1429.1773 + 25 -279.592645 0.101E-02 0.855474 0.696E-02 0.022736 0.169E-03 1471.0817 + 26 -279.592747 0.976E-03 0.856492 0.676E-02 0.022740 0.163E-03 1499.1087 + 27 -279.593161 0.103E-02 0.860332 0.757E-02 0.022780 0.161E-03 1557.6308 + 28 -279.593336 0.101E-02 0.862304 0.756E-02 0.022791 0.156E-03 1621.7962 + 29 -279.593624 0.101E-02 0.864577 0.764E-02 0.022829 0.155E-03 1681.1740 + 30 -279.593696 0.980E-03 0.865052 0.740E-02 0.022836 0.150E-03 1740.1812 + 31 -279.593629 0.950E-03 0.864865 0.716E-02 0.022817 0.146E-03 1780.7087 + 32 -279.593649 0.923E-03 0.865232 0.691E-02 0.022810 0.144E-03 1839.5655 + 33 -279.593775 0.903E-03 0.866898 0.690E-02 0.022815 0.139E-03 1878.2180 + 34 -279.593769 0.876E-03 0.867097 0.670E-02 0.022808 0.135E-03 1936.8985 + 35 -279.593782 0.850E-03 0.867298 0.650E-02 0.022810 0.131E-03 1971.6880 + 36 -279.593756 0.827E-03 0.866883 0.633E-02 0.022815 0.128E-03 2024.1490 + 37 -279.593878 0.813E-03 0.867940 0.625E-02 0.022829 0.125E-03 2041.3364 + 38 -279.593795 0.787E-03 0.867280 0.600E-02 0.022823 0.123E-03 2063.3534 + 39 -279.593849 0.768E-03 0.867339 0.584E-02 0.022838 0.120E-03 2101.7337 + 40 -279.593953 0.756E-03 0.868534 0.582E-02 0.022843 0.117E-03 2136.3785 + 41 -279.593869 0.742E-03 0.867987 0.570E-02 0.022829 0.115E-03 2197.5381 + 42 -279.593738 0.736E-03 0.866887 0.567E-02 0.022813 0.114E-03 2246.1343 + 43 -279.593743 0.719E-03 0.867472 0.557E-02 0.022802 0.112E-03 2300.9006 + 44 -279.593778 0.703E-03 0.867659 0.544E-02 0.022807 0.109E-03 2315.7083 + 45 -279.593694 0.694E-03 0.867114 0.532E-02 0.022791 0.109E-03 2353.0419 + 46 -279.593684 0.678E-03 0.867292 0.520E-02 0.022782 0.107E-03 2361.5723 + 47 -279.593849 0.684E-03 0.868477 0.523E-02 0.022808 0.108E-03 2417.9778 + 48 -279.593791 0.672E-03 0.868287 0.512E-02 0.022792 0.107E-03 2441.7345 + 49 -279.593797 0.658E-03 0.868213 0.502E-02 0.022798 0.105E-03 2467.6459 + 50 -279.593819 0.645E-03 0.868724 0.494E-02 0.022793 0.103E-03 2519.3185 + 51 -279.593766 0.635E-03 0.868217 0.487E-02 0.022785 0.101E-03 2555.9946 + 52 -279.593667 0.630E-03 0.867349 0.485E-02 0.022775 0.998E-04 2595.1952 + 53 -279.593537 0.632E-03 0.866621 0.482E-02 0.022751 0.101E-03 2617.9840 + 54 -279.593588 0.625E-03 0.866538 0.477E-02 0.022770 0.990E-04 2655.5026 + 55 -279.593498 0.620E-03 0.865761 0.475E-02 0.022760 0.977E-04 2691.6718 + 56 -279.593404 0.617E-03 0.864888 0.475E-02 0.022752 0.962E-04 2711.8607 + 58 -279.593406 0.595E-03 0.864507 0.459E-02 0.022761 0.936E-04 2760.5907 + 59 -279.593387 0.585E-03 0.864746 0.452E-02 0.022750 0.927E-04 2770.8190 + 60 -279.593426 0.577E-03 0.864927 0.444E-02 0.022758 0.915E-04 2794.2820 + 61 -279.593411 0.567E-03 0.864860 0.437E-02 0.022754 0.900E-04 2828.4288 + 62 -279.593340 0.563E-03 0.864365 0.433E-02 0.022744 0.892E-04 2853.6795 + 63 -279.593353 0.554E-03 0.864395 0.426E-02 0.022749 0.879E-04 2904.8657 + 64 -279.593309 0.547E-03 0.864384 0.419E-02 0.022736 0.875E-04 2917.9342 + 65 -279.593255 0.535E-03 0.864350 0.412E-02 0.022715 0.851E-04 2926.1789 + 67 -279.593498 0.551E-03 0.866390 0.427E-02 0.022743 0.856E-04 2952.5780 + 68 -279.593463 0.544E-03 0.866303 0.420E-02 0.022735 0.847E-04 2993.4461 + 69 -279.593578 0.549E-03 0.867243 0.425E-02 0.022749 0.845E-04 3029.0679 + 70 -279.593561 0.541E-03 0.867104 0.419E-02 0.022746 0.833E-04 3039.7169 + 71 -279.593504 0.536E-03 0.866752 0.415E-02 0.022736 0.828E-04 3087.5639 + 72 -279.593492 0.529E-03 0.866804 0.409E-02 0.022732 0.818E-04 3097.1743 + 73 -279.593519 0.522E-03 0.866658 0.403E-02 0.022744 0.816E-04 3112.4137 + 74 -279.593574 0.518E-03 0.866998 0.399E-02 0.022754 0.811E-04 3161.0571 + 75 -279.593581 0.511E-03 0.867302 0.395E-02 0.022749 0.801E-04 3175.3132 + 76 -279.593643 0.508E-03 0.867675 0.392E-02 0.022760 0.799E-04 3197.8188 + 77 -279.593731 0.504E-03 0.868017 0.388E-02 0.022781 0.790E-04 3239.6082 + 78 -279.593803 0.503E-03 0.868617 0.388E-02 0.022790 0.784E-04 3284.2575 + 79 -279.593769 0.497E-03 0.868399 0.383E-02 0.022785 0.776E-04 3292.1790 + 80 -279.593744 0.492E-03 0.868272 0.379E-02 0.022779 0.768E-04 3339.7108 + 81 -279.593711 0.487E-03 0.868204 0.374E-02 0.022770 0.764E-04 3353.6738 + 82 -279.593685 0.481E-03 0.867960 0.370E-02 0.022767 0.755E-04 3384.8061 + 83 -279.593602 0.483E-03 0.867559 0.368E-02 0.022751 0.765E-04 3393.7185 + 84 -279.593620 0.477E-03 0.867807 0.364E-02 0.022751 0.755E-04 3434.8288 + 85 -279.593640 0.472E-03 0.868155 0.362E-02 0.022750 0.747E-04 3458.4810 + 86 -279.593729 0.475E-03 0.868569 0.360E-02 0.022768 0.759E-04 3497.7216 + 87 -279.593715 0.470E-03 0.868436 0.356E-02 0.022766 0.750E-04 3537.3949 + 88 -279.593715 0.464E-03 0.868535 0.352E-02 0.022763 0.742E-04 3553.9300 + 89 -279.593702 0.459E-03 0.868576 0.348E-02 0.022758 0.735E-04 3572.5536 + 90 -279.593687 0.453E-03 0.868357 0.346E-02 0.022762 0.713E-04 3583.6955 + 91 -279.593686 0.448E-03 0.868292 0.342E-02 0.022763 0.705E-04 3626.1366 + 92 -279.593675 0.443E-03 0.868119 0.339E-02 0.022763 0.697E-04 3660.3887 + 93 -279.593744 0.444E-03 0.868595 0.339E-02 0.022774 0.697E-04 3686.4149 + 94 -279.593734 0.439E-03 0.868599 0.335E-02 0.022769 0.691E-04 3698.0818 + 95 -279.593764 0.435E-03 0.868590 0.331E-02 0.022779 0.691E-04 3706.3634 + 96 -279.593784 0.431E-03 0.868943 0.330E-02 0.022778 0.684E-04 3737.6648 + 97 -279.593763 0.427E-03 0.868820 0.327E-02 0.022775 0.677E-04 3778.3266 + 98 -279.593746 0.423E-03 0.868569 0.324E-02 0.022775 0.670E-04 3792.8810 + 100 -279.593776 0.417E-03 0.869022 0.321E-02 0.022774 0.659E-04 3819.3733 + 101 -279.593735 0.415E-03 0.868793 0.319E-02 0.022766 0.658E-04 3833.1483 + 102 -279.593712 0.411E-03 0.868720 0.315E-02 0.022760 0.653E-04 3835.7695 + 103 -279.593732 0.408E-03 0.868594 0.313E-02 0.022771 0.655E-04 3882.5790 + 104 -279.593704 0.405E-03 0.868320 0.311E-02 0.022768 0.649E-04 3930.6302 + 105 -279.593749 0.404E-03 0.868621 0.309E-02 0.022775 0.647E-04 3970.4913 + 106 -279.593821 0.401E-03 0.869093 0.307E-02 0.022786 0.643E-04 3974.2145 + 107 -279.593821 0.397E-03 0.869130 0.304E-02 0.022786 0.637E-04 3991.2128 + 108 -279.593863 0.396E-03 0.869202 0.302E-02 0.022797 0.641E-04 3998.4796 + 109 -279.593804 0.396E-03 0.868676 0.303E-02 0.022791 0.638E-04 4022.7029 + 110 -279.593824 0.393E-03 0.868759 0.301E-02 0.022795 0.634E-04 4039.8262 + 111 -279.593749 0.397E-03 0.868288 0.302E-02 0.022782 0.642E-04 4076.9874 + 112 -279.593676 0.400E-03 0.867657 0.306E-02 0.022774 0.642E-04 4088.6555 + 113 -279.593727 0.400E-03 0.868162 0.307E-02 0.022780 0.639E-04 4116.5730 + 114 -279.593736 0.397E-03 0.868130 0.304E-02 0.022783 0.634E-04 4158.9478 + 115 -279.593741 0.393E-03 0.868175 0.302E-02 0.022783 0.628E-04 4181.6935 + 116 -279.593695 0.393E-03 0.867810 0.301E-02 0.022777 0.625E-04 4185.7011 + 117 -279.593758 0.394E-03 0.868216 0.302E-02 0.022786 0.627E-04 4195.2848 + 118 -279.593784 0.392E-03 0.868327 0.299E-02 0.022792 0.624E-04 4213.7861 + 119 -279.593806 0.389E-03 0.868618 0.298E-02 0.022792 0.618E-04 4223.1338 + 120 -279.593834 0.387E-03 0.868825 0.296E-02 0.022796 0.614E-04 4268.1915 + 121 -279.593759 0.391E-03 0.868152 0.302E-02 0.022787 0.615E-04 4274.1979 + 122 -279.593795 0.389E-03 0.868250 0.299E-02 0.022796 0.615E-04 4302.3375 + 123 -279.593796 0.386E-03 0.868182 0.297E-02 0.022797 0.610E-04 4347.4476 + 124 -279.593796 0.383E-03 0.868098 0.295E-02 0.022799 0.606E-04 4390.5153 + 125 -279.593815 0.364E-03 0.868282 0.280E-02 0.022799 0.580E-04 4424.7667 + 126 -279.593788 0.362E-03 0.868246 0.278E-02 0.022792 0.579E-04 4472.9765 + 127 -279.593820 0.361E-03 0.868396 0.276E-02 0.022798 0.578E-04 4478.7361 + 128 -279.593798 0.359E-03 0.868274 0.274E-02 0.022794 0.575E-04 4514.2298 + 129 -279.593756 0.358E-03 0.867993 0.274E-02 0.022788 0.574E-04 4521.6408 + 130 -279.593808 0.359E-03 0.868389 0.275E-02 0.022794 0.573E-04 4528.5936 + 131 -279.593765 0.359E-03 0.868044 0.275E-02 0.022789 0.571E-04 4564.2982 + 132 -279.593782 0.357E-03 0.868176 0.273E-02 0.022792 0.567E-04 4579.1993 + 133 -279.593779 0.354E-03 0.868069 0.271E-02 0.022793 0.563E-04 4581.7332 + 134 -279.593811 0.353E-03 0.868281 0.270E-02 0.022798 0.561E-04 4615.2454 + 135 -279.593817 0.350E-03 0.868355 0.268E-02 0.022799 0.557E-04 4625.8413 + 136 -279.593786 0.349E-03 0.868199 0.266E-02 0.022793 0.556E-04 4645.8062 + 137 -279.593788 0.346E-03 0.868267 0.265E-02 0.022792 0.552E-04 4684.7615 + 138 -279.593859 0.351E-03 0.868845 0.269E-02 0.022801 0.555E-04 4716.1970 + 139 -279.593878 0.349E-03 0.868926 0.267E-02 0.022805 0.552E-04 4726.8700 + 140 -279.593933 0.351E-03 0.868960 0.269E-02 0.022823 0.553E-04 4738.1916 + 141 -279.593966 0.350E-03 0.869165 0.268E-02 0.022828 0.552E-04 4746.2669 + 142 -279.593934 0.349E-03 0.868946 0.267E-02 0.022822 0.551E-04 4782.4002 + 143 -279.593899 0.348E-03 0.868735 0.266E-02 0.022817 0.549E-04 4819.2615 + 144 -279.593890 0.346E-03 0.868612 0.264E-02 0.022816 0.545E-04 4839.0707 + 145 -279.593950 0.349E-03 0.868947 0.265E-02 0.022827 0.552E-04 4848.4430 + 146 -279.593935 0.347E-03 0.868785 0.263E-02 0.022826 0.548E-04 4874.4649 + 147 -279.593925 0.344E-03 0.868780 0.262E-02 0.022822 0.545E-04 4911.8416 + 148 -279.593944 0.343E-03 0.868855 0.260E-02 0.022826 0.543E-04 4921.4267 + 149 -279.593956 0.340E-03 0.869050 0.259E-02 0.022826 0.539E-04 4953.7925 + 150 -279.593936 0.339E-03 0.868873 0.258E-02 0.022824 0.536E-04 4962.8622 + 151 -279.593906 0.338E-03 0.868678 0.257E-02 0.022819 0.535E-04 4982.6089 + 152 -279.593884 0.336E-03 0.868571 0.255E-02 0.022814 0.533E-04 5020.1064 + 153 -279.593916 0.336E-03 0.868847 0.255E-02 0.022818 0.530E-04 5052.7447 + 154 -279.593925 0.334E-03 0.868965 0.254E-02 0.022818 0.527E-04 5083.3430 + 155 -279.593903 0.332E-03 0.868812 0.253E-02 0.022814 0.525E-04 5120.0919 + 156 -279.593895 0.330E-03 0.868717 0.251E-02 0.022813 0.522E-04 5143.3525 + 157 -279.593912 0.328E-03 0.868806 0.250E-02 0.022817 0.519E-04 5162.6889 + 158 -279.593969 0.326E-03 0.869253 0.249E-02 0.022824 0.516E-04 5176.1760 + 159 -279.593982 0.324E-03 0.869405 0.248E-02 0.022824 0.513E-04 5207.1508 + 160 -279.593957 0.323E-03 0.869243 0.247E-02 0.022820 0.512E-04 5230.9539 + 161 -279.594060 0.338E-03 0.870082 0.259E-02 0.022833 0.525E-04 5243.6251 + 162 -279.594078 0.336E-03 0.870247 0.258E-02 0.022834 0.522E-04 5252.8064 + 163 -279.594082 0.334E-03 0.870234 0.256E-02 0.022836 0.519E-04 5289.5479 + 164 -279.594150 0.339E-03 0.870594 0.257E-02 0.022848 0.532E-04 5294.1742 + 165 -279.594144 0.337E-03 0.870592 0.256E-02 0.022846 0.529E-04 5323.0192 + 166 -279.594147 0.335E-03 0.870670 0.254E-02 0.022846 0.526E-04 5325.1913 + 167 -279.594140 0.333E-03 0.870584 0.253E-02 0.022845 0.523E-04 5350.6572 + 168 -279.594161 0.332E-03 0.870770 0.252E-02 0.022848 0.521E-04 5366.3515 + 169 -279.594173 0.330E-03 0.870876 0.251E-02 0.022849 0.517E-04 5397.3146 + 170 -279.594160 0.328E-03 0.870705 0.250E-02 0.022848 0.514E-04 5434.7739 + 171 -279.594154 0.326E-03 0.870725 0.249E-02 0.022846 0.512E-04 5458.9855 + 172 -279.594132 0.325E-03 0.870640 0.247E-02 0.022841 0.511E-04 5493.8490 + 173 -279.594174 0.326E-03 0.870937 0.248E-02 0.022848 0.513E-04 5508.6611 + 174 -279.594138 0.326E-03 0.870699 0.247E-02 0.022842 0.513E-04 5527.5653 + 175 -279.594167 0.325E-03 0.870818 0.246E-02 0.022849 0.514E-04 5560.2760 + 176 -279.594147 0.324E-03 0.870741 0.245E-02 0.022844 0.513E-04 5574.9597 + 177 -279.594192 0.315E-03 0.871048 0.239E-02 0.022851 0.502E-04 5593.7045 + 178 -279.594190 0.313E-03 0.870976 0.237E-02 0.022853 0.500E-04 5598.0647 + 179 -279.594160 0.313E-03 0.870763 0.237E-02 0.022848 0.499E-04 5607.2299 + 180 -279.594160 0.311E-03 0.870700 0.236E-02 0.022850 0.497E-04 5617.1078 + 181 -279.594129 0.311E-03 0.870495 0.235E-02 0.022845 0.496E-04 5658.9711 + 182 -279.594160 0.311E-03 0.870701 0.235E-02 0.022850 0.496E-04 5687.3887 + 183 -279.594167 0.309E-03 0.870836 0.234E-02 0.022849 0.493E-04 5693.0015 + 184 -279.594187 0.308E-03 0.871008 0.233E-02 0.022851 0.491E-04 5701.3749 + 185 -279.594207 0.307E-03 0.871183 0.233E-02 0.022854 0.489E-04 5707.1694 + 186 -279.594172 0.307E-03 0.870870 0.234E-02 0.022850 0.488E-04 5731.0081 + 187 -279.594155 0.306E-03 0.870713 0.233E-02 0.022849 0.485E-04 5735.2842 + 188 -279.594148 0.305E-03 0.870565 0.232E-02 0.022850 0.483E-04 5761.1970 + 189 -279.594152 0.303E-03 0.870562 0.231E-02 0.022851 0.481E-04 5787.6262 + 190 -279.594143 0.302E-03 0.870413 0.230E-02 0.022851 0.478E-04 5819.7234 + 191 -279.594122 0.301E-03 0.870211 0.230E-02 0.022849 0.476E-04 5839.9384 + 192 -279.594113 0.299E-03 0.870028 0.229E-02 0.022851 0.474E-04 5852.7598 + 193 -279.594097 0.298E-03 0.869943 0.228E-02 0.022847 0.473E-04 5868.4366 + 194 -279.594117 0.297E-03 0.870045 0.227E-02 0.022851 0.472E-04 5900.8716 + 195 -279.594124 0.296E-03 0.870118 0.226E-02 0.022852 0.470E-04 5908.5135 + 196 -279.594117 0.295E-03 0.870031 0.225E-02 0.022852 0.468E-04 5918.0918 + 197 -279.594089 0.290E-03 0.869857 0.223E-02 0.022848 0.460E-04 5937.8010 + 198 -279.594126 0.291E-03 0.870111 0.223E-02 0.022853 0.461E-04 5964.3991 + 199 -279.594155 0.291E-03 0.870420 0.224E-02 0.022856 0.459E-04 5970.4552 + 200 -279.594147 0.290E-03 0.870346 0.223E-02 0.022855 0.457E-04 5975.8402 + 201 -279.594138 0.288E-03 0.870261 0.222E-02 0.022854 0.455E-04 6000.2110 + 202 -279.594141 0.287E-03 0.870248 0.221E-02 0.022855 0.453E-04 6005.1385 + 203 -279.594130 0.286E-03 0.870167 0.220E-02 0.022853 0.451E-04 6031.5411 + 204 -279.594127 0.284E-03 0.870170 0.219E-02 0.022852 0.449E-04 6041.5749 + 205 -279.594126 0.283E-03 0.870174 0.218E-02 0.022851 0.446E-04 6054.9009 + 206 -279.594114 0.282E-03 0.870093 0.217E-02 0.022850 0.445E-04 6064.9517 + 207 -279.594098 0.281E-03 0.870010 0.216E-02 0.022847 0.443E-04 6094.6280 + 208 -279.594093 0.280E-03 0.870010 0.215E-02 0.022846 0.441E-04 6099.5556 + 209 -279.594066 0.280E-03 0.869780 0.216E-02 0.022843 0.440E-04 6115.4248 + 210 -279.594083 0.279E-03 0.869931 0.215E-02 0.022845 0.439E-04 6128.3288 + 211 -279.594081 0.277E-03 0.869909 0.214E-02 0.022845 0.436E-04 6132.0143 + 212 -279.594096 0.276E-03 0.870074 0.214E-02 0.022846 0.435E-04 6141.8696 + 213 -279.594099 0.275E-03 0.870067 0.213E-02 0.022846 0.433E-04 6156.6239 + 214 -279.594103 0.274E-03 0.870067 0.212E-02 0.022847 0.431E-04 6173.8208 + 215 -279.594102 0.273E-03 0.870040 0.211E-02 0.022848 0.429E-04 6199.5944 + 216 -279.594080 0.272E-03 0.869827 0.211E-02 0.022846 0.427E-04 6217.9742 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.284583617170479E-002 + ------- + +.. >>>>> [ RES MEM : 5.315723 GB ] [ VIRT MEM : 17.362122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8787.447586 s ] [ CPU TIME: 1108126.113835 s ] <<<<< .. + +* Number of generators 2621425 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.156384 GB ] [ VIRT MEM : 17.194138 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8787.566098 s ] [ CPU TIME: 1108132.093532 s ] <<<<< .. + +* Number of selectors 2621425 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8475924908663295 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.45787670 +# PT2 -0.13620345 0.00027229 +# rPT2 -0.13316127 0.00026621 +# +# E+PT2 -279.59408015 0.00027229 +# E+rPT2 -279.59103797 0.00026621 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.330342583308970E-003 + E = -279.457876698203 + Variance = 0.869826804501965 +/- 2.108900940764716E-003 + PT norm = 0.151148391230952 +/- 1.413125210121583E-004 + PT2 = -0.136203452944998 +/- 2.722910551333151E-004 + rPT2 = -0.133161272332866 +/- 2.662092815007615E-004 + E+PT2 = -279.594080151148 +/- 2.722910551333151E-004 + E+rPT2 = -279.591037970536 +/- 2.662092815007615E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.26542506314 + Vee = 305.694385429666 + Vecp = 0.000000000000000E+000 + T = 279.005436520358 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1389 -279.65103163 + -0.1448 -279.66922126 + -0.1629 -279.64283625 + -0.2051 -279.62642129 + -0.2637 -279.62208422 + -0.3292 -279.62060736 + -0.3933 -279.62026826 + =========== =================== + +* Number of unique alpha determinants 340919 +* Number of unique beta determinants 340670 + +.. >>>>> [ RES MEM : 4.968128 GB ] [ VIRT MEM : 17.365505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8825.647822 s ] [ CPU TIME: 1112478.415855 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.133354902267456 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4578766982 0.003330 0.170E-02 + 1 -279.4657533784 0.003749 0.165E-03 + 2 -279.4659574892 0.003850 0.207E-04 + 3 -279.4660223230 0.003991 0.349E-05 + 4 -279.4660319586 0.004032 0.666E-06 + 5 -279.4660336059 0.004035 0.104E-06 + 6 -279.4660338756 0.004036 0.150E-07 + 7 -279.4660339207 0.004037 0.181E-08 + 8 -279.4660339258 0.004038 0.205E-09 + 9 -279.4660339264 0.004039 0.215E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.505379 GB ] [ VIRT MEM : 24.724869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9148.946022 s ] [ CPU TIME: 1150613.376180 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.270958 GB ] [ VIRT MEM : 17.677979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9149.355484 s ] [ CPU TIME: 1150629.223237 s ] <<<<< .. + +* Energy of state 1 -279.4660339263555 +* S^2 of state 1 0.4038588294789951E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.825375 GB ] [ VIRT MEM : 17.205280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9175.655767 s ] [ CPU TIME: 1150968.369917 s ] <<<<< .. + +* Number of generators 5242854 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.832996 GB ] [ VIRT MEM : 17.123772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9177.278141 s ] [ CPU TIME: 1151115.226355 s ] <<<<< .. + +* Number of selectors 5242854 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -279.4660339263555 + +.. >>>>> [ RES MEM : 5.660896 GB ] [ VIRT MEM : 17.876541 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9179.297914 s ] [ CPU TIME: 1151359.966498 s ] <<<<< .. + +* Number of generators 5242854 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.699844 GB ] [ VIRT MEM : 17.915607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9179.407022 s ] [ CPU TIME: 1151360.075447 s ] <<<<< .. + +* Number of selectors 5242854 +* pt2_n_tasks_max 525 +* Number of tasks 7666082 +* Number of fragmented tasks 67511 +* Number of threads for PT2 128 +* Memory (Gb) 51.79084856279194 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.594099 0.242E-02 0.833491 0.200E-01 0.021012 0.313E-03 793.6568 + 4 -279.595143 0.198E-02 0.839791 0.151E-01 0.021194 0.290E-03 987.9547 + 5 -279.594100 0.194E-02 0.831235 0.150E-01 0.021057 0.275E-03 1195.0495 + 6 -279.594476 0.161E-02 0.833409 0.123E-01 0.021134 0.236E-03 1401.1831 + 7 -279.594298 0.136E-02 0.832387 0.104E-01 0.021119 0.198E-03 1590.1731 + 8 -279.593911 0.124E-02 0.829027 0.957E-02 0.021081 0.175E-03 1786.2583 + 9 -279.594539 0.126E-02 0.831571 0.880E-02 0.021203 0.199E-03 1987.4586 + 10 -279.594756 0.115E-02 0.832179 0.787E-02 0.021255 0.185E-03 2063.5723 + 11 -279.594719 0.104E-02 0.832215 0.710E-02 0.021253 0.167E-03 2215.3017 + 12 -279.594516 0.991E-03 0.829686 0.705E-02 0.021245 0.157E-03 2397.8694 + 13 -279.594286 0.940E-03 0.830167 0.649E-02 0.021170 0.163E-03 2548.0101 + 14 -279.594712 0.971E-03 0.834139 0.724E-02 0.021210 0.156E-03 2730.7097 + 15 -279.594951 0.935E-03 0.836386 0.711E-02 0.021237 0.147E-03 2916.6579 + 16 -279.594693 0.912E-03 0.834239 0.699E-02 0.021199 0.143E-03 2949.6683 + 17 -279.594636 0.858E-03 0.833515 0.660E-02 0.021195 0.134E-03 3033.0801 + 18 -279.594548 0.819E-03 0.833183 0.620E-02 0.021179 0.134E-03 3194.6386 + 19 -279.594534 0.774E-03 0.833962 0.591E-02 0.021165 0.127E-03 3376.4973 + 20 -279.594448 0.739E-03 0.833105 0.567E-02 0.021157 0.121E-03 3565.9730 + 21 -279.594381 0.706E-03 0.833711 0.543E-02 0.021129 0.118E-03 3600.6015 + 22 -279.594361 0.673E-03 0.833538 0.517E-02 0.021128 0.113E-03 3754.8994 + 23 -279.594241 0.654E-03 0.833180 0.495E-02 0.021097 0.112E-03 3859.2614 + 24 -279.594421 0.647E-03 0.835030 0.514E-02 0.021119 0.109E-03 4003.4955 + 25 -279.594505 0.626E-03 0.835915 0.500E-02 0.021120 0.104E-03 4119.6426 + 26 -279.594664 0.623E-03 0.837499 0.507E-02 0.021132 0.101E-03 4205.6672 + 27 -279.594658 0.599E-03 0.837093 0.489E-02 0.021135 0.971E-04 4379.6689 + 28 -279.594766 0.587E-03 0.837819 0.477E-02 0.021149 0.945E-04 4560.8311 + 29 -279.594600 0.591E-03 0.836405 0.481E-02 0.021125 0.942E-04 4744.9414 + 30 -279.594675 0.575E-03 0.836208 0.465E-02 0.021152 0.949E-04 4921.9773 + 31 -279.594554 0.569E-03 0.836149 0.450E-02 0.021119 0.977E-04 5024.5894 + 32 -279.594495 0.559E-03 0.835536 0.439E-02 0.021116 0.961E-04 5203.8961 + 33 -279.594488 0.542E-03 0.835666 0.426E-02 0.021111 0.932E-04 5310.4709 + 34 -279.594318 0.553E-03 0.834588 0.427E-02 0.021081 0.954E-04 5480.1656 + 35 -279.594365 0.538E-03 0.834975 0.416E-02 0.021083 0.927E-04 5587.9524 + 36 -279.594367 0.523E-03 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0.205E-02 0.021345 0.440E-04 16774.3247 + 207 -279.595766 0.273E-03 0.842184 0.205E-02 0.021346 0.438E-04 16859.0228 + 208 -279.595765 0.272E-03 0.842123 0.204E-02 0.021347 0.436E-04 16899.7104 + 209 -279.595766 0.270E-03 0.842049 0.203E-02 0.021349 0.434E-04 16910.9873 + 210 -279.595743 0.270E-03 0.841886 0.203E-02 0.021346 0.433E-04 16939.4214 + 211 -279.595733 0.269E-03 0.841836 0.202E-02 0.021343 0.432E-04 16953.2096 + 212 -279.595705 0.269E-03 0.841641 0.202E-02 0.021339 0.432E-04 16982.4142 + 213 -279.595716 0.268E-03 0.841717 0.201E-02 0.021341 0.430E-04 17028.3299 + 214 -279.595752 0.269E-03 0.841962 0.202E-02 0.021347 0.432E-04 17064.3211 + 215 -279.595783 0.270E-03 0.842099 0.201E-02 0.021353 0.435E-04 17131.9129 + 216 -279.595778 0.269E-03 0.842048 0.200E-02 0.021353 0.433E-04 17182.1737 + 217 -279.595801 0.268E-03 0.842118 0.200E-02 0.021359 0.435E-04 17215.9557 + 218 -279.595798 0.267E-03 0.842075 0.199E-02 0.021360 0.433E-04 17283.1193 + 219 -279.595796 0.266E-03 0.842023 0.198E-02 0.021360 0.431E-04 17301.4212 + 220 -279.595813 0.265E-03 0.842104 0.197E-02 0.021364 0.431E-04 17328.7240 + 221 -279.595825 0.264E-03 0.842222 0.197E-02 0.021365 0.429E-04 17385.2617 + 222 -279.595810 0.264E-03 0.842028 0.197E-02 0.021364 0.427E-04 17409.7904 + 223 -279.595820 0.262E-03 0.842201 0.195E-02 0.021362 0.426E-04 17433.4586 + 224 -279.595832 0.261E-03 0.842290 0.195E-02 0.021364 0.424E-04 17483.1012 + 225 -279.595819 0.260E-03 0.842225 0.194E-02 0.021362 0.423E-04 17491.1576 + 226 -279.595807 0.260E-03 0.842081 0.194E-02 0.021361 0.421E-04 17537.6214 + 227 -279.595793 0.259E-03 0.842000 0.193E-02 0.021359 0.420E-04 17575.4392 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.135851231495458E-002 + ------- + +.. >>>>> [ RES MEM : 6.762657 GB ] [ VIRT MEM : 18.431480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26794.739073 s ] [ CPU TIME: 3395182.220949 s ] <<<<< .. + +* Number of generators 5242854 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.763569 GB ] [ VIRT MEM : 18.431480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26794.853984 s ] [ CPU TIME: 3395182.335705 s ] <<<<< .. + +* Number of selectors 5242854 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8549308482409386 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.46603393 +# PT2 -0.12975932 0.00025882 +# rPT2 -0.12704581 0.00025340 +# +# E+PT2 -279.59579325 0.00025882 +# E+rPT2 -279.59307974 0.00025340 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.038588294789951E-003 + E = -279.466033926356 + Variance = 0.841999693333814 +/- 1.928517049981382E-003 + PT norm = 0.146145517601309 +/- 1.438005835726299E-004 + PT2 = -0.129759319962978 +/- 2.588154212689761E-004 + rPT2 = -0.127045810455794 +/- 2.534031078689102E-004 + E+PT2 = -279.595793246319 +/- 2.588154212689761E-004 + E+rPT2 = -279.593079736811 +/- 2.534031078689102E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.27748666870 + Vee = 305.677042853193 + Vecp = 0.000000000000000E+000 + T = 279.026683474238 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1332 -279.63549646 + -0.1389 -279.64267910 + -0.1448 -279.65625155 + -0.1629 -279.64369690 + -0.2051 -279.62871069 + -0.2637 -279.62377667 + -0.3292 -279.62194403 + =========== =================== + +* Number of unique alpha determinants 549969 +* Number of unique beta determinants 550030 + +.. >>>>> [ RES MEM : 7.668018 GB ] [ VIRT MEM : 20.408089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26932.381340 s ] [ CPU TIME: 3410958.429786 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.57471474632621 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4660339263 0.004039 0.174E-02 + 1 -279.4743880994 0.004547 0.128E-03 + 2 -279.4745588558 0.004568 0.154E-04 + 3 -279.4746124439 0.004689 0.441E-05 + 4 -279.4746249183 0.004727 0.696E-06 + 5 -279.4746268599 0.004729 0.133E-06 + 6 -279.4746272337 0.004730 0.251E-07 + 7 -279.4746273090 0.004733 0.456E-08 + 8 -279.4746273217 0.004735 0.810E-09 + 9 -279.4746273239 0.004736 0.124E-09 + 10 -279.4746273243 0.004737 0.199E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.545742 GB ] [ VIRT MEM : 34.415909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28262.516065 s ] [ CPU TIME: 3564443.826275 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.530060 GB ] [ VIRT MEM : 20.236202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28263.575321 s ] [ CPU TIME: 3564452.805205 s ] <<<<< .. + +* Energy of state 1 -279.4746273242714 +* S^2 of state 1 0.4736584886523058E-02 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 7.519566 GB ] [ VIRT MEM : 20.236202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28318.461483 s ] [ CPU TIME: 3565003.547851 s ] <<<<< .. + +* Number of generators 10485713 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.764141 GB ] [ VIRT MEM : 18.552719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28321.864221 s ] [ CPU TIME: 3565221.890050 s ] <<<<< .. + +* Number of selectors 10485713 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.4746273242714 + +.. >>>>> [ RES MEM : 7.577126 GB ] [ VIRT MEM : 19.367172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28325.917530 s ] [ CPU TIME: 3565647.219158 s ] <<<<< .. + +* Number of generators 10485713 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.577126 GB ] [ VIRT MEM : 19.367172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28326.191602 s ] [ CPU TIME: 3565647.493083 s ] <<<<< .. + +* Number of selectors 10485713 +* pt2_n_tasks_max 870 +* Number of tasks 13992531 +* Number of fragmented tasks 69317 +* Number of threads for PT2 128 +* Memory (Gb) 51.60415717776865 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.598934 0.971E-03 0.828937 0.170E-01 0.019930 0.931E-04 484.4251 + 4 -279.597011 0.220E-02 0.815387 0.187E-01 0.019656 0.307E-03 553.4764 + 5 -279.596455 0.173E-02 0.808125 0.159E-01 0.019647 0.228E-03 612.9693 + 6 -279.595836 0.154E-02 0.802348 0.142E-01 0.019575 0.198E-03 670.6595 + 7 -279.595494 0.134E-02 0.802199 0.119E-01 0.019465 0.202E-03 732.1753 + 8 -279.595776 0.119E-02 0.800952 0.103E-01 0.019568 0.204E-03 785.8483 + 9 -279.596672 0.140E-02 0.806324 0.106E-01 0.019723 0.243E-03 847.4513 + 10 -279.596885 0.127E-02 0.807995 0.964E-02 0.019744 0.217E-03 880.9531 + 11 -279.597394 0.126E-02 0.814362 0.109E-01 0.019771 0.198E-03 916.7883 + 12 -279.597443 0.114E-02 0.815112 0.993E-02 0.019763 0.180E-03 955.0854 + 13 -279.597313 0.106E-02 0.815348 0.912E-02 0.019726 0.170E-03 1005.7859 + 14 -279.597510 0.999E-03 0.816114 0.847E-02 0.019767 0.162E-03 1050.2844 + 15 -279.597344 0.944E-03 0.814366 0.807E-02 0.019757 0.152E-03 1094.0506 + 16 -279.597264 0.886E-03 0.813448 0.760E-02 0.019752 0.142E-03 1108.8221 + 17 -279.597549 0.880E-03 0.815493 0.743E-02 0.019792 0.139E-03 1149.5129 + 18 -279.597443 0.836E-03 0.813696 0.723E-02 0.019802 0.132E-03 1184.9798 + 19 -279.597532 0.795E-03 0.813759 0.683E-02 0.019821 0.126E-03 1234.8494 + 20 -279.597524 0.754E-03 0.813911 0.648E-02 0.019820 0.119E-03 1297.7076 + 21 -279.597242 0.771E-03 0.811424 0.665E-02 0.019794 0.117E-03 1309.5999 + 22 -279.597015 0.764E-03 0.809431 0.659E-02 0.019768 0.115E-03 1342.0839 + 23 -279.597245 0.765E-03 0.810626 0.641E-02 0.019809 0.118E-03 1371.7501 + 24 -279.597093 0.748E-03 0.808799 0.640E-02 0.019804 0.113E-03 1416.0828 + 25 -279.597172 0.722E-03 0.808852 0.614E-02 0.019830 0.111E-03 1452.8589 + 26 -279.597139 0.694E-03 0.809166 0.591E-02 0.019807 0.109E-03 1467.1326 + 27 -279.597104 0.669E-03 0.809017 0.568E-02 0.019799 0.105E-03 1529.8736 + 28 -279.597515 0.762E-03 0.811905 0.614E-02 0.019860 0.119E-03 1576.8782 + 29 -279.597634 0.745E-03 0.811960 0.592E-02 0.019892 0.119E-03 1609.2528 + 30 -279.597934 0.780E-03 0.813171 0.585E-02 0.019957 0.133E-03 1661.9293 + 31 -279.597760 0.774E-03 0.811262 0.597E-02 0.019947 0.129E-03 1700.7133 + 32 -279.597916 0.766E-03 0.811852 0.581E-02 0.019984 0.130E-03 1739.7889 + 33 -279.598200 0.796E-03 0.813518 0.588E-02 0.020031 0.135E-03 1755.8040 + 34 -279.598417 0.803E-03 0.815375 0.597E-02 0.020054 0.134E-03 1814.9347 + 35 -279.598701 0.830E-03 0.817890 0.632E-02 0.020085 0.134E-03 1839.8306 + 36 -279.598634 0.810E-03 0.818023 0.614E-02 0.020060 0.132E-03 1869.1875 + 37 -279.598694 0.790E-03 0.818433 0.599E-02 0.020066 0.129E-03 1878.3745 + 38 -279.598612 0.773E-03 0.818072 0.584E-02 0.020047 0.127E-03 1903.9268 + 39 -279.598797 0.775E-03 0.819566 0.588E-02 0.020071 0.126E-03 1924.9162 + 40 -279.598659 0.768E-03 0.818758 0.579E-02 0.020045 0.125E-03 1958.8684 + 41 -279.598507 0.764E-03 0.818099 0.568E-02 0.020010 0.127E-03 2006.5363 + 42 -279.598597 0.750E-03 0.818819 0.558E-02 0.020019 0.123E-03 2049.3771 + 43 -279.598501 0.738E-03 0.818194 0.548E-02 0.020004 0.121E-03 2120.1835 + 45 -279.598348 0.720E-03 0.817319 0.529E-02 0.019972 0.120E-03 2152.2708 + 46 -279.598326 0.704E-03 0.816980 0.519E-02 0.019972 0.117E-03 2162.3403 + 47 -279.598326 0.694E-03 0.817094 0.507E-02 0.019973 0.115E-03 2201.9755 + 48 -279.598262 0.682E-03 0.816186 0.505E-02 0.019974 0.113E-03 2229.3532 + 49 -279.598087 0.691E-03 0.814633 0.518E-02 0.019953 0.113E-03 2238.3070 + 50 -279.598072 0.677E-03 0.814498 0.508E-02 0.019954 0.110E-03 2283.6632 + 51 -279.597950 0.675E-03 0.813519 0.508E-02 0.019938 0.109E-03 2305.4169 + 52 -279.598170 0.697E-03 0.814983 0.519E-02 0.019974 0.113E-03 2341.9419 + 53 -279.598121 0.686E-03 0.814393 0.513E-02 0.019972 0.111E-03 2349.0418 + 54 -279.598055 0.676E-03 0.814311 0.503E-02 0.019953 0.110E-03 2383.8746 + 55 -279.598088 0.664E-03 0.814482 0.494E-02 0.019958 0.108E-03 2411.6787 + 56 -279.598174 0.656E-03 0.815018 0.487E-02 0.019975 0.107E-03 2418.1986 + 58 -279.598216 0.634E-03 0.815643 0.478E-02 0.019974 0.104E-03 2462.5035 + 60 -279.598165 0.618E-03 0.815214 0.463E-02 0.019967 0.103E-03 2485.2699 + 61 -279.598305 0.624E-03 0.816188 0.466E-02 0.019991 0.104E-03 2496.9152 + 62 -279.598265 0.615E-03 0.815831 0.460E-02 0.019987 0.102E-03 2531.0331 + 63 -279.598352 0.611E-03 0.816144 0.454E-02 0.020007 0.103E-03 2567.0044 + 64 -279.598344 0.602E-03 0.816188 0.446E-02 0.020004 0.101E-03 2577.0836 + 65 -279.598272 0.597E-03 0.815787 0.441E-02 0.019991 0.100E-03 2584.2323 + 67 -279.598300 0.579E-03 0.815572 0.433E-02 0.020005 0.976E-04 2609.4980 + 68 -279.598302 0.570E-03 0.815363 0.427E-02 0.020010 0.963E-04 2628.1384 + 69 -279.598307 0.562E-03 0.815333 0.420E-02 0.020013 0.949E-04 2658.0836 + 70 -279.598363 0.556E-03 0.815702 0.416E-02 0.020022 0.940E-04 2687.8927 + 71 -279.598372 0.549E-03 0.816098 0.412E-02 0.020017 0.928E-04 2711.8829 + 72 -279.598407 0.542E-03 0.816720 0.411E-02 0.020013 0.916E-04 2715.4584 + 73 -279.598452 0.536E-03 0.816976 0.406E-02 0.020021 0.907E-04 2721.5535 + 74 -279.598351 0.539E-03 0.816503 0.403E-02 0.020000 0.921E-04 2767.0861 + 75 -279.598426 0.537E-03 0.817041 0.402E-02 0.020013 0.917E-04 2778.4748 + 76 -279.598315 0.541E-03 0.816243 0.404E-02 0.019996 0.920E-04 2803.0011 + 77 -279.598327 0.534E-03 0.816437 0.399E-02 0.019995 0.908E-04 2842.3422 + 78 -279.598206 0.527E-03 0.815468 0.402E-02 0.019979 0.878E-04 2863.0554 + 79 -279.598212 0.520E-03 0.815260 0.397E-02 0.019985 0.869E-04 2899.0144 + 80 -279.598164 0.516E-03 0.814870 0.394E-02 0.019977 0.861E-04 2919.7691 + 82 -279.598109 0.505E-03 0.814716 0.385E-02 0.019964 0.846E-04 2956.1948 + 83 -279.598084 0.499E-03 0.814564 0.380E-02 0.019959 0.837E-04 2960.5548 + 84 -279.598080 0.493E-03 0.814553 0.376E-02 0.019959 0.827E-04 2994.2306 + 85 -279.598038 0.489E-03 0.814306 0.372E-02 0.019950 0.821E-04 3015.3562 + 86 -279.597969 0.488E-03 0.813814 0.371E-02 0.019940 0.818E-04 3042.0267 + 87 -279.597987 0.483E-03 0.813753 0.367E-02 0.019948 0.812E-04 3077.0884 + 89 -279.597909 0.479E-03 0.813035 0.366E-02 0.019939 0.798E-04 3108.5873 + 90 -279.597868 0.475E-03 0.812649 0.364E-02 0.019935 0.791E-04 3110.0882 + 91 -279.597866 0.469E-03 0.812954 0.358E-02 0.019927 0.781E-04 3147.1207 + 92 -279.597879 0.464E-03 0.813026 0.354E-02 0.019929 0.773E-04 3167.5520 + 93 -279.597915 0.460E-03 0.813184 0.351E-02 0.019936 0.768E-04 3185.7437 + 94 -279.597902 0.455E-03 0.813036 0.347E-02 0.019935 0.760E-04 3191.3928 + 95 -279.597833 0.456E-03 0.812396 0.349E-02 0.019929 0.755E-04 3202.4632 + 96 -279.597809 0.452E-03 0.812267 0.346E-02 0.019925 0.748E-04 3242.9111 + 97 -279.597862 0.450E-03 0.812495 0.343E-02 0.019937 0.749E-04 3257.4141 + 98 -279.597899 0.447E-03 0.812869 0.342E-02 0.019939 0.741E-04 3267.5937 + 99 -279.597952 0.446E-03 0.813273 0.341E-02 0.019947 0.739E-04 3274.2333 + 100 -279.597873 0.448E-03 0.812552 0.345E-02 0.019939 0.736E-04 3289.8527 + 101 -279.597862 0.444E-03 0.812553 0.341E-02 0.019938 0.729E-04 3298.9289 + 102 -279.597806 0.443E-03 0.812225 0.340E-02 0.019926 0.730E-04 3309.0622 + 103 -279.597798 0.439E-03 0.812342 0.337E-02 0.019922 0.724E-04 3324.3685 + 104 -279.597777 0.435E-03 0.812262 0.333E-02 0.019917 0.719E-04 3366.4461 + 105 -279.597918 0.453E-03 0.813343 0.348E-02 0.019936 0.739E-04 3385.4507 + 106 -279.598020 0.451E-03 0.813698 0.341E-02 0.019963 0.750E-04 3391.4211 + 107 -279.597951 0.452E-03 0.813172 0.342E-02 0.019953 0.750E-04 3404.0261 + 109 -279.597872 0.451E-03 0.812600 0.341E-02 0.019942 0.746E-04 3438.4598 + 110 -279.597970 0.458E-03 0.813467 0.349E-02 0.019953 0.747E-04 3441.5047 + 111 -279.597929 0.455E-03 0.813210 0.347E-02 0.019945 0.744E-04 3462.4262 + 112 -279.597901 0.452E-03 0.813032 0.344E-02 0.019940 0.739E-04 3480.0021 + 113 -279.597860 0.450E-03 0.812650 0.343E-02 0.019935 0.734E-04 3506.0141 + 114 -279.597887 0.447E-03 0.812907 0.341E-02 0.019938 0.729E-04 3528.3875 + 115 -279.597908 0.444E-03 0.813130 0.339E-02 0.019939 0.722E-04 3545.2594 + 116 -279.597837 0.445E-03 0.812624 0.340E-02 0.019928 0.725E-04 3561.9720 + 117 -279.597887 0.444E-03 0.812910 0.338E-02 0.019937 0.725E-04 3564.5104 + 118 -279.597883 0.441E-03 0.813086 0.335E-02 0.019933 0.721E-04 3574.7953 + 119 -279.597837 0.439E-03 0.812738 0.334E-02 0.019926 0.717E-04 3589.0438 + 120 -279.597785 0.439E-03 0.812351 0.334E-02 0.019918 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0.812470 0.185E-02 0.019926 0.412E-04 6272.5766 + 319 -279.597826 0.252E-03 0.812368 0.185E-02 0.019925 0.411E-04 6274.3912 + 320 -279.597828 0.251E-03 0.812420 0.184E-02 0.019925 0.410E-04 6289.2671 + 321 -279.597832 0.250E-03 0.812473 0.184E-02 0.019925 0.409E-04 6304.1919 + 322 -279.597824 0.250E-03 0.812419 0.183E-02 0.019924 0.407E-04 6321.0035 + 323 -279.597820 0.249E-03 0.812409 0.183E-02 0.019923 0.406E-04 6326.3730 + 325 -279.597813 0.247E-03 0.812340 0.182E-02 0.019922 0.404E-04 6337.2551 + 327 -279.597796 0.246E-03 0.812156 0.181E-02 0.019921 0.402E-04 6345.1090 + 328 -279.597798 0.246E-03 0.812185 0.181E-02 0.019921 0.401E-04 6368.9197 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.992064417541828E-002 + ------- + +.. >>>>> [ RES MEM : 11.323566 GB ] [ VIRT MEM : 23.188759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34740.106874 s ] [ CPU TIME: 4313140.872146 s ] <<<<< .. + +* Number of generators 10485713 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.047604 GB ] [ VIRT MEM : 20.780773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34740.703242 s ] [ CPU TIME: 4313141.466931 s ] <<<<< .. + +* Number of selectors 10485713 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.47462732 +# PT2 -0.12317051 0.00024553 +# rPT2 -0.12076480 0.00024073 +# +# E+PT2 -279.59779784 0.00024553 +# E+rPT2 -279.59539212 0.00024073 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.736584886523058E-003 + E = -279.474627324271 + Variance = 0.812185401587366 +/- 1.806397093338015E-003 + PT norm = 0.141140512169321 +/- 1.419766770925383E-004 + PT2 = -0.123170511198253 +/- 2.455253980790915E-004 + rPT2 = -0.120764798616106 +/- 2.407299033324235E-004 + E+PT2 = -279.597797835470 +/- 2.455253980790915E-004 + E+rPT2 = -279.595392122888 +/- 2.407299033324235E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.29258916319 + Vee = 305.660186775200 + Vecp = 0.000000000000000E+000 + T = 279.050048648807 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1270 -279.63985229 + -0.1332 -279.63778397 + -0.1389 -279.64101438 + -0.1448 -279.65009062 + -0.1629 -279.64360418 + -0.2051 -279.63051272 + -0.2637 -279.62522776 + =========== =================== + +Wall time: 9:39:17 + diff --git a/output/triazine.locfci.out b/output/triazine.locfci.out new file mode 100644 index 0000000..f71e6b5 --- /dev/null +++ b/output/triazine.locfci.out @@ -0,0 +1,7824 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform triazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 18/05/2021 02:19:46 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : triazine + + +Task server running : tcp://10.131.12.168:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.029245 s ] <<<<< .. + +* mo_num 99 + MO map initialized: 12253725 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.044226 s ] [ CPU TIME: 0.781888 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135743 s ] [ CPU TIME: 12.400011 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138044 s ] [ CPU TIME: 12.694468 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016575 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149177 s ] [ CPU TIME: 14.109210 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153425 s ] [ CPU TIME: 14.642810 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154222 s ] [ CPU TIME: 14.744563 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016788 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154907 s ] [ CPU TIME: 14.831916 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016903 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159821 s ] [ CPU TIME: 15.413213 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163908 s ] [ CPU TIME: 15.911667 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016972 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169233 s ] [ CPU TIME: 16.525387 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016972 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.170545 s ] [ CPU TIME: 16.693192 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017151 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174168 s ] [ CPU TIME: 17.145988 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.268102 s ] [ CPU TIME: 25.148978 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.274222 s ] [ CPU TIME: 25.929713 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290038 s ] [ CPU TIME: 27.939274 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.312182 s ] [ CPU TIME: 30.751790 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329223 s ] [ CPU TIME: 32.917077 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0808 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8083149 + cpu time : 310.853705000000 s + wall time : 2.84206295013428 s ( x 109.376080141122 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.139820 GB ] [ VIRT MEM : 8.919765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.992778 s ] [ CPU TIME: 325.005486 s ] <<<<< .. + + Read mo_coef + Buffers : 34.05917 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.904285 GB ] [ VIRT MEM : 11.646103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.075346 s ] [ CPU TIME: 332.671650 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.904285 GB ] [ VIRT MEM : 11.646103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.076485 s ] [ CPU TIME: 332.820366 s ] <<<<< .. + + 38.09524 % in 2.45135402679443 s 102.466354370117 MB + Molecular integrals provided: + Size of MO map 102.724857330322 MB + Number of MO integrals: 6411524 + cpu time : 282.789038000000 s + wall time : 2.82939600944519 s ( x 99.9467861889900 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.416782 GB ] [ VIRT MEM : 9.299171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.853074 s ] [ CPU TIME: 611.864465 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.416782 GB ] [ VIRT MEM : 9.299171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.866095 s ] [ CPU TIME: 613.518438 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.416782 GB ] [ VIRT MEM : 9.299171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.916430 s ] [ CPU TIME: 619.911919 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.416782 GB ] [ VIRT MEM : 9.299171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.917536 s ] [ CPU TIME: 620.052968 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.419792 GB ] [ VIRT MEM : 9.302158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.921177 s ] [ CPU TIME: 620.517968 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.420536 GB ] [ VIRT MEM : 9.302158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.939137 s ] [ CPU TIME: 622.799776 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.420536 GB ] [ VIRT MEM : 9.302158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.939965 s ] [ CPU TIME: 622.905087 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.241203 GB ] [ VIRT MEM : 11.426006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.148498 s ] [ CPU TIME: 649.414777 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.241203 GB ] [ VIRT MEM : 11.426006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.149392 s ] [ CPU TIME: 649.504989 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.241203 GB ] [ VIRT MEM : 11.426006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.152037 s ] [ CPU TIME: 649.765091 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.248158 GB ] [ VIRT MEM : 11.486115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.251733 s ] [ CPU TIME: 662.290215 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.248295 GB ] [ VIRT MEM : 11.486115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.331332 s ] [ CPU TIME: 672.457165 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.248295 GB ] [ VIRT MEM : 11.486115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.332074 s ] [ CPU TIME: 672.552069 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249584 GB ] [ VIRT MEM : 11.486115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.404080 s ] [ CPU TIME: 681.750917 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249584 GB ] [ VIRT MEM : 11.501755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.407118 s ] [ CPU TIME: 682.137476 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.249584 GB ] [ VIRT MEM : 11.501755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.407361 s ] [ CPU TIME: 682.169775 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077264149157 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249584 GB ] [ VIRT MEM : 11.501755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.408358 s ] [ CPU TIME: 682.295590 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255337 GB ] [ VIRT MEM : 11.501755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.438695 s ] [ CPU TIME: 686.151271 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.755442 s ] [ CPU TIME: 724.347985 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.756784 s ] [ CPU TIME: 724.473985 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.757547 s ] [ CPU TIME: 724.573556 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.758478 s ] [ CPU TIME: 724.691669 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.759538 s ] [ CPU TIME: 724.826994 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.760615 s ] [ CPU TIME: 724.963539 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.761599 s ] [ CPU TIME: 725.089379 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.762693 s ] [ CPU TIME: 725.228200 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.763627 s ] [ CPU TIME: 725.348228 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.255543 GB ] [ VIRT MEM : 11.501888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.764639 s ] [ CPU TIME: 725.476803 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300312 GB ] [ VIRT MEM : 11.548809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.778280 s ] [ CPU TIME: 727.162398 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.300312 GB ] [ VIRT MEM : 11.548809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.788704 s ] [ CPU TIME: 728.486522 s ] <<<<< .. + +* Energy of state 1 -278.7138218046979 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.300507 GB ] [ VIRT MEM : 11.548996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.399813 s ] [ CPU TIME: 782.077369 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300507 GB ] [ VIRT MEM : 11.548996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.400852 s ] [ CPU TIME: 782.210194 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300507 GB ] [ VIRT MEM : 11.548996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.401935 s ] [ CPU TIME: 782.348448 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300507 GB ] [ VIRT MEM : 11.548996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.403063 s ] [ CPU TIME: 782.492400 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.301647 GB ] [ VIRT MEM : 11.556480 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.403659 s ] [ CPU TIME: 782.568922 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301868 GB ] [ VIRT MEM : 11.559563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.405051 s ] [ CPU TIME: 782.745862 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7138218046979 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 93 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.304855 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.496683 s ] [ CPU TIME: 792.402877 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.305256 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.652098 s ] [ CPU TIME: 808.749724 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.305256 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.656291 s ] [ CPU TIME: 808.749972 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.305256 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.656876 s ] [ CPU TIME: 808.750209 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.305256 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.657412 s ] [ CPU TIME: 808.750432 s ] <<<<< .. + + Overlap of perturbed states: + 0.208633383003682 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.5539953611888563E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.71382180 +# PT2 -0.76728424 0.00000000 +# rPT2 -0.63483621 0.00000000 +# +# E+PT2 -279.48110604 0.00000000 +# E+rPT2 -279.34865801 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.713821804698 + Variance = 2.93583903418084 +/- 0.000000000000000E+000 + PT norm = 0.456764034271179 +/- 0.000000000000000E+000 + PT2 = -0.767284235394063 +/- 0.000000000000000E+000 + rPT2 = -0.634836209378246 +/- 0.000000000000000E+000 + E+PT2 = -279.481106040092 +/- 0.000000000000000E+000 + E+rPT2 = -279.348658014076 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.305534 GB ] [ VIRT MEM : 11.566967 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.986417 s ] [ CPU TIME: 809.080623 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.18390604094 + Vee = 306.809288191966 + Vecp = 0.000000000000000E+000 + T = 278.553069629357 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321709 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.038733 s ] [ CPU TIME: 815.652627 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321712 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.044327 s ] [ CPU TIME: 816.361473 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321712 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.056785 s ] [ CPU TIME: 817.934172 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.321712 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.210683 s ] [ CPU TIME: 837.457668 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.324390 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.232585 s ] [ CPU TIME: 840.242115 s ] <<<<< .. + +* Energy of state 1 -278.7453221827366 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.324615 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.984102 s ] [ CPU TIME: 917.236703 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 5 +* Number of unique alpha determinants 5 + +.. >>>>> [ RES MEM : 1.324615 GB ] [ VIRT MEM : 11.613888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.984507 s ] [ CPU TIME: 917.289404 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7453221827366 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.195270032580120 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4401954985513502E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.74532218 +# PT2 -0.72689347 0.00000000 +# rPT2 -0.60814164 0.00000000 +# +# E+PT2 -279.47221566 0.00000000 +# E+rPT2 -279.35346382 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.745322182737 + Variance = 2.82321668332883 +/- 0.000000000000000E+000 + PT norm = 0.441893689228666 +/- 0.000000000000000E+000 + PT2 = -0.726893473632163 +/- 0.000000000000000E+000 + rPT2 = -0.608141636466100 +/- 0.000000000000000E+000 + E+PT2 = -279.472215656369 +/- 0.000000000000000E+000 + E+rPT2 = -279.353463819203 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.21888007870 + Vee = 306.759328468345 + Vecp = 0.000000000000000E+000 + T = 278.606503012700 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6348 -279.46294713 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.333447 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.766558 s ] [ CPU TIME: 995.921666 s ] <<<<< .. + +* Energy of state 1 -278.7808657069728 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.333527 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.765053 s ] [ CPU TIME: 1097.966422 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + +.. >>>>> [ RES MEM : 1.333527 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.765629 s ] [ CPU TIME: 1098.023622 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7808657069728 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.181926976380580 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9868393232305124E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.78086571 +# PT2 -0.68598037 0.00000000 +# rPT2 -0.58039150 0.00000000 +# +# E+PT2 -279.46684608 0.00000000 +# E+rPT2 -279.36125720 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.780865706973 + Variance = 2.70775697600077 +/- 0.000000000000000E+000 + PT norm = 0.426528986565485 +/- 0.000000000000000E+000 + PT2 = -0.685980368049245 +/- 0.000000000000000E+000 + rPT2 = -0.580391497747116 +/- 0.000000000000000E+000 + E+PT2 = -279.466846075022 +/- 0.000000000000000E+000 + E+rPT2 = -279.361257204720 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.26498358151 + Vee = 306.711976541200 + Vecp = 0.000000000000000E+000 + T = 278.664414918425 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6081 -279.52425512 + -0.6348 -279.49530777 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.334541 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.880624 s ] [ CPU TIME: 1202.638858 s ] <<<<< .. + +* Energy of state 1 -278.8027687768923 +* S^2 of state 1 0.000000000000000 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.334614 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.322669 s ] [ CPU TIME: 1258.778691 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.334614 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.323100 s ] [ CPU TIME: 1258.834340 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8027687768923 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.172768757603536 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1320202531663909 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.80276878 +# PT2 -0.65885578 0.00000000 +# rPT2 -0.56179514 0.00000000 +# +# E+PT2 -279.46162456 0.00000000 +# E+rPT2 -279.36456391 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.802768776892 + Variance = 2.63158256298612 +/- 0.000000000000000E+000 + PT norm = 0.415654613355290 +/- 0.000000000000000E+000 + PT2 = -0.658855782971091 +/- 0.000000000000000E+000 + rPT2 = -0.561795135400276 +/- 0.000000000000000E+000 + E+PT2 = -279.461624559863 +/- 0.000000000000000E+000 + E+rPT2 = -279.364563912293 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.23990117474 + Vee = 306.656415067240 + Vecp = 0.000000000000000E+000 + T = 278.672990915690 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5804 -279.46445938 + -0.6081 -279.50137462 + -0.6348 -279.49145270 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.338871 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.065876 s ] [ CPU TIME: 1325.390838 s ] <<<<< .. + +* Energy of state 1 -278.8329951233312 +* S^2 of state 1 0.2382606452800336E-27 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.338943 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.380913 s ] [ CPU TIME: 1365.386116 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.338943 GB ] [ VIRT MEM : 11.616158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.381330 s ] [ CPU TIME: 1365.440149 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8329951233312 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.160986591664436 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1770725023452580 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.83299512 +# PT2 -0.62413697 0.00000000 +# rPT2 -0.53759189 0.00000000 +# +# E+PT2 -279.45713210 0.00000000 +# E+rPT2 -279.37058701 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 2.382606452800336E-028 + E = -278.832995123331 + Variance = 2.53566141184093 +/- 0.000000000000000E+000 + PT norm = 0.401231344319503 +/- 0.000000000000000E+000 + PT2 = -0.624136972342575 +/- 0.000000000000000E+000 + rPT2 = -0.537591886782937 +/- 0.000000000000000E+000 + E+PT2 = -279.457132095674 +/- 0.000000000000000E+000 + E+rPT2 = -279.370587010114 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.20190155363 + Vee = 306.572151109499 + Vecp = 0.000000000000000E+000 + T = 278.689028905880 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5618 -279.50436940 + -0.5804 -279.48837534 + -0.6081 -279.49905818 + -0.6348 -279.49324205 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.342262 GB ] [ VIRT MEM : 11.774403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.085426 s ] [ CPU TIME: 1431.392029 s ] <<<<< .. + +* Energy of state 1 -278.8747499829938 +* S^2 of state 1 0.7833617314903533E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.342308 GB ] [ VIRT MEM : 11.774403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.670760 s ] [ CPU TIME: 1500.039744 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 55 +* Number of unique alpha determinants 55 + +.. >>>>> [ RES MEM : 1.342308 GB ] [ VIRT MEM : 11.774403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.671214 s ] [ CPU TIME: 1500.099247 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8747499829938 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.147272861232827 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2370201789370459 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.87474998 +# PT2 -0.58141145 0.00000000 +# rPT2 -0.50677696 0.00000000 +# +# E+PT2 -279.45616143 0.00000000 +# E+rPT2 -279.38152694 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 7.833617314903533E-003 + E = -278.874749982994 + Variance = 2.41399416973344 +/- 0.000000000000000E+000 + PT norm = 0.383761463975771 +/- 0.000000000000000E+000 + PT2 = -0.581411447475917 +/- 0.000000000000000E+000 + rPT2 = -0.506776955266901 +/- 0.000000000000000E+000 + E+PT2 = -279.456161430470 +/- 0.000000000000000E+000 + E+rPT2 = -279.381526938261 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.22193764885 + Vee = 306.510756244271 + Vecp = 0.000000000000000E+000 + T = 278.728705006674 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5376 -279.56144308 + -0.5618 -279.53841165 + -0.5804 -279.52094996 + -0.6081 -279.51652245 + -0.6348 -279.50773909 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.351418 GB ] [ VIRT MEM : 11.952290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.447144 s ] [ CPU TIME: 1585.289839 s ] <<<<< .. + +* Energy of state 1 -278.9226579059534 +* S^2 of state 1 0.1133927707974954E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.351646 GB ] [ VIRT MEM : 11.952290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.214917 s ] [ CPU TIME: 1673.429832 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 88 +* Number of unique alpha determinants 88 + +.. >>>>> [ RES MEM : 1.351646 GB ] [ VIRT MEM : 11.952290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.215425 s ] [ CPU TIME: 1673.496285 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9226579059534 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.130420578876339 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3049007417321076 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.92265791 +# PT2 -0.52917439 0.00000000 +# rPT2 -0.46812169 0.00000000 +# +# E+PT2 -279.45183229 0.00000000 +# E+rPT2 -279.39077959 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 1.133927707974954E-002 + E = -278.922657905953 + Variance = 2.26247132808597 +/- 0.000000000000000E+000 + PT norm = 0.361137894544922 +/- 0.000000000000000E+000 + PT2 = -0.529174386867982 +/- 0.000000000000000E+000 + rPT2 = -0.468121685641987 +/- 0.000000000000000E+000 + E+PT2 = -279.451832292821 +/- 0.000000000000000E+000 + E+rPT2 = -279.390779591595 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.25572045339 + Vee = 306.443166721169 + Vecp = 0.000000000000000E+000 + T = 278.782169411354 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5068 -279.50283075 + -0.5376 -279.52642913 + -0.5618 -279.52544768 + -0.5804 -279.51893258 + -0.6081 -279.51681718 + -0.6348 -279.51112422 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.361172 GB ] [ VIRT MEM : 12.165756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.503295 s ] [ CPU TIME: 1826.667850 s ] <<<<< .. + +* Energy of state 1 -278.9739646749000 +* S^2 of state 1 0.1785832675252905E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.361340 GB ] [ VIRT MEM : 12.165756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.096203 s ] [ CPU TIME: 1866.062517 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 140 +* Number of unique alpha determinants 140 + +.. >>>>> [ RES MEM : 1.361340 GB ] [ VIRT MEM : 12.165756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.096829 s ] [ CPU TIME: 1866.142710 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9739646749000 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.115254635572091 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3744705272969512 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.97396467 +# PT2 -0.47812060 0.00000000 +# rPT2 -0.42870981 0.00000000 +# +# E+PT2 -279.45208528 0.00000000 +# E+rPT2 -279.40267449 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.785832675252905E-002 + E = -278.973964674900 + Variance = 2.10056892422372 +/- 0.000000000000000E+000 + PT norm = 0.339491731227863 +/- 0.000000000000000E+000 + PT2 = -0.478120603701821 +/- 0.000000000000000E+000 + rPT2 = -0.428709810703059 +/- 0.000000000000000E+000 + E+PT2 = -279.452085278602 +/- 0.000000000000000E+000 + E+rPT2 = -279.402674485603 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.26685720888 + Vee = 306.366748891613 + Vecp = 0.000000000000000E+000 + T = 278.818417227449 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4681 -279.53206335 + -0.5068 -279.51844832 + -0.5376 -279.52616606 + -0.5618 -279.52565822 + -0.5804 -279.52165940 + -0.6081 -279.51982139 + -0.6348 -279.51549386 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.378780 GB ] [ VIRT MEM : 12.705276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.508242 s ] [ CPU TIME: 2039.306201 s ] <<<<< .. + +* Energy of state 1 -279.0411607025849 +* S^2 of state 1 0.1868875899619719E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.378841 GB ] [ VIRT MEM : 12.705276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.002282 s ] [ CPU TIME: 2096.953003 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 232 +* Number of unique alpha determinants 232 + +.. >>>>> [ RES MEM : 1.378841 GB ] [ VIRT MEM : 12.705276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.003093 s ] [ CPU TIME: 2097.057565 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.0411607025849 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 9.633752192023122E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4618966041215175 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.04116070 +# PT2 -0.41361615 0.00000000 +# rPT2 -0.37727082 0.00000000 +# +# E+PT2 -279.45477686 0.00000000 +# E+rPT2 -279.41843152 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.868875899619719E-002 + E = -279.041160702585 + Variance = 1.89801064621036 +/- 0.000000000000000E+000 + PT norm = 0.310382863444861 +/- 0.000000000000000E+000 + PT2 = -0.413616152787968 +/- 0.000000000000000E+000 + rPT2 = -0.377270817169078 +/- 0.000000000000000E+000 + E+PT2 = -279.454776855373 +/- 0.000000000000000E+000 + E+rPT2 = -279.418431519754 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.26443853810 + Vee = 306.265476553464 + Vecp = 0.000000000000000E+000 + T = 278.850074867137 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4287 -279.53399889 + -0.4681 -279.53326772 + -0.5068 -279.52630005 + -0.5376 -279.52866462 + -0.5618 -279.52792024 + -0.5804 -279.52514935 + -0.6081 -279.52348413 + =========== =================== + +* Number of unique alpha determinants 370 +* Number of unique beta determinants 370 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.386017 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.066923 s ] [ CPU TIME: 2357.753912 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.386017 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.067898 s ] [ CPU TIME: 2357.881246 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.386017 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.068859 s ] [ CPU TIME: 2358.002569 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.386162 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.069738 s ] [ CPU TIME: 2358.114403 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.386162 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.071038 s ] [ CPU TIME: 2358.280963 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.386162 GB ] [ VIRT MEM : 12.752220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.071291 s ] [ CPU TIME: 2358.314353 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3878574818372726E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.0411607026 0.018689 0.160E-01 + 1 -279.1074185701 0.016767 0.243E-03 + 2 -279.1084405926 0.017129 0.144E-04 + 3 -279.1085078823 0.017237 0.961E-06 + 4 -279.1085127418 0.017236 0.637E-07 + 5 -279.1085130282 0.017225 0.284E-08 + 6 -279.1085130413 0.017220 0.201E-09 + 7 -279.1085130424 0.017219 0.190E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.388123 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.092323 s ] [ CPU TIME: 2360.998292 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.388123 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.092588 s ] [ CPU TIME: 2361.033859 s ] <<<<< .. + +* Energy of state 1 -279.1085130423644 +* S^2 of state 1 0.1721926440001472E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.388748 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.455314 s ] [ CPU TIME: 2406.669578 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.388748 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.461732 s ] [ CPU TIME: 2407.486873 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.1085130423644 + +.. >>>>> [ RES MEM : 1.388847 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.464823 s ] [ CPU TIME: 2407.883331 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + +.. >>>>> [ RES MEM : 1.388847 GB ] [ VIRT MEM : 12.753277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.470621 s ] [ CPU TIME: 2408.623336 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3396855145692825E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.459951 0.187E-03 1.685179 0.180E-02 0.079181 0.212E-04 1.2813 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.920758731951873E-002 + ------- + +.. >>>>> [ RES MEM : 1.402859 GB ] [ VIRT MEM : 12.765854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.155676 s ] [ CPU TIME: 2616.062393 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.402859 GB ] [ VIRT MEM : 12.765854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.161572 s ] [ CPU TIME: 2616.816326 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5455871381794252 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.10851304 +# PT2 -0.35162786 0.00009146 +# rPT2 -0.32582041 0.00008475 +# +# E+PT2 -279.46014090 0.00009146 +# E+rPT2 -279.43433345 0.00008475 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.721926440001472E-002 + E = -279.108513042364 + Variance = 1.68663159720328 +/- 8.068545510416331E-004 + PT norm = 0.281438425449544 +/- 2.302846946004934E-005 + PT2 = -0.351627861378560 +/- 9.146081160262677E-005 + rPT2 = -0.325820412597279 +/- 8.474811767196013E-005 + E+PT2 = -279.460140903743 +/- 9.146081160262677E-005 + E+rPT2 = -279.434333454962 +/- 8.474811767196013E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.25431448295 + Vee = 306.161549385516 + Vecp = 0.000000000000000E+000 + T = 278.876525640152 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3773 -279.53503577 + -0.4287 -279.53456454 + -0.4681 -279.53402167 + -0.5068 -279.52988983 + -0.5376 -279.53065854 + -0.5618 -279.52990359 + -0.5804 -279.52787527 + =========== =================== + +* Number of unique alpha determinants 600 +* Number of unique beta determinants 600 + +.. >>>>> [ RES MEM : 1.407444 GB ] [ VIRT MEM : 12.765854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.458834 s ] [ CPU TIME: 2654.569864 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6878737360239029E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.1085130424 0.017219 0.172E-01 + 1 -279.1783955572 0.017536 0.287E-03 + 2 -279.1794718453 0.017749 0.200E-04 + 3 -279.1795262510 0.017776 0.982E-06 + 4 -279.1795305677 0.017772 0.860E-07 + 5 -279.1795310050 0.017768 0.887E-08 + 6 -279.1795310492 0.017766 0.644E-09 + 7 -279.1795310521 0.017766 0.331E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.409668 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.494614 s ] [ CPU TIME: 2659.136005 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.409668 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.494942 s ] [ CPU TIME: 2659.177593 s ] <<<<< .. + +* Energy of state 1 -279.1795310521412 +* S^2 of state 1 0.1776552440500374E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.410324 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.819661 s ] [ CPU TIME: 2699.685219 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.410324 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.825057 s ] [ CPU TIME: 2700.374418 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.1795310521412 + +.. >>>>> [ RES MEM : 1.410393 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.826973 s ] [ CPU TIME: 2700.619678 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + +.. >>>>> [ RES MEM : 1.410393 GB ] [ VIRT MEM : 12.767078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.831304 s ] [ CPU TIME: 2701.172502 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5852263122797012E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.472125 0.353E-03 1.499357 0.296E-02 0.062468 0.558E-04 2.2395 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.242843345235401E-002 + ------- + +.. >>>>> [ RES MEM : 1.459171 GB ] [ VIRT MEM : 12.806194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.507010 s ] [ CPU TIME: 3032.418665 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.459171 GB ] [ VIRT MEM : 12.806194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.511433 s ] [ CPU TIME: 3032.987175 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6268356626066089 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.17953105 +# PT2 -0.29233918 0.00010607 +# rPT2 -0.27516129 0.00009983 +# +# E+PT2 -279.47187023 0.00010607 +# E+rPT2 -279.45469234 0.00009983 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.776552440500374E-002 + E = -279.179531052141 + Variance = 1.49780105620040 +/- 9.728955963072789E-004 + PT norm = 0.249856825907066 +/- 2.884161877141128E-005 + PT2 = -0.292339175878458 +/- 1.060650360992415E-004 + rPT2 = -0.275161287738228 +/- 9.983264073099389E-005 + E+PT2 = -279.471870228020 +/- 1.060650360992415E-004 + E+rPT2 = -279.454692339879 +/- 9.983264073099389E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.29767299526 + Vee = 306.082193124379 + Vecp = 0.000000000000000E+000 + T = 278.928222403820 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3258 -279.56527414 + -0.3773 -279.55157802 + -0.4287 -279.54561272 + -0.4681 -279.54269930 + -0.5068 -279.53844947 + -0.5376 -279.53766805 + -0.5618 -279.53633900 + =========== =================== + +* Number of unique alpha determinants 1143 +* Number of unique beta determinants 1143 + +.. >>>>> [ RES MEM : 1.460045 GB ] [ VIRT MEM : 12.806194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.760185 s ] [ CPU TIME: 3064.588138 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1331472396850586E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.1795310521 0.017766 0.158E-01 + 1 -279.2450209649 0.016893 0.296E-03 + 2 -279.2462911598 0.017204 0.242E-04 + 3 -279.2463637985 0.017103 0.228E-05 + 4 -279.2463695576 0.017088 0.143E-06 + 5 -279.2463700694 0.017068 0.769E-08 + 6 -279.2463701053 0.017064 0.534E-09 + 7 -279.2463701078 0.017065 0.385E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.463844 GB ] [ VIRT MEM : 12.812332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.865996 s ] [ CPU TIME: 3078.064663 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.461826 GB ] [ VIRT MEM : 12.808647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.866579 s ] [ CPU TIME: 3078.142443 s ] <<<<< .. + +* Energy of state 1 -279.2463701077710 +* S^2 of state 1 0.1706483150423141E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.461826 GB ] [ VIRT MEM : 12.808647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.342935 s ] [ CPU TIME: 3136.929072 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.461826 GB ] [ VIRT MEM : 12.808647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.347007 s ] [ CPU TIME: 3137.449187 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.2463701077710 + +.. >>>>> [ RES MEM : 1.459667 GB ] [ VIRT MEM : 12.807846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.349936 s ] [ CPU TIME: 3137.823025 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + +.. >>>>> [ RES MEM : 1.459667 GB ] [ VIRT MEM : 12.807846 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.352592 s ] [ CPU TIME: 3138.162825 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1076304033398628 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.486810 0.760E-03 1.329568 0.607E-02 0.048066 0.964E-04 4.5552 + 32 -279.486896 0.942E-04 1.330680 0.895E-03 0.048071 0.112E-04 5.6377 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.807928946934675E-002 + ------- + +.. >>>>> [ RES MEM : 1.579266 GB ] [ VIRT MEM : 12.929047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.494202 s ] [ CPU TIME: 3920.402112 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.579266 GB ] [ VIRT MEM : 12.929047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.496862 s ] [ CPU TIME: 3920.745374 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6974121537545745 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.24637011 +# PT2 -0.24057662 0.00010469 +# rPT2 -0.22954047 0.00009989 +# +# E+PT2 -279.48694673 0.00010469 +# E+rPT2 -279.47591058 0.00009989 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.706483150423141E-002 + E = -279.246370107771 + Variance = 1.33098915223412 +/- 9.213522490257200E-004 + PT norm = 0.219269900965333 +/- 3.105994336521599E-005 + PT2 = -0.240576617617040 +/- 1.046905881635434E-004 + rPT2 = -0.229540474689512 +/- 9.988804207413480E-005 + E+PT2 = -279.486946725388 +/- 1.046905881635434E-004 + E+rPT2 = -279.475910582460 +/- 9.988804207413480E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.33520633492 + Vee = 306.013794309540 + Vecp = 0.000000000000000E+000 + T = 278.967315502695 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2752 -279.58266987 + -0.3258 -279.57437645 + -0.3773 -279.56345714 + -0.4287 -279.55647506 + -0.4681 -279.55245318 + -0.5068 -279.54802281 + -0.5376 -279.54627839 + =========== =================== + +* Number of unique alpha determinants 1973 +* Number of unique beta determinants 1973 + +.. >>>>> [ RES MEM : 1.579998 GB ] [ VIRT MEM : 12.927547 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.089680 s ] [ CPU TIME: 3984.122755 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2484297007322311E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.2463701078 0.017065 0.139E-01 + 1 -279.3050898634 0.013842 0.329E-03 + 2 -279.3065715551 0.014892 0.193E-04 + 3 -279.3066613584 0.015179 0.133E-05 + 4 -279.3066674719 0.015263 0.844E-07 + 5 -279.3066678509 0.015269 0.759E-08 + 6 -279.3066678906 0.015267 0.118E-08 + 7 -279.3066678968 0.015266 0.130E-09 + 8 -279.3066678974 0.015265 0.102E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.589676 GB ] [ VIRT MEM : 12.937336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.240761 s ] [ CPU TIME: 4003.385068 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.586662 GB ] [ VIRT MEM : 12.932442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.241608 s ] [ CPU TIME: 4003.498268 s ] <<<<< .. + +* Energy of state 1 -279.3066678974182 +* S^2 of state 1 0.1526536163353036E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.580906 GB ] [ VIRT MEM : 12.923637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.891184 s ] [ CPU TIME: 4052.042140 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.581150 GB ] [ VIRT MEM : 12.923637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.895381 s ] [ CPU TIME: 4052.577214 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -279.3066678974182 + +.. >>>>> [ RES MEM : 1.581314 GB ] [ VIRT MEM : 12.927372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.899690 s ] [ CPU TIME: 4053.129058 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.577747 GB ] [ VIRT MEM : 12.923637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.901307 s ] [ CPU TIME: 4053.336175 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10559 +* Number of fragmented tasks 319 +* Number of threads for PT2 128 +* Memory (Gb) 0.2059116691350937 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.504101 0.521E-03 1.195644 0.762E-02 0.036240 0.270E-04 5.0255 + 19 -279.503928 0.185E-03 1.192434 0.153E-02 0.036243 0.259E-04 6.1687 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.622660553370377E-002 + ------- + +.. >>>>> [ RES MEM : 1.823944 GB ] [ VIRT MEM : 13.162426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.819228 s ] [ CPU TIME: 4934.923686 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.823944 GB ] [ VIRT MEM : 13.162426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.821131 s ] [ CPU TIME: 4935.169970 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7559295969547445 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.30666790 +# PT2 -0.19717902 0.00018516 +# rPT2 -0.19028561 0.00017868 +# +# E+PT2 -279.50384691 0.00018516 +# E+rPT2 -279.49695351 0.00017868 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.526536163353036E-002 + E = -279.306667897418 + Variance = 1.19212868341618 +/- 1.585543797137548E-003 + PT norm = 0.190332880852741 +/- 6.596489369751944E-005 + PT2 = -0.197179015747292 +/- 1.851555535811493E-004 + rPT2 = -0.190285613874714 +/- 1.786824933777740E-004 + E+PT2 = -279.503846913165 +/- 1.851555535811493E-004 + E+rPT2 = -279.496953511293 +/- 1.786824933777740E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.31389103898 + Vee = 305.931779351274 + Vecp = 0.000000000000000E+000 + T = 278.967717375371 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2295 -279.59895786 + -0.2752 -279.59099722 + -0.3258 -279.58303882 + -0.3773 -279.57355846 + -0.4287 -279.56649626 + -0.4681 -279.56200095 + -0.5068 -279.55751223 + =========== =================== + +* Number of unique alpha determinants 3932 +* Number of unique beta determinants 3932 + +.. >>>>> [ RES MEM : 1.824932 GB ] [ VIRT MEM : 13.158516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.984046 s ] [ CPU TIME: 4955.893568 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4946889355778694E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.3066678974 0.015265 0.112E-01 + 1 -279.3565418862 0.009493 0.327E-03 + 2 -279.3579749654 0.009829 0.552E-04 + 3 -279.3581403975 0.009925 0.211E-04 + 4 -279.3581823653 0.010100 0.116E-05 + 5 -279.3581879226 0.010201 0.125E-06 + 6 -279.3581885349 0.010240 0.130E-07 + 7 -279.3581885979 0.010249 0.129E-08 + 8 -279.3581886041 0.010251 0.138E-09 + 9 -279.3581886048 0.010252 0.142E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.842117 GB ] [ VIRT MEM : 13.184902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.215071 s ] [ CPU TIME: 4985.451211 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.822273 GB ] [ VIRT MEM : 13.158516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.217360 s ] [ CPU TIME: 4985.747339 s ] <<<<< .. + +* Energy of state 1 -279.3581886047506 +* S^2 of state 1 0.1025158390274033E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.821083 GB ] [ VIRT MEM : 13.162426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.688601 s ] [ CPU TIME: 5040.570418 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.821083 GB ] [ VIRT MEM : 13.162426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.695758 s ] [ CPU TIME: 5041.483323 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -279.3581886047506 + +.. >>>>> [ RES MEM : 1.824177 GB ] [ VIRT MEM : 13.164715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.700995 s ] [ CPU TIME: 5042.156927 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.820671 GB ] [ VIRT MEM : 13.160980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.702589 s ] [ CPU TIME: 5042.361488 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21118 +* Number of fragmented tasks 319 +* Number of threads for PT2 128 +* Memory (Gb) 0.4024070486426353 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.520325 0.225E-02 1.074272 0.183E-01 0.026976 0.292E-03 7.3298 + 19 -279.519827 0.212E-03 1.071975 0.152E-02 0.026888 0.362E-04 8.3693 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.690251022802352E-002 + ------- + +.. >>>>> [ RES MEM : 2.238037 GB ] [ VIRT MEM : 13.566704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.952245 s ] [ CPU TIME: 6222.785195 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.238037 GB ] [ VIRT MEM : 13.566704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.953806 s ] [ CPU TIME: 6222.988802 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8027031033069852 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.35818860 +# PT2 -0.16175732 0.00020059 +# rPT2 -0.15751964 0.00019533 +# +# E+PT2 -279.51994592 0.00020059 +# E+rPT2 -279.51570825 0.00019533 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.025158390274033E-002 + E = -279.358188604751 + Variance = 1.07298610002986 +/- 1.538788795698837E-003 + PT norm = 0.164019847055238 +/- 8.825458083461712E-005 + PT2 = -0.161757317722899 +/- 2.005892396543951E-004 + rPT2 = -0.157519643891981 +/- 1.953342577864127E-004 + E+PT2 = -279.519945922473 +/- 2.005892396543951E-004 + E+rPT2 = -279.515708248643 +/- 1.953342577864127E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.34725108903 + Vee = 305.882390987605 + Vecp = 0.000000000000000E+000 + T = 278.998945081758 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1903 -279.60587007 + -0.2295 -279.60243123 + -0.2752 -279.59635345 + -0.3258 -279.58947503 + -0.3773 -279.58130611 + -0.4287 -279.57466294 + -0.4681 -279.57013804 + =========== =================== + +* Number of unique alpha determinants 7611 +* Number of unique beta determinants 7612 + +.. >>>>> [ RES MEM : 2.240849 GB ] [ VIRT MEM : 13.566704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.404350 s ] [ CPU TIME: 6280.423885 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.9747149422764778E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.3581886048 0.010252 0.788E-02 + 1 -279.3948996517 0.006662 0.271E-03 + 2 -279.3958713848 0.006569 0.578E-04 + 3 -279.3959778214 0.006426 0.121E-04 + 4 -279.3960057184 0.006360 0.137E-05 + 5 -279.3960119603 0.006324 0.166E-06 + 6 -279.3960128168 0.006315 0.211E-07 + 7 -279.3960129261 0.006313 0.243E-08 + 8 -279.3960129386 0.006313 0.320E-09 + 9 -279.3960129403 0.006313 0.456E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.274654 GB ] [ VIRT MEM : 13.620426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.187020 s ] [ CPU TIME: 6380.444622 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.254570 GB ] [ VIRT MEM : 13.588192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54.190000 s ] [ CPU TIME: 6380.829239 s ] <<<<< .. + +* Energy of state 1 -279.3960129402843 +* S^2 of state 1 0.6313192590508481E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.256435 GB ] [ VIRT MEM : 13.589073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.400976 s ] [ CPU TIME: 6513.808721 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.256435 GB ] [ VIRT MEM : 13.589073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.409842 s ] [ CPU TIME: 6514.944645 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -279.3960129402843 + +.. >>>>> [ RES MEM : 2.257351 GB ] [ VIRT MEM : 13.589073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.418357 s ] [ CPU TIME: 6516.033532 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.257351 GB ] [ VIRT MEM : 13.589073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.419614 s ] [ CPU TIME: 6516.196038 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47573 +* Number of fragmented tasks 5539 +* Number of threads for PT2 128 +* Memory (Gb) 0.7953978076577186 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.532721 0.185E-02 0.982575 0.173E-01 0.020637 0.228E-03 8.3956 + 14 -279.532881 0.385E-03 0.980823 0.361E-02 0.020707 0.514E-04 9.4555 + 18 -279.532875 0.325E-03 0.981757 0.303E-02 0.020691 0.471E-04 10.7551 + 20 -279.532910 0.310E-03 0.981279 0.289E-02 0.020705 0.421E-04 11.8444 + 24 -279.532953 0.259E-03 0.981572 0.240E-02 0.020713 0.366E-04 12.9552 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.070758227296543E-002 + ------- + +.. >>>>> [ RES MEM : 2.880272 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.177570 s ] [ CPU TIME: 8269.763106 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.880272 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.179615 s ] [ CPU TIME: 8270.027017 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8349946156764325 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.39601294 +# PT2 -0.13689560 0.00026553 +# rPT2 -0.13411834 0.00026014 +# +# E+PT2 -279.53290854 0.00026553 +# E+rPT2 -279.53013128 0.00026014 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.313192590508481E-003 + E = -279.396012940284 + Variance = 0.981140165012880 +/- 2.375855244181972E-003 + PT norm = 0.143901293506922 +/- 1.321283642739588E-004 + PT2 = -0.136895604251052 +/- 2.655317297791254E-004 + rPT2 = -0.134118337738028 +/- 2.601447607431556E-004 + E+PT2 = -279.532908544535 +/- 2.655317297791254E-004 + E+rPT2 = -279.530131278022 +/- 2.601447607431556E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41600098061 + Vee = 305.868025824456 + Vecp = 0.000000000000000E+000 + T = 279.044235800954 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1575 -279.61279302 + -0.1903 -279.60896542 + -0.2295 -279.60549321 + -0.2752 -279.60029233 + -0.3258 -279.59424333 + -0.3773 -279.58708304 + -0.4287 -279.58096210 + =========== =================== + +* Number of unique alpha determinants 14784 +* Number of unique beta determinants 14785 + +.. >>>>> [ RES MEM : 2.886017 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.854953 s ] [ CPU TIME: 8349.600788 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1924951449036598 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.3960129403 0.006313 0.511E-02 + 1 -279.4222353778 0.004076 0.254E-03 + 2 -279.4229555234 0.004108 0.628E-04 + 3 -279.4230525864 0.004069 0.601E-05 + 4 -279.4230715698 0.004030 0.698E-06 + 5 -279.4230752429 0.004004 0.127E-06 + 6 -279.4230759537 0.003995 0.223E-07 + 7 -279.4230760785 0.003991 0.319E-08 + 8 -279.4230760949 0.003990 0.431E-09 + 9 -279.4230760971 0.003989 0.557E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.990997 GB ] [ VIRT MEM : 14.313847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.461129 s ] [ CPU TIME: 8554.352057 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.950718 GB ] [ VIRT MEM : 14.249386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.466166 s ] [ CPU TIME: 8554.998565 s ] <<<<< .. + +* Energy of state 1 -279.4230760970619 +* S^2 of state 1 0.3989257148775912E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.907452 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.631937 s ] [ CPU TIME: 8664.661590 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.907452 GB ] [ VIRT MEM : 14.206413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.650143 s ] [ CPU TIME: 8666.988860 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -279.4230760970619 + +.. >>>>> [ RES MEM : 2.918854 GB ] [ VIRT MEM : 14.216202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.669350 s ] [ CPU TIME: 8669.446404 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.918854 GB ] [ VIRT MEM : 14.216202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.670822 s ] [ CPU TIME: 8669.637723 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 97918 +* Number of fragmented tasks 6838 +* Number of threads for PT2 128 +* Memory (Gb) 1.581379325687885 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.543801 0.216E-02 0.910903 0.233E-01 0.017020 0.191E-03 7.8502 + 4 -279.543763 0.145E-02 0.912974 0.158E-01 0.016979 0.135E-03 9.2000 + 5 -279.543312 0.119E-02 0.908819 0.118E-01 0.016931 0.135E-03 10.5146 + 6 -279.543313 0.956E-03 0.909441 0.949E-02 0.016919 0.109E-03 12.0554 + 7 -279.543392 0.803E-03 0.911603 0.825E-02 0.016903 0.931E-04 13.1890 + 8 -279.542957 0.888E-03 0.908431 0.868E-02 0.016843 0.104E-03 14.5553 + 9 -279.542844 0.763E-03 0.907436 0.714E-02 0.016830 0.931E-04 15.7206 + 12 -279.542891 0.573E-03 0.909181 0.559E-02 0.016816 0.692E-04 17.7306 + 14 -279.543126 0.516E-03 0.910181 0.495E-02 0.016861 0.659E-04 19.2368 + 16 -279.543094 0.446E-03 0.910020 0.421E-02 0.016855 0.571E-04 20.3901 + 18 -279.543150 0.396E-03 0.909729 0.372E-02 0.016873 0.523E-04 21.7335 + 19 -279.543086 0.416E-03 0.908892 0.423E-02 0.016870 0.504E-04 22.8222 + 21 -279.542896 0.391E-03 0.908147 0.395E-02 0.016834 0.469E-04 24.0026 + 23 -279.542866 0.358E-03 0.907768 0.361E-02 0.016834 0.430E-04 25.3268 + 25 -279.542944 0.318E-03 0.908491 0.319E-02 0.016843 0.395E-04 26.5514 + 27 -279.542933 0.335E-03 0.908028 0.332E-02 0.016847 0.402E-04 27.8085 + 28 -279.543090 0.359E-03 0.909093 0.338E-02 0.016870 0.450E-04 28.8103 + 30 -279.543177 0.342E-03 0.909430 0.316E-02 0.016886 0.442E-04 30.7312 + 32 -279.543221 0.277E-03 0.910019 0.260E-02 0.016889 0.377E-04 31.8796 + 34 -279.543158 0.282E-03 0.909059 0.267E-02 0.016887 0.372E-04 33.3990 + 37 -279.543173 0.240E-03 0.909322 0.225E-02 0.016886 0.336E-04 34.4307 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.689302696448325E-002 + ------- + +.. >>>>> [ RES MEM : 4.178497 GB ] [ VIRT MEM : 15.474548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.171426 s ] [ CPU TIME: 13196.474108 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.178497 GB ] [ VIRT MEM : 15.474548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.173586 s ] [ CPU TIME: 13196.752654 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8565941252335846 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.42307610 +# PT2 -0.12014955 0.00024507 +# rPT2 -0.11815357 0.00024100 +# +# E+PT2 -279.54322564 0.00024507 +# E+rPT2 -279.54122967 0.00024100 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 3.989257148775912E-003 + E = -279.423076097062 + Variance = 0.909727196784653 +/- 2.261691492499414E-003 + PT norm = 0.129973177865601 +/- 1.295755158893164E-004 + PT2 = -0.120149545970547 +/- 2.450731906564123E-004 + rPT2 = -0.118153574451389 +/- 2.410019384123202E-004 + E+PT2 = -279.543225643032 +/- 2.450731906564123E-004 + E+rPT2 = -279.541229671513 +/- 2.410019384123202E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41426060781 + Vee = 305.816780518731 + Vecp = 0.000000000000000E+000 + T = 279.066677577106 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1341 -279.62336774 + -0.1575 -279.61725726 + -0.1903 -279.61255747 + -0.2295 -279.60871597 + -0.2752 -279.60381473 + -0.3258 -279.59823570 + -0.3773 -279.59174691 + =========== =================== + +* Number of unique alpha determinants 26952 +* Number of unique beta determinants 26948 + +.. >>>>> [ RES MEM : 4.175743 GB ] [ VIRT MEM : 15.465137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.247086 s ] [ CPU TIME: 13333.759833 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3711050190031528 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4230760971 0.003989 0.352E-02 + 1 -279.4432622218 0.002938 0.254E-03 + 2 -279.4438150438 0.003024 0.534E-04 + 3 -279.4439058911 0.003040 0.342E-05 + 4 -279.4439191508 0.003033 0.325E-06 + 5 -279.4439209049 0.003034 0.485E-07 + 6 -279.4439211709 0.003034 0.840E-08 + 7 -279.4439212185 0.003034 0.152E-08 + 8 -279.4439212272 0.003033 0.293E-09 + 9 -279.4439212289 0.003033 0.503E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.228218 GB ] [ VIRT MEM : 15.582069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.479228 s ] [ CPU TIME: 14132.031391 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.069546 GB ] [ VIRT MEM : 15.367214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.497721 s ] [ CPU TIME: 14134.414548 s ] <<<<< .. + +* Energy of state 1 -279.4439212288528 +* S^2 of state 1 0.3033047392712932E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.061333 GB ] [ VIRT MEM : 15.363304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.199679 s ] [ CPU TIME: 14275.207826 s ] <<<<< .. + +* Number of generators 163836 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.062054 GB ] [ VIRT MEM : 15.363304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.240566 s ] [ CPU TIME: 14280.440220 s ] <<<<< .. + +* Number of selectors 163836 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -279.4439212288528 + +.. >>>>> [ RES MEM : 4.079090 GB ] [ VIRT MEM : 15.380833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.277286 s ] [ CPU TIME: 14285.139915 s ] <<<<< .. + +* Number of generators 163836 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.079422 GB ] [ VIRT MEM : 15.380833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 119.280330 s ] [ CPU TIME: 14285.529777 s ] <<<<< .. + +* Number of selectors 163836 +* pt2_n_tasks_max 17 +* Number of tasks 192569 +* Number of fragmented tasks 7853 +* Number of threads for PT2 128 +* Memory (Gb) 3.153342223614454 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.552061 0.137E-02 0.857793 0.153E-01 0.014334 0.132E-03 16.8299 + 4 -279.550737 0.172E-02 0.841782 0.203E-01 0.014243 0.133E-03 20.9340 + 5 -279.551275 0.152E-02 0.847215 0.171E-01 0.014300 0.137E-03 23.7282 + 6 -279.551015 0.126E-02 0.845149 0.139E-01 0.014259 0.118E-03 27.4122 + 7 -279.550658 0.112E-02 0.840686 0.125E-01 0.014236 0.102E-03 29.8955 + 8 -279.550926 0.950E-03 0.842357 0.107E-01 0.014276 0.874E-04 33.2290 + 9 -279.550869 0.785E-03 0.840887 0.860E-02 0.014286 0.782E-04 36.4933 + 11 -279.550931 0.720E-03 0.841339 0.789E-02 0.014298 0.716E-04 39.0960 + 12 -279.550993 0.659E-03 0.842633 0.733E-02 0.014295 0.650E-04 40.7640 + 13 -279.551126 0.675E-03 0.843836 0.723E-02 0.014308 0.686E-04 42.2042 + 14 -279.551055 0.628E-03 0.843071 0.673E-02 0.014301 0.637E-04 44.2183 + 15 -279.551001 0.587E-03 0.842932 0.626E-02 0.014289 0.607E-04 45.8866 + 17 -279.550864 0.511E-03 0.841031 0.564E-02 0.014284 0.504E-04 47.1603 + 18 -279.550948 0.489E-03 0.841784 0.537E-02 0.014294 0.486E-04 49.1065 + 19 -279.550922 0.437E-03 0.841481 0.462E-02 0.014292 0.466E-04 51.5791 + 20 -279.550926 0.414E-03 0.841303 0.438E-02 0.014293 0.442E-04 53.2054 + 22 -279.550865 0.385E-03 0.840717 0.400E-02 0.014287 0.422E-04 54.7742 + 23 -279.550944 0.376E-03 0.841397 0.388E-02 0.014297 0.416E-04 55.9214 + 24 -279.550946 0.360E-03 0.841513 0.371E-02 0.014296 0.398E-04 57.6264 + 26 -279.551136 0.361E-03 0.843423 0.359E-02 0.014316 0.412E-04 59.1057 + 27 -279.551278 0.375E-03 0.844773 0.371E-02 0.014331 0.422E-04 61.2253 + 28 -279.551395 0.380E-03 0.845832 0.373E-02 0.014344 0.428E-04 63.0087 + 29 -279.551312 0.376E-03 0.845303 0.364E-02 0.014331 0.436E-04 64.8023 + 30 -279.551371 0.368E-03 0.845913 0.357E-02 0.014335 0.424E-04 66.3696 + 31 -279.551541 0.393E-03 0.847477 0.375E-02 0.014354 0.452E-04 67.6944 + 32 -279.551484 0.385E-03 0.847023 0.366E-02 0.014347 0.444E-04 69.1385 + 33 -279.551602 0.350E-03 0.847964 0.332E-02 0.014362 0.412E-04 70.4169 + 34 -279.551642 0.342E-03 0.848152 0.323E-02 0.014368 0.405E-04 72.1663 + 36 -279.551646 0.296E-03 0.848174 0.288E-02 0.014368 0.343E-04 74.1107 + 38 -279.551564 0.297E-03 0.847524 0.287E-02 0.014357 0.348E-04 75.3839 + 40 -279.551537 0.282E-03 0.847750 0.272E-02 0.014347 0.338E-04 76.7513 + 41 -279.551580 0.274E-03 0.848007 0.266E-02 0.014354 0.323E-04 78.3743 + 42 -279.551576 0.268E-03 0.848021 0.259E-02 0.014352 0.316E-04 79.9258 + 43 -279.551590 0.262E-03 0.848228 0.254E-02 0.014353 0.309E-04 81.6888 + 45 -279.551585 0.253E-03 0.848217 0.240E-02 0.014352 0.310E-04 83.4432 + 47 -279.551733 0.220E-03 0.849359 0.217E-02 0.014372 0.263E-04 85.3039 + 49 -279.551739 0.224E-03 0.849236 0.218E-02 0.014374 0.265E-04 86.5983 + 50 -279.551735 0.219E-03 0.849320 0.213E-02 0.014372 0.260E-04 87.9263 + 52 -279.551703 0.215E-03 0.848844 0.209E-02 0.014370 0.256E-04 89.4259 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.437495196208376E-002 + ------- + +.. >>>>> [ RES MEM : 4.980270 GB ] [ VIRT MEM : 16.372684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.614137 s ] [ CPU TIME: 25927.878447 s ] <<<<< .. + +* Number of generators 163836 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.980270 GB ] [ VIRT MEM : 16.372684 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.664785 s ] [ CPU TIME: 25934.358735 s ] <<<<< .. + +* Number of selectors 163836 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8723663608289856 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44392123 +# PT2 -0.10783537 0.00021792 +# rPT2 -0.10630721 0.00021483 +# +# E+PT2 -279.55175660 0.00021792 +# E+rPT2 -279.55022844 0.00021483 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.033047392712932E-003 + E = -279.443921228853 + Variance = 0.849432322456287 +/- 2.132658630716178E-003 + PT norm = 0.119895587750691 +/- 1.063463992102582E-004 + PT2 = -0.107835374324509 +/- 2.179216032327597E-004 + rPT2 = -0.106307213240948 +/- 2.148333836627557E-004 + E+PT2 = -279.551756603177 +/- 2.179216032327597E-004 + E+rPT2 = -279.550228442094 +/- 2.148333836627557E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.38101749401 + Vee = 305.757065815662 + Vecp = 0.000000000000000E+000 + T = 279.072304034578 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1182 -279.63098187 + -0.1341 -279.62671860 + -0.1575 -279.62093193 + -0.1903 -279.61587873 + -0.2295 -279.61176117 + -0.2752 -279.60698659 + -0.3258 -279.60170091 + =========== =================== + +* Number of unique alpha determinants 47726 +* Number of unique beta determinants 47729 + +.. >>>>> [ RES MEM : 3.022747 GB ] [ VIRT MEM : 14.303356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.675920 s ] [ CPU TIME: 26190.721428 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.7096543088555336 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4439212289 0.003033 0.257E-02 + 1 -279.4603379252 0.002606 0.259E-03 + 2 -279.4607952390 0.002713 0.416E-04 + 3 -279.4608835668 0.002757 0.298E-05 + 4 -279.4608978252 0.002758 0.407E-06 + 5 -279.4609002982 0.002762 0.796E-07 + 6 -279.4609007857 0.002764 0.165E-07 + 7 -279.4609008851 0.002764 0.284E-08 + 8 -279.4609009009 0.002763 0.464E-09 + 9 -279.4609009035 0.002763 0.779E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.315960 GB ] [ VIRT MEM : 14.716057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.777223 s ] [ CPU TIME: 27996.686414 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.998581 GB ] [ VIRT MEM : 14.286358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.805310 s ] [ CPU TIME: 28000.280918 s ] <<<<< .. + +* Energy of state 1 -279.4609009035124 +* S^2 of state 1 0.2763236361922993E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.987637 GB ] [ VIRT MEM : 14.282448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.646347 s ] [ CPU TIME: 28087.576012 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.986328 GB ] [ VIRT MEM : 14.273643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.779886 s ] [ CPU TIME: 28104.668910 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -279.4609009035124 + +.. >>>>> [ RES MEM : 3.013515 GB ] [ VIRT MEM : 14.301971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.863190 s ] [ CPU TIME: 28115.331713 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.013657 GB ] [ VIRT MEM : 14.301971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.868026 s ] [ CPU TIME: 28115.950196 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 +* Number of tasks 373004 +* Number of fragmented tasks 8567 +* Number of threads for PT2 128 +* Memory (Gb) 6.297268295735121 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.557697 0.657E-03 0.781270 0.694E-02 0.012478 0.811E-04 41.6428 + 4 -279.556671 0.134E-02 0.771603 0.124E-01 0.012363 0.159E-03 50.8928 + 5 -279.556518 0.102E-02 0.768510 0.997E-02 0.012367 0.120E-03 57.1646 + 6 -279.556456 0.826E-03 0.767036 0.817E-02 0.012372 0.971E-04 65.8180 + 7 -279.556430 0.692E-03 0.767686 0.688E-02 0.012357 0.828E-04 71.3827 + 8 -279.556434 0.576E-03 0.767706 0.569E-02 0.012356 0.714E-04 78.7707 + 9 -279.556429 0.502E-03 0.767986 0.500E-02 0.012351 0.615E-04 85.3499 + 10 -279.556811 0.598E-03 0.772642 0.658E-02 0.012380 0.620E-04 87.2145 + 11 -279.556831 0.541E-03 0.772385 0.596E-02 0.012388 0.560E-04 89.6591 + 12 -279.557116 0.593E-03 0.775707 0.648E-02 0.012410 0.602E-04 94.5044 + 13 -279.557463 0.650E-03 0.778550 0.662E-02 0.012455 0.722E-04 96.9223 + 14 -279.557677 0.680E-03 0.780166 0.668E-02 0.012486 0.779E-04 100.3415 + 15 -279.557875 0.664E-03 0.782572 0.667E-02 0.012500 0.739E-04 102.9218 + 17 -279.558021 0.626E-03 0.783803 0.615E-02 0.012517 0.710E-04 105.9408 + 18 -279.557712 0.668E-03 0.780726 0.658E-02 0.012486 0.742E-04 108.8490 + 19 -279.557810 0.612E-03 0.781389 0.606E-02 0.012499 0.687E-04 114.5696 + 20 -279.557804 0.580E-03 0.781548 0.574E-02 0.012495 0.653E-04 119.0705 + 22 -279.557418 0.596E-03 0.778495 0.556E-02 0.012444 0.705E-04 121.8044 + 23 -279.557496 0.575E-03 0.779085 0.534E-02 0.012455 0.681E-04 124.1308 + 24 -279.557485 0.549E-03 0.778992 0.509E-02 0.012455 0.645E-04 126.4310 + 25 -279.557325 0.550E-03 0.777563 0.509E-02 0.012436 0.646E-04 128.0115 + 26 -279.557357 0.536E-03 0.777359 0.495E-02 0.012447 0.630E-04 129.4842 + 27 -279.557486 0.532E-03 0.778348 0.487E-02 0.012464 0.631E-04 134.2386 + 28 -279.557581 0.521E-03 0.779147 0.476E-02 0.012476 0.618E-04 139.0890 + 29 -279.557779 0.541E-03 0.781075 0.499E-02 0.012497 0.633E-04 142.7024 + 30 -279.558146 0.640E-03 0.784695 0.604E-02 0.012536 0.728E-04 146.4280 + 31 -279.558174 0.619E-03 0.784827 0.584E-02 0.012542 0.707E-04 148.2518 + 32 -279.558060 0.628E-03 0.783639 0.594E-02 0.012531 0.711E-04 152.3127 + 33 -279.558165 0.617E-03 0.784678 0.585E-02 0.012542 0.699E-04 154.5650 + 34 -279.558175 0.563E-03 0.784814 0.536E-02 0.012542 0.637E-04 157.5452 + 35 -279.558218 0.548E-03 0.785025 0.520E-02 0.012550 0.623E-04 159.1213 + 36 -279.558131 0.540E-03 0.784358 0.510E-02 0.012538 0.617E-04 160.7463 + 37 -279.558134 0.525E-03 0.784503 0.496E-02 0.012536 0.601E-04 162.2716 + 39 -279.558166 0.520E-03 0.784857 0.488E-02 0.012539 0.600E-04 165.7385 + 40 -279.558255 0.518E-03 0.785812 0.485E-02 0.012547 0.599E-04 166.7585 + 41 -279.558261 0.490E-03 0.785764 0.464E-02 0.012548 0.560E-04 169.4142 + 42 -279.558218 0.480E-03 0.785462 0.454E-02 0.012542 0.550E-04 172.6295 + 43 -279.558233 0.469E-03 0.785632 0.444E-02 0.012543 0.537E-04 175.4311 + 44 -279.558304 0.477E-03 0.786262 0.446E-02 0.012551 0.550E-04 176.4871 + 45 -279.558214 0.474E-03 0.785406 0.445E-02 0.012541 0.547E-04 178.1579 + 47 -279.558161 0.433E-03 0.784669 0.418E-02 0.012538 0.483E-04 181.7293 + 48 -279.558265 0.437E-03 0.785593 0.420E-02 0.012551 0.490E-04 183.3345 + 49 -279.558184 0.425E-03 0.784903 0.410E-02 0.012540 0.472E-04 184.6262 + 50 -279.558162 0.416E-03 0.784600 0.403E-02 0.012539 0.463E-04 186.7491 + 51 -279.558171 0.421E-03 0.784574 0.410E-02 0.012542 0.462E-04 188.4530 + 52 -279.558214 0.415E-03 0.785039 0.405E-02 0.012546 0.455E-04 189.8747 + 54 -279.558152 0.404E-03 0.784520 0.392E-02 0.012538 0.444E-04 192.4973 + 55 -279.558047 0.410E-03 0.783507 0.398E-02 0.012527 0.450E-04 193.8433 + 58 -279.558001 0.373E-03 0.783238 0.357E-02 0.012520 0.419E-04 196.4448 + 60 -279.557956 0.357E-03 0.782730 0.341E-02 0.012516 0.402E-04 198.5060 + 62 -279.557996 0.329E-03 0.783036 0.320E-02 0.012521 0.362E-04 200.2530 + 63 -279.558033 0.325E-03 0.783355 0.317E-02 0.012525 0.358E-04 201.7704 + 67 -279.558084 0.317E-03 0.783722 0.309E-02 0.012532 0.348E-04 203.8144 + 69 -279.558095 0.285E-03 0.783675 0.284E-02 0.012535 0.307E-04 205.8688 + 71 -279.558080 0.280E-03 0.783538 0.279E-02 0.012533 0.301E-04 207.4430 + 73 -279.558114 0.273E-03 0.783760 0.271E-02 0.012538 0.295E-04 208.6781 + 74 -279.558066 0.266E-03 0.783236 0.264E-02 0.012534 0.287E-04 210.4996 + 76 -279.558045 0.260E-03 0.783093 0.258E-02 0.012531 0.281E-04 211.8166 + 77 -279.558038 0.257E-03 0.782965 0.255E-02 0.012531 0.277E-04 213.8501 + 78 -279.558037 0.253E-03 0.782876 0.252E-02 0.012532 0.274E-04 215.1691 + 80 -279.558024 0.249E-03 0.782879 0.247E-02 0.012529 0.270E-04 217.2037 + 82 -279.558045 0.235E-03 0.783062 0.236E-02 0.012531 0.251E-04 218.9482 + 84 -279.558088 0.236E-03 0.783429 0.237E-02 0.012536 0.251E-04 220.7920 + 85 -279.558096 0.233E-03 0.783520 0.234E-02 0.012537 0.249E-04 221.8575 + 86 -279.558111 0.231E-03 0.783672 0.232E-02 0.012538 0.246E-04 222.8874 + 87 -279.558105 0.228E-03 0.783560 0.230E-02 0.012538 0.243E-04 224.3125 + 89 -279.558096 0.219E-03 0.783644 0.225E-02 0.012535 0.229E-04 225.6089 + 91 -279.558043 0.218E-03 0.783134 0.223E-02 0.012529 0.228E-04 227.4900 + 92 -279.558059 0.216E-03 0.783326 0.221E-02 0.012530 0.226E-04 228.5398 + 94 -279.558020 0.208E-03 0.782898 0.215E-02 0.012527 0.216E-04 230.3622 + 96 -279.558064 0.209E-03 0.783422 0.216E-02 0.012531 0.216E-04 231.6131 + 97 -279.558036 0.208E-03 0.783122 0.216E-02 0.012528 0.215E-04 233.5107 + 100 -279.558055 0.203E-03 0.783366 0.211E-02 0.012530 0.209E-04 234.8777 + 103 -279.558018 0.195E-03 0.782892 0.203E-02 0.012527 0.203E-04 236.8715 + 104 -279.558020 0.193E-03 0.782904 0.201E-02 0.012528 0.201E-04 238.1964 + 105 -279.558038 0.192E-03 0.783139 0.200E-02 0.012529 0.200E-04 239.9119 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.252865841571967E-002 + ------- + +.. >>>>> [ RES MEM : 6.822929 GB ] [ VIRT MEM : 18.471947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.204084 s ] [ CPU TIME: 58876.682523 s ] <<<<< .. + +* Number of generators 327676 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.822929 GB ] [ VIRT MEM : 18.471947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.233229 s ] [ CPU TIME: 58880.411763 s ] <<<<< .. + +* Number of selectors 327676 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8857332485289008 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.46090090 +# PT2 -0.09712988 0.00019055 +# rPT2 -0.09592803 0.00018819 +# +# E+PT2 -279.55803078 0.00019055 +# E+rPT2 -279.55682893 0.00018819 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.763236361922993E-003 + E = -279.460900903512 + Variance = 0.783056642797377 +/- 1.982788263925635E-003 + PT norm = 0.111931489830698 +/- 8.853470915048226E-005 + PT2 = -9.712987747222880E-002 +/- 1.905505911691874E-004 + rPT2 = -9.592802797720876E-002 +/- 1.881927880118846E-004 + E+PT2 = -279.558030780985 +/- 1.905505911691874E-004 + E+rPT2 = -279.556828931490 +/- 1.881927880118846E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.36665739090 + Vee = 305.709590315552 + Vecp = 0.000000000000000E+000 + T = 279.088439756922 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1063 -279.61783294 + -0.1182 -279.62452972 + -0.1341 -279.62475222 + -0.1575 -279.62138771 + -0.1903 -279.61725649 + -0.2295 -279.61347238 + -0.2752 -279.60905477 + =========== =================== + +* Number of unique alpha determinants 79561 +* Number of unique beta determinants 79562 + +.. >>>>> [ RES MEM : 3.588402 GB ] [ VIRT MEM : 14.831829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 474.973084 s ] [ CPU TIME: 59470.128018 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.335728000849485 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4609009035 0.002763 0.209E-02 + 1 -279.4754692977 0.002637 0.260E-03 + 2 -279.4758572587 0.002754 0.294E-04 + 3 -279.4759352046 0.002812 0.253E-05 + 4 -279.4759491511 0.002822 0.450E-06 + 5 -279.4759521379 0.002829 0.106E-06 + 6 -279.4759528130 0.002833 0.217E-07 + 7 -279.4759529496 0.002834 0.366E-08 + 8 -279.4759529712 0.002833 0.614E-09 + 9 -279.4759529748 0.002833 0.106E-09 + 10 -279.4759529754 0.002833 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.322186 GB ] [ VIRT MEM : 15.768497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 512.338458 s ] [ CPU TIME: 64249.989732 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.658089 GB ] [ VIRT MEM : 14.909111 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 512.417354 s ] [ CPU TIME: 64260.088009 s ] <<<<< .. + +* Energy of state 1 -279.4759529754493 +* S^2 of state 1 0.2832999658331818E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.640648 GB ] [ VIRT MEM : 14.903885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 516.827501 s ] [ CPU TIME: 64397.840104 s ] <<<<< .. + +* Number of generators 655343 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.527828 GB ] [ VIRT MEM : 14.770336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 517.120021 s ] [ CPU TIME: 64435.280895 s ] <<<<< .. + +* Number of selectors 655343 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -279.4759529754493 + +.. >>>>> [ RES MEM : 3.611210 GB ] [ VIRT MEM : 14.857815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 517.275045 s ] [ CPU TIME: 64455.123679 s ] <<<<< .. + +* Number of generators 655343 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.611210 GB ] [ VIRT MEM : 14.857815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 517.284214 s ] [ CPU TIME: 64456.297737 s ] <<<<< .. + +* Number of selectors 655343 +* pt2_n_tasks_max 66 +* Number of tasks 742117 +* Number of fragmented tasks 9140 +* Number of threads for PT2 128 +* Memory (Gb) 12.58518630865961 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.561216 0.198E-02 0.694909 0.118E-01 0.010797 0.337E-03 97.0365 + 4 -279.561689 0.129E-02 0.698984 0.820E-02 0.010860 0.212E-03 118.2191 + 5 -279.562371 0.122E-02 0.706052 0.977E-02 0.010925 0.175E-03 136.1241 + 6 -279.562886 0.112E-02 0.710941 0.941E-02 0.010988 0.155E-03 156.4041 + 7 -279.563330 0.105E-02 0.714653 0.878E-02 0.011044 0.143E-03 170.7960 + 8 -279.562813 0.107E-02 0.709764 0.943E-02 0.010986 0.137E-03 188.2476 + 9 -279.563171 0.102E-02 0.713455 0.910E-02 0.011022 0.127E-03 206.3654 + 10 -279.563403 0.891E-03 0.714571 0.777E-02 0.011062 0.115E-03 209.9525 + 11 -279.563733 0.848E-03 0.717570 0.745E-02 0.011102 0.109E-03 215.1329 + 12 -279.563813 0.772E-03 0.718336 0.679E-02 0.011109 0.990E-04 228.8497 + 13 -279.563674 0.723E-03 0.717957 0.625E-02 0.011080 0.955E-04 232.7122 + 14 -279.563775 0.680E-03 0.719408 0.605E-02 0.011085 0.883E-04 242.9800 + 15 -279.563569 0.655E-03 0.717715 0.585E-02 0.011057 0.846E-04 251.9227 + 17 -279.563614 0.594E-03 0.718069 0.532E-02 0.011062 0.763E-04 256.8900 + 18 -279.563940 0.668E-03 0.721394 0.635E-02 0.011097 0.803E-04 265.5558 + 19 -279.564109 0.654E-03 0.723528 0.638E-02 0.011108 0.768E-04 278.2745 + 20 -279.564122 0.620E-03 0.724013 0.607E-02 0.011105 0.729E-04 290.3537 + 21 -279.564235 0.600E-03 0.725425 0.596E-02 0.011113 0.689E-04 292.2517 + 22 -279.564495 0.629E-03 0.728435 0.644E-02 0.011137 0.698E-04 298.1500 + 23 -279.564379 0.612E-03 0.727332 0.626E-02 0.011123 0.680E-04 302.3111 + 24 -279.564611 0.630E-03 0.729376 0.641E-02 0.011152 0.692E-04 310.2061 + 25 -279.564688 0.609E-03 0.730043 0.618E-02 0.011162 0.671E-04 314.5916 + 26 -279.564492 0.617E-03 0.728333 0.618E-02 0.011138 0.689E-04 316.8560 + 27 -279.564346 0.623E-03 0.726832 0.622E-02 0.011123 0.696E-04 329.3220 + 28 -279.564510 0.623E-03 0.728603 0.626E-02 0.011138 0.688E-04 341.2525 + 29 -279.564489 0.601E-03 0.728763 0.604E-02 0.011130 0.668E-04 350.4027 + 30 -279.564431 0.584E-03 0.727910 0.589E-02 0.011128 0.645E-04 361.2012 + 31 -279.564347 0.571E-03 0.727325 0.573E-02 0.011116 0.636E-04 365.2290 + 32 -279.564416 0.586E-03 0.728225 0.585E-02 0.011121 0.655E-04 373.6267 + 33 -279.564393 0.569E-03 0.728106 0.567E-02 0.011117 0.636E-04 377.6398 + 34 -279.564375 0.552E-03 0.728362 0.550E-02 0.011109 0.622E-04 387.5932 + 35 -279.564607 0.583E-03 0.730805 0.586E-02 0.011132 0.646E-04 392.7594 + 36 -279.564574 0.568E-03 0.730536 0.570E-02 0.011127 0.629E-04 398.7299 + 37 -279.564531 0.560E-03 0.730108 0.562E-02 0.011122 0.617E-04 400.5690 + 38 -279.564559 0.545E-03 0.730875 0.553E-02 0.011119 0.602E-04 403.8577 + 39 -279.564505 0.534E-03 0.730468 0.540E-02 0.011112 0.590E-04 408.5374 + 40 -279.564517 0.521E-03 0.730639 0.527E-02 0.011112 0.576E-04 414.4117 + 41 -279.564519 0.498E-03 0.730275 0.511E-02 0.011118 0.542E-04 420.6462 + 42 -279.564547 0.487E-03 0.730136 0.499E-02 0.011126 0.535E-04 432.2290 + 43 -279.564517 0.476E-03 0.729766 0.489E-02 0.011124 0.523E-04 437.0898 + 44 -279.564465 0.468E-03 0.729196 0.481E-02 0.011119 0.513E-04 438.3701 + 45 -279.564532 0.460E-03 0.729611 0.472E-02 0.011130 0.506E-04 444.0542 + 46 -279.564473 0.451E-03 0.728961 0.470E-02 0.011124 0.480E-04 445.0790 + 47 -279.564435 0.443E-03 0.728615 0.461E-02 0.011120 0.472E-04 453.1235 + 48 -279.564463 0.417E-03 0.729076 0.437E-02 0.011122 0.446E-04 455.8361 + 49 -279.564555 0.419E-03 0.730037 0.438E-02 0.011131 0.446E-04 460.4962 + 50 -279.564574 0.415E-03 0.730464 0.437E-02 0.011130 0.437E-04 464.9538 + 51 -279.564590 0.407E-03 0.730582 0.428E-02 0.011132 0.429E-04 470.2586 + 52 -279.564572 0.400E-03 0.730465 0.420E-02 0.011129 0.421E-04 474.3280 + 53 -279.564564 0.392E-03 0.730227 0.413E-02 0.011131 0.414E-04 476.7889 + 54 -279.564632 0.391E-03 0.730863 0.410E-02 0.011138 0.413E-04 482.0791 + 55 -279.564610 0.365E-03 0.730538 0.388E-02 0.011137 0.383E-04 488.2931 + 58 -279.564673 0.358E-03 0.730716 0.379E-02 0.011150 0.378E-04 491.8197 + 60 -279.564588 0.345E-03 0.729656 0.369E-02 0.011143 0.360E-04 495.3118 + 61 -279.564603 0.340E-03 0.729917 0.364E-02 0.011143 0.354E-04 497.7467 + 62 -279.564573 0.335E-03 0.729583 0.360E-02 0.011141 0.349E-04 502.7782 + 63 -279.564594 0.331E-03 0.729862 0.355E-02 0.011142 0.344E-04 506.1200 + 65 -279.564557 0.310E-03 0.729645 0.339E-02 0.011136 0.305E-04 509.3281 + 67 -279.564592 0.302E-03 0.730023 0.330E-02 0.011139 0.297E-04 511.4027 + 68 -279.564642 0.301E-03 0.730558 0.330E-02 0.011144 0.297E-04 515.5229 + 69 -279.564657 0.297E-03 0.730629 0.325E-02 0.011146 0.294E-04 518.9618 + 71 -279.564758 0.320E-03 0.731775 0.349E-02 0.011155 0.315E-04 523.9107 + 73 -279.564763 0.309E-03 0.731924 0.339E-02 0.011155 0.299E-04 525.5508 + 74 -279.564748 0.305E-03 0.731759 0.335E-02 0.011154 0.295E-04 530.3726 + 75 -279.564723 0.302E-03 0.731436 0.332E-02 0.011152 0.292E-04 532.8928 + 76 -279.564696 0.299E-03 0.731181 0.328E-02 0.011149 0.289E-04 535.0528 + 77 -279.564712 0.296E-03 0.731423 0.325E-02 0.011150 0.286E-04 540.1467 + 78 -279.564653 0.290E-03 0.731071 0.319E-02 0.011140 0.280E-04 543.0129 + 79 -279.564632 0.287E-03 0.730956 0.316E-02 0.011137 0.278E-04 545.4120 + 80 -279.564611 0.284E-03 0.730709 0.313E-02 0.011135 0.275E-04 548.9775 + 81 -279.564591 0.282E-03 0.730548 0.309E-02 0.011133 0.273E-04 550.1605 + 82 -279.564596 0.278E-03 0.730668 0.305E-02 0.011132 0.270E-04 554.0739 + 84 -279.564578 0.273E-03 0.730568 0.300E-02 0.011130 0.268E-04 557.7977 + 85 -279.564547 0.271E-03 0.730290 0.297E-02 0.011126 0.267E-04 560.4283 + 86 -279.564530 0.269E-03 0.730178 0.294E-02 0.011123 0.266E-04 564.3312 + 87 -279.564543 0.266E-03 0.730357 0.291E-02 0.011124 0.263E-04 567.1445 + 89 -279.564472 0.265E-03 0.729669 0.289E-02 0.011116 0.263E-04 570.6544 + 91 -279.564443 0.262E-03 0.729260 0.286E-02 0.011115 0.261E-04 576.3946 + 92 -279.564480 0.262E-03 0.729703 0.287E-02 0.011118 0.259E-04 580.5189 + 93 -279.564483 0.259E-03 0.729750 0.284E-02 0.011118 0.257E-04 582.3808 + 94 -279.564499 0.254E-03 0.729809 0.280E-02 0.011120 0.247E-04 583.7118 + 95 -279.564556 0.257E-03 0.730394 0.283E-02 0.011126 0.250E-04 584.7587 + 96 -279.564551 0.255E-03 0.730309 0.281E-02 0.011126 0.248E-04 587.2810 + 97 -279.564600 0.257E-03 0.730795 0.282E-02 0.011131 0.251E-04 590.3315 + 98 -279.564595 0.254E-03 0.730729 0.279E-02 0.011130 0.248E-04 592.7709 + 100 -279.564590 0.249E-03 0.730697 0.274E-02 0.011130 0.243E-04 594.5684 + 101 -279.564578 0.244E-03 0.730472 0.266E-02 0.011131 0.241E-04 597.0650 + 103 -279.564525 0.243E-03 0.729857 0.265E-02 0.011126 0.239E-04 599.9792 + 104 -279.564512 0.241E-03 0.729715 0.263E-02 0.011125 0.237E-04 605.8031 + 105 -279.564532 0.239E-03 0.729866 0.261E-02 0.011128 0.236E-04 609.0382 + 107 -279.564524 0.236E-03 0.729804 0.257E-02 0.011126 0.233E-04 610.7153 + 110 -279.564555 0.236E-03 0.730134 0.257E-02 0.011129 0.233E-04 615.6377 + 111 -279.564534 0.239E-03 0.729932 0.257E-02 0.011127 0.240E-04 617.7203 + 112 -279.564530 0.237E-03 0.729939 0.254E-02 0.011126 0.238E-04 620.4442 + 113 -279.564512 0.235E-03 0.729767 0.253E-02 0.011124 0.237E-04 621.8969 + 114 -279.564509 0.233E-03 0.729686 0.251E-02 0.011125 0.235E-04 625.9558 + 115 -279.564513 0.231E-03 0.729778 0.249E-02 0.011124 0.233E-04 627.8231 + 118 -279.564536 0.226E-03 0.730059 0.244E-02 0.011126 0.228E-04 630.6693 + 120 -279.564516 0.223E-03 0.729785 0.240E-02 0.011125 0.225E-04 635.4880 + 122 -279.564472 0.222E-03 0.729426 0.238E-02 0.011119 0.225E-04 638.8715 + 123 -279.564501 0.217E-03 0.729798 0.237E-02 0.011121 0.214E-04 642.1089 + 124 -279.564478 0.217E-03 0.729560 0.236E-02 0.011119 0.213E-04 646.7000 + 125 -279.564466 0.215E-03 0.729432 0.235E-02 0.011118 0.212E-04 650.5339 + 126 -279.564489 0.215E-03 0.729712 0.235E-02 0.011120 0.211E-04 655.1038 + 128 -279.564534 0.214E-03 0.730221 0.234E-02 0.011123 0.209E-04 657.9009 + 129 -279.564533 0.212E-03 0.730167 0.232E-02 0.011123 0.208E-04 659.4970 + 131 -279.564521 0.211E-03 0.729998 0.228E-02 0.011123 0.209E-04 663.7416 + 134 -279.564521 0.207E-03 0.729954 0.224E-02 0.011123 0.205E-04 666.1327 + 135 -279.564536 0.206E-03 0.730079 0.223E-02 0.011125 0.204E-04 668.4381 + 136 -279.564563 0.206E-03 0.730421 0.224E-02 0.011127 0.204E-04 670.2920 + 137 -279.564546 0.205E-03 0.730235 0.223E-02 0.011126 0.203E-04 674.5649 + 138 -279.564547 0.199E-03 0.730277 0.219E-02 0.011126 0.196E-04 677.0085 + 141 -279.564523 0.197E-03 0.729894 0.216E-02 0.011125 0.193E-04 680.2104 + 142 -279.564529 0.195E-03 0.729914 0.215E-02 0.011126 0.192E-04 683.5092 + 143 -279.564522 0.194E-03 0.729872 0.213E-02 0.011125 0.191E-04 686.0234 + 144 -279.564528 0.193E-03 0.729932 0.212E-02 0.011126 0.189E-04 687.6418 + 146 -279.564553 0.191E-03 0.730189 0.210E-02 0.011128 0.188E-04 690.0493 + 147 -279.564545 0.190E-03 0.730041 0.208E-02 0.011128 0.189E-04 694.4910 + 149 -279.564563 0.189E-03 0.730228 0.206E-02 0.011130 0.189E-04 697.5437 + 151 -279.564567 0.187E-03 0.730212 0.203E-02 0.011131 0.186E-04 699.9663 + 152 -279.564573 0.186E-03 0.730280 0.202E-02 0.011132 0.185E-04 704.0138 + 153 -279.564555 0.185E-03 0.730029 0.202E-02 0.011131 0.184E-04 706.1384 + 154 -279.564549 0.183E-03 0.729921 0.200E-02 0.011131 0.181E-04 710.3330 + 155 -279.564545 0.182E-03 0.729853 0.199E-02 0.011131 0.180E-04 713.4848 + 156 -279.564525 0.182E-03 0.729620 0.199E-02 0.011129 0.179E-04 714.9622 + 157 -279.564523 0.181E-03 0.729576 0.198E-02 0.011129 0.178E-04 716.2030 + 158 -279.564511 0.180E-03 0.729472 0.197E-02 0.011128 0.177E-04 718.5208 + 159 -279.564534 0.178E-03 0.729773 0.195E-02 0.011129 0.174E-04 720.7242 + 160 -279.564525 0.177E-03 0.729654 0.194E-02 0.011129 0.173E-04 723.1055 + 161 -279.564521 0.176E-03 0.729633 0.193E-02 0.011128 0.172E-04 724.1918 + 162 -279.564514 0.175E-03 0.729527 0.192E-02 0.011128 0.171E-04 725.2348 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.112794687818784E-002 + ------- + +.. >>>>> [ RES MEM : 3.745071 GB ] [ VIRT MEM : 15.017578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1245.801456 s ] [ CPU TIME: 156707.582707 s ] <<<<< .. + +* Number of generators 655343 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.735306 GB ] [ VIRT MEM : 14.998272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1245.875010 s ] [ CPU TIME: 156716.996144 s ] <<<<< .. + +* Number of selectors 655343 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8964964196284616 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.47595298 +# PT2 -0.08856151 0.00017511 +# rPT2 -0.08758684 0.00017318 +# +# E+PT2 -279.56451448 0.00017511 +# E+rPT2 -279.56353982 0.00017318 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.832999658331818E-003 + E = -279.475952975449 + Variance = 0.729526912634380 +/- 1.920118998793848E-003 + PT norm = 0.105489084166030 +/- 8.109808700352216E-005 + PT2 = -8.856150584719565E-002 +/- 1.751067597527233E-004 + rPT2 = -8.758684409883569E-002 +/- 1.731796260733941E-004 + E+PT2 = -279.564514481297 +/- 1.751067597527233E-004 + E+rPT2 = -279.563539819548 +/- 1.731796260733941E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.36640143670 + Vee = 305.673010754579 + Vecp = 0.000000000000000E+000 + T = 279.109711291759 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0959 -279.63400769 + -0.1063 -279.62526883 + -0.1182 -279.62636945 + -0.1341 -279.62581583 + -0.1575 -279.62283101 + -0.1903 -279.61897216 + -0.2295 -279.61529978 + =========== =================== + +* Number of unique alpha determinants 131644 +* Number of unique beta determinants 131650 + +.. >>>>> [ RES MEM : 2.506195 GB ] [ VIRT MEM : 14.115570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1256.593431 s ] [ CPU TIME: 158067.291483 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.527103226631880 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4759529754 0.002833 0.185E-02 + 1 -279.4896747777 0.002824 0.246E-03 + 2 -279.4900352645 0.002956 0.240E-04 + 3 -279.4901067106 0.003028 0.251E-05 + 4 -279.4901222909 0.003044 0.601E-06 + 5 -279.4901264811 0.003050 0.157E-06 + 6 -279.4901274926 0.003054 0.317E-07 + 7 -279.4901276941 0.003054 0.571E-08 + 8 -279.4901277283 0.003054 0.108E-08 + 9 -279.4901277348 0.003053 0.210E-09 + 10 -279.4901277361 0.003053 0.427E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.136131 GB ] [ VIRT MEM : 16.145878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1350.101210 s ] [ CPU TIME: 169958.678571 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.807972 GB ] [ VIRT MEM : 14.427116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1350.239543 s ] [ CPU TIME: 169974.366866 s ] <<<<< .. + +* Energy of state 1 -279.4901277360775 +* S^2 of state 1 0.3053218705515930E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.487473 GB ] [ VIRT MEM : 14.094048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1357.291542 s ] [ CPU TIME: 170147.591316 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.515705 GB ] [ VIRT MEM : 14.104797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1357.721372 s ] [ CPU TIME: 170201.126794 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -279.4901277360775 + +.. >>>>> [ RES MEM : 2.705460 GB ] [ VIRT MEM : 14.309868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1358.118978 s ] [ CPU TIME: 170252.018635 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.715279 GB ] [ VIRT MEM : 14.320614 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1358.140730 s ] [ CPU TIME: 170254.801395 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 +* Number of tasks 1453631 +* Number of fragmented tasks 9609 +* Number of threads for PT2 128 +* Memory (Gb) 25.16102361224592 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.570624 0.152E-02 0.670202 0.218E-01 0.009995 0.927E-04 470.7623 + 4 -279.570460 0.104E-02 0.668706 0.146E-01 0.009962 0.775E-04 575.0483 + 5 -279.570096 0.880E-03 0.665968 0.114E-01 0.009907 0.828E-04 663.4925 + 6 -279.569740 0.802E-03 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0.216E-03 0.673841 0.240E-02 0.009902 0.200E-04 3205.1215 + 203 -279.570537 0.216E-03 0.673910 0.239E-02 0.009903 0.200E-04 3216.2497 + 205 -279.570569 0.215E-03 0.674237 0.238E-02 0.009906 0.200E-04 3219.4271 + 206 -279.570560 0.214E-03 0.674135 0.237E-02 0.009906 0.199E-04 3221.3572 + 207 -279.570558 0.211E-03 0.674120 0.234E-02 0.009905 0.197E-04 3231.4793 + 208 -279.570568 0.211E-03 0.674253 0.233E-02 0.009906 0.196E-04 3233.0147 + 209 -279.570556 0.210E-03 0.674122 0.232E-02 0.009905 0.195E-04 3236.2549 + 210 -279.570565 0.209E-03 0.674209 0.231E-02 0.009906 0.194E-04 3238.8797 + 212 -279.570551 0.208E-03 0.674099 0.230E-02 0.009904 0.194E-04 3243.9426 + 213 -279.570545 0.207E-03 0.674034 0.229E-02 0.009904 0.193E-04 3248.8036 + 214 -279.570524 0.207E-03 0.673782 0.229E-02 0.009902 0.193E-04 3253.8761 + 215 -279.570527 0.206E-03 0.673789 0.228E-02 0.009903 0.192E-04 3263.7914 + 216 -279.570521 0.205E-03 0.673746 0.227E-02 0.009902 0.191E-04 3271.0791 + 217 -279.570516 0.204E-03 0.673734 0.226E-02 0.009901 0.190E-04 3274.6659 + 218 -279.570518 0.203E-03 0.673766 0.225E-02 0.009901 0.189E-04 3283.2859 + 219 -279.570540 0.204E-03 0.673979 0.225E-02 0.009904 0.190E-04 3285.2275 + 220 -279.570524 0.200E-03 0.673878 0.222E-02 0.009901 0.186E-04 3290.0500 + 221 -279.570508 0.200E-03 0.673681 0.222E-02 0.009900 0.186E-04 3296.7788 + 222 -279.570527 0.200E-03 0.673908 0.222E-02 0.009901 0.186E-04 3299.0063 + 223 -279.570531 0.199E-03 0.673959 0.221E-02 0.009901 0.185E-04 3302.4434 + 224 -279.570515 0.199E-03 0.673778 0.221E-02 0.009900 0.185E-04 3310.9215 + 226 -279.570551 0.200E-03 0.674213 0.223E-02 0.009903 0.185E-04 3318.3256 + 227 -279.570542 0.199E-03 0.674126 0.222E-02 0.009902 0.185E-04 3324.2833 + 228 -279.570544 0.199E-03 0.674108 0.221E-02 0.009903 0.184E-04 3333.4788 + 229 -279.570542 0.198E-03 0.674114 0.220E-02 0.009902 0.183E-04 3341.9446 + 230 -279.570542 0.197E-03 0.674143 0.219E-02 0.009902 0.182E-04 3347.2945 + 231 -279.570540 0.196E-03 0.674124 0.218E-02 0.009902 0.182E-04 3354.0204 + 232 -279.570521 0.196E-03 0.673881 0.218E-02 0.009901 0.181E-04 3362.1508 + 234 -279.570563 0.197E-03 0.674347 0.220E-02 0.009904 0.182E-04 3369.6770 + 235 -279.570584 0.198E-03 0.674571 0.220E-02 0.009906 0.183E-04 3373.5303 + 236 -279.570614 0.199E-03 0.674887 0.220E-02 0.009909 0.187E-04 3375.3523 + 237 -279.570604 0.199E-03 0.674777 0.220E-02 0.009908 0.186E-04 3378.9089 + 238 -279.570591 0.198E-03 0.674648 0.219E-02 0.009907 0.186E-04 3380.9508 + 239 -279.570580 0.198E-03 0.674514 0.219E-02 0.009906 0.185E-04 3382.3697 + 241 -279.570554 0.197E-03 0.674228 0.218E-02 0.009904 0.185E-04 3388.3907 + 242 -279.570546 0.197E-03 0.674144 0.217E-02 0.009903 0.184E-04 3392.6645 + 243 -279.570551 0.196E-03 0.674179 0.216E-02 0.009904 0.183E-04 3394.3112 + 244 -279.570550 0.195E-03 0.674181 0.215E-02 0.009903 0.183E-04 3404.4441 + 245 -279.570550 0.194E-03 0.674103 0.215E-02 0.009904 0.182E-04 3407.8506 + 246 -279.570559 0.194E-03 0.674185 0.214E-02 0.009905 0.181E-04 3409.5427 + 247 -279.570553 0.193E-03 0.674135 0.213E-02 0.009904 0.181E-04 3414.2349 + 248 -279.570563 0.193E-03 0.674243 0.213E-02 0.009905 0.180E-04 3421.2100 + 250 -279.570554 0.191E-03 0.674127 0.211E-02 0.009905 0.179E-04 3425.8940 + 251 -279.570565 0.191E-03 0.674230 0.211E-02 0.009906 0.178E-04 3435.2398 + 252 -279.570557 0.190E-03 0.674136 0.210E-02 0.009905 0.178E-04 3439.8165 + 253 -279.570541 0.190E-03 0.673973 0.210E-02 0.009904 0.178E-04 3441.6570 + 254 -279.570527 0.190E-03 0.673808 0.210E-02 0.009902 0.177E-04 3444.3416 + 255 -279.570517 0.189E-03 0.673705 0.209E-02 0.009901 0.177E-04 3450.0779 + 256 -279.570518 0.189E-03 0.673705 0.208E-02 0.009901 0.176E-04 3451.7062 + 257 -279.570490 0.187E-03 0.673461 0.207E-02 0.009898 0.175E-04 3461.2334 + 258 -279.570487 0.187E-03 0.673420 0.206E-02 0.009898 0.174E-04 3470.3119 + 259 -279.570509 0.187E-03 0.673609 0.207E-02 0.009901 0.175E-04 3478.3844 + 260 -279.570513 0.186E-03 0.673646 0.206E-02 0.009901 0.175E-04 3482.8362 + 262 -279.570520 0.185E-03 0.673718 0.204E-02 0.009902 0.173E-04 3484.5069 + 263 -279.570528 0.185E-03 0.673852 0.204E-02 0.009902 0.173E-04 3494.0607 + 264 -279.570535 0.184E-03 0.673940 0.203E-02 0.009903 0.172E-04 3504.7253 + 265 -279.570543 0.184E-03 0.674015 0.203E-02 0.009904 0.172E-04 3505.8588 + 266 -279.570534 0.183E-03 0.673928 0.202E-02 0.009903 0.171E-04 3514.2263 + 267 -279.570532 0.182E-03 0.673889 0.201E-02 0.009902 0.171E-04 3519.4104 + 268 -279.570526 0.182E-03 0.673811 0.201E-02 0.009902 0.170E-04 3523.8303 + 269 -279.570536 0.181E-03 0.673920 0.200E-02 0.009903 0.170E-04 3526.8900 + 270 -279.570530 0.181E-03 0.673855 0.200E-02 0.009902 0.169E-04 3534.8920 + 271 -279.570547 0.179E-03 0.673983 0.198E-02 0.009905 0.167E-04 3539.4729 + 272 -279.570551 0.178E-03 0.674006 0.197E-02 0.009905 0.166E-04 3550.0068 + 275 -279.570543 0.177E-03 0.673959 0.196E-02 0.009904 0.165E-04 3556.1650 + 276 -279.570547 0.176E-03 0.673985 0.195E-02 0.009905 0.165E-04 3561.8503 + 277 -279.570547 0.176E-03 0.673972 0.195E-02 0.009905 0.164E-04 3568.3999 + 278 -279.570546 0.175E-03 0.673959 0.194E-02 0.009905 0.163E-04 3572.1185 + 280 -279.570536 0.174E-03 0.673843 0.193E-02 0.009904 0.163E-04 3574.3630 + 281 -279.570533 0.174E-03 0.673827 0.192E-02 0.009903 0.162E-04 3578.8976 + 282 -279.570534 0.173E-03 0.673843 0.192E-02 0.009904 0.161E-04 3582.6074 + 284 -279.570517 0.174E-03 0.673656 0.192E-02 0.009902 0.162E-04 3590.7571 + 286 -279.570509 0.173E-03 0.673547 0.191E-02 0.009901 0.161E-04 3593.8726 + 287 -279.570514 0.172E-03 0.673616 0.191E-02 0.009902 0.161E-04 3601.4290 + 288 -279.570502 0.172E-03 0.673489 0.190E-02 0.009901 0.161E-04 3605.0077 + 289 -279.570524 0.173E-03 0.673753 0.192E-02 0.009902 0.161E-04 3610.4487 + 290 -279.570508 0.173E-03 0.673577 0.192E-02 0.009901 0.161E-04 3613.7044 + 291 -279.570527 0.173E-03 0.673788 0.192E-02 0.009903 0.162E-04 3614.8457 + 292 -279.570532 0.173E-03 0.673837 0.192E-02 0.009903 0.161E-04 3622.4447 + 293 -279.570536 0.172E-03 0.673888 0.191E-02 0.009904 0.161E-04 3627.9669 + 294 -279.570534 0.172E-03 0.673829 0.191E-02 0.009904 0.160E-04 3634.5164 + 296 -279.570544 0.172E-03 0.673954 0.191E-02 0.009905 0.160E-04 3639.4320 + 297 -279.570549 0.172E-03 0.673994 0.191E-02 0.009905 0.160E-04 3645.5921 + 298 -279.570565 0.172E-03 0.674187 0.191E-02 0.009906 0.160E-04 3649.2139 + 299 -279.570559 0.171E-03 0.674125 0.191E-02 0.009906 0.159E-04 3655.6949 + 301 -279.570544 0.171E-03 0.673947 0.190E-02 0.009905 0.160E-04 3657.8906 + 302 -279.570555 0.171E-03 0.674071 0.190E-02 0.009906 0.159E-04 3663.0592 + 303 -279.570556 0.170E-03 0.674086 0.189E-02 0.009906 0.159E-04 3665.6253 + 304 -279.570558 0.170E-03 0.674113 0.189E-02 0.009906 0.158E-04 3667.4610 + 305 -279.570560 0.169E-03 0.674134 0.188E-02 0.009906 0.158E-04 3670.2522 + 306 -279.570539 0.170E-03 0.673913 0.189E-02 0.009904 0.159E-04 3677.6949 + 307 -279.570535 0.170E-03 0.673874 0.188E-02 0.009904 0.158E-04 3685.3508 + 308 -279.570528 0.169E-03 0.673790 0.188E-02 0.009903 0.158E-04 3690.4099 + 310 -279.570536 0.169E-03 0.673889 0.187E-02 0.009904 0.157E-04 3700.2889 + 311 -279.570549 0.169E-03 0.674014 0.187E-02 0.009905 0.157E-04 3706.8413 + 312 -279.570550 0.168E-03 0.674020 0.186E-02 0.009905 0.157E-04 3712.7515 + 313 -279.570540 0.168E-03 0.673906 0.186E-02 0.009904 0.157E-04 3716.0742 + 314 -279.570558 0.168E-03 0.674122 0.187E-02 0.009906 0.157E-04 3718.8689 + 316 -279.570592 0.169E-03 0.674469 0.187E-02 0.009909 0.158E-04 3726.1632 + 317 -279.570575 0.166E-03 0.674300 0.185E-02 0.009908 0.154E-04 3734.5386 + 319 -279.570572 0.165E-03 0.674241 0.184E-02 0.009908 0.153E-04 3737.1364 + 320 -279.570575 0.165E-03 0.674301 0.184E-02 0.009908 0.153E-04 3744.4859 + 321 -279.570575 0.164E-03 0.674301 0.183E-02 0.009908 0.152E-04 3745.4997 + 322 -279.570565 0.164E-03 0.674182 0.183E-02 0.009907 0.152E-04 3754.5030 + 324 -279.570537 0.164E-03 0.673894 0.183E-02 0.009904 0.153E-04 3756.6685 + 325 -279.570539 0.164E-03 0.673897 0.182E-02 0.009905 0.152E-04 3760.9925 + 327 -279.570541 0.164E-03 0.673878 0.182E-02 0.009905 0.152E-04 3764.0679 + 328 -279.570532 0.163E-03 0.673769 0.182E-02 0.009904 0.152E-04 3771.2822 + 329 -279.570524 0.162E-03 0.673738 0.181E-02 0.009903 0.150E-04 3777.0623 + 330 -279.570536 0.162E-03 0.673841 0.180E-02 0.009904 0.150E-04 3782.5425 + 331 -279.570529 0.161E-03 0.673765 0.180E-02 0.009904 0.149E-04 3785.6935 + 332 -279.570520 0.161E-03 0.673664 0.180E-02 0.009903 0.149E-04 3788.3549 + 333 -279.570545 0.163E-03 0.673954 0.181E-02 0.009905 0.150E-04 3790.6923 + 335 -279.570548 0.162E-03 0.674018 0.180E-02 0.009905 0.149E-04 3796.7559 + 338 -279.570539 0.160E-03 0.673914 0.179E-02 0.009904 0.148E-04 3799.1005 + 339 -279.570527 0.160E-03 0.673783 0.179E-02 0.009903 0.148E-04 3801.3650 + 340 -279.570524 0.160E-03 0.673753 0.178E-02 0.009903 0.148E-04 3803.6157 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.903280929898530E-003 + ------- + +.. >>>>> [ RES MEM : 4.061764 GB ] [ VIRT MEM : 15.492931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5167.203178 s ] [ CPU TIME: 655363.090147 s ] <<<<< .. + +* Number of generators 1310714 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.061764 GB ] [ VIRT MEM : 15.492931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5167.232642 s ] [ CPU TIME: 655366.861522 s ] <<<<< .. + +* Number of selectors 1310714 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9066072705771723 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.49012774 +# PT2 -0.08039804 0.00015939 +# rPT2 -0.07960964 0.00015782 +# +# E+PT2 -279.57052578 0.00015939 +# E+rPT2 -279.56973738 0.00015782 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.053218705515930E-003 + E = -279.490127736078 + Variance = 0.673764745162244 +/- 1.779646422361648E-003 + PT norm = 9.951522963797316E-002 +/- 7.403218618523563E-005 + PT2 = -8.039803908022627E-002 +/- 1.593871379918873E-004 + rPT2 = -7.960964242654742E-002 +/- 1.578241609880967E-004 + E+PT2 = -279.570525775158 +/- 1.593871379918873E-004 + E+rPT2 = -279.569737378504 +/- 1.578241609880967E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.37994538855 + Vee = 305.645617458803 + Vecp = 0.000000000000000E+000 + T = 279.136473778754 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0876 -279.63158682 + -0.0959 -279.63275813 + -0.1063 -279.62798612 + -0.1182 -279.62776633 + -0.1341 -279.62688598 + -0.1575 -279.62416620 + -0.1903 -279.62053907 + =========== =================== + +* Number of unique alpha determinants 215332 +* Number of unique beta determinants 215341 + +.. >>>>> [ RES MEM : 3.530807 GB ] [ VIRT MEM : 15.510502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5193.547831 s ] [ CPU TIME: 658681.341138 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.802329264581203 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4901277361 0.003053 0.174E-02 + 1 -279.5035101928 0.003037 0.257E-03 + 2 -279.5038645973 0.003183 0.225E-04 + 3 -279.5039361539 0.003265 0.254E-05 + 4 -279.5039530048 0.003289 0.707E-06 + 5 -279.5039580994 0.003297 0.199E-06 + 6 -279.5039594416 0.003302 0.423E-07 + 7 -279.5039597270 0.003303 0.816E-08 + 8 -279.5039597785 0.003302 0.164E-08 + 9 -279.5039597887 0.003302 0.337E-09 + 10 -279.5039597907 0.003301 0.679E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.069466 GB ] [ VIRT MEM : 18.835453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5445.906129 s ] [ CPU TIME: 690469.331536 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.335045 GB ] [ VIRT MEM : 15.312000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5446.173202 s ] [ CPU TIME: 690488.798772 s ] <<<<< .. + +* Energy of state 1 -279.5039597907124 +* S^2 of state 1 0.3301441981700353E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.115154 GB ] [ VIRT MEM : 15.086376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5462.150171 s ] [ CPU TIME: 690765.921440 s ] <<<<< .. + +* Number of generators 2621422 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.230206 GB ] [ VIRT MEM : 15.200645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5462.895446 s ] [ CPU TIME: 690844.274853 s ] <<<<< .. + +* Number of selectors 2621422 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -279.5039597907124 + +.. >>>>> [ RES MEM : 3.641548 GB ] [ VIRT MEM : 15.643856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5463.682023 s ] [ CPU TIME: 690944.953919 s ] <<<<< .. + +* Number of generators 2621422 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.660881 GB ] [ VIRT MEM : 15.665344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5463.721567 s ] [ CPU TIME: 690950.015194 s ] <<<<< .. + +* Number of selectors 2621422 +* pt2_n_tasks_max 263 +* Number of tasks 2869551 +* Number of fragmented tasks 10087 +* Number of threads for PT2 128 +* Memory (Gb) 50.31263072766364 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.579095 0.347E-02 0.651677 0.431E-01 0.008963 0.281E-03 1448.2309 + 4 -279.577523 0.295E-02 0.636307 0.340E-01 0.008799 0.265E-03 1764.3874 + 5 -279.577580 0.223E-02 0.635556 0.257E-01 0.008828 0.203E-03 2016.4239 + 6 -279.577402 0.180E-02 0.632795 0.209E-01 0.008817 0.164E-03 2310.4015 + 7 -279.576250 0.190E-02 0.620173 0.218E-01 0.008710 0.171E-03 2487.3574 + 8 -279.576768 0.171E-02 0.625372 0.195E-01 0.008760 0.155E-03 2741.1556 + 9 -279.576601 0.151E-02 0.623415 0.172E-01 0.008745 0.137E-03 2989.1787 + 10 -279.576270 0.139E-02 0.619418 0.159E-01 0.008718 0.125E-03 3026.9249 + 11 -279.576704 0.133E-02 0.623855 0.150E-01 0.008761 0.122E-03 3088.4727 + 12 -279.576634 0.121E-02 0.623521 0.136E-01 0.008751 0.111E-03 3228.3211 + 13 -279.576462 0.113E-02 0.621423 0.127E-01 0.008737 0.103E-03 3280.9263 + 14 -279.576692 0.106E-02 0.623314 0.118E-01 0.008764 0.987E-04 3448.5010 + 15 -279.576596 0.995E-03 0.622304 0.111E-01 0.008754 0.926E-04 3516.3690 + 16 -279.576718 0.938E-03 0.623633 0.104E-01 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0.142E-04 11044.9622 + 385 -279.576283 0.155E-03 0.617228 0.176E-02 0.008747 0.141E-04 11048.8287 + 386 -279.576277 0.155E-03 0.617143 0.176E-02 0.008747 0.141E-04 11063.9871 + 387 -279.576268 0.155E-03 0.617024 0.175E-02 0.008746 0.141E-04 11072.8726 + 388 -279.576266 0.154E-03 0.617013 0.175E-02 0.008746 0.141E-04 11085.6927 + 389 -279.576263 0.154E-03 0.616969 0.175E-02 0.008746 0.140E-04 11089.4106 + 390 -279.576254 0.154E-03 0.616879 0.174E-02 0.008745 0.140E-04 11098.3695 + 392 -279.576242 0.153E-03 0.616761 0.174E-02 0.008744 0.140E-04 11102.9357 + 393 -279.576255 0.153E-03 0.616929 0.174E-02 0.008745 0.140E-04 11112.2894 + 394 -279.576260 0.153E-03 0.616981 0.174E-02 0.008745 0.140E-04 11126.7663 + 395 -279.576251 0.153E-03 0.616896 0.174E-02 0.008744 0.140E-04 11139.3829 + 397 -279.576251 0.152E-03 0.616923 0.173E-02 0.008744 0.139E-04 11142.0848 + 398 -279.576248 0.152E-03 0.616882 0.173E-02 0.008744 0.139E-04 11156.9591 + 400 -279.576232 0.152E-03 0.616697 0.173E-02 0.008742 0.139E-04 11160.4494 + 401 -279.576221 0.152E-03 0.616596 0.172E-02 0.008741 0.138E-04 11167.2842 + 402 -279.576222 0.151E-03 0.616586 0.172E-02 0.008741 0.138E-04 11182.2383 + 403 -279.576215 0.151E-03 0.616499 0.172E-02 0.008741 0.138E-04 11195.9495 + 404 -279.576213 0.151E-03 0.616478 0.171E-02 0.008741 0.137E-04 11203.9019 + 405 -279.576213 0.150E-03 0.616468 0.171E-02 0.008741 0.137E-04 11211.1691 + 406 -279.576209 0.150E-03 0.616423 0.170E-02 0.008741 0.137E-04 11224.9793 + 407 -279.576212 0.150E-03 0.616441 0.170E-02 0.008741 0.136E-04 11228.9254 + 408 -279.576211 0.149E-03 0.616427 0.170E-02 0.008741 0.136E-04 11230.0613 + 409 -279.576210 0.149E-03 0.616429 0.169E-02 0.008741 0.136E-04 11235.5734 + 410 -279.576212 0.148E-03 0.616469 0.169E-02 0.008741 0.135E-04 11242.7587 + 411 -279.576203 0.148E-03 0.616364 0.169E-02 0.008740 0.135E-04 11255.4744 + 412 -279.576200 0.148E-03 0.616323 0.168E-02 0.008740 0.135E-04 11263.1951 + 413 -279.576192 0.148E-03 0.616235 0.168E-02 0.008739 0.135E-04 11267.1116 + 414 -279.576182 0.148E-03 0.616135 0.168E-02 0.008738 0.135E-04 11270.6888 + 415 -279.576179 0.148E-03 0.616090 0.168E-02 0.008738 0.135E-04 11276.8864 + 417 -279.576174 0.147E-03 0.616014 0.167E-02 0.008738 0.134E-04 11280.8109 + 418 -279.576165 0.147E-03 0.615912 0.167E-02 0.008737 0.134E-04 11290.6938 + 420 -279.576174 0.147E-03 0.616035 0.167E-02 0.008737 0.134E-04 11304.7669 + 421 -279.576169 0.147E-03 0.615983 0.167E-02 0.008737 0.134E-04 11320.8422 + 422 -279.576161 0.147E-03 0.615910 0.166E-02 0.008736 0.134E-04 11332.8871 + 423 -279.576164 0.146E-03 0.615934 0.166E-02 0.008736 0.134E-04 11349.3183 + 424 -279.576170 0.146E-03 0.616014 0.166E-02 0.008737 0.133E-04 11357.0627 + 425 -279.576159 0.146E-03 0.615898 0.166E-02 0.008736 0.133E-04 11358.4796 + 426 -279.576147 0.146E-03 0.615756 0.166E-02 0.008735 0.133E-04 11364.6140 + 427 -279.576139 0.146E-03 0.615671 0.166E-02 0.008734 0.133E-04 11371.0297 + 428 -279.576147 0.146E-03 0.615779 0.166E-02 0.008734 0.133E-04 11373.9866 + 429 -279.576146 0.146E-03 0.615769 0.166E-02 0.008734 0.133E-04 11377.2143 + 430 -279.576146 0.145E-03 0.615773 0.165E-02 0.008734 0.133E-04 11394.0175 + 431 -279.576142 0.145E-03 0.615786 0.165E-02 0.008733 0.132E-04 11399.2062 + 432 -279.576135 0.145E-03 0.615703 0.165E-02 0.008732 0.132E-04 11414.2147 + 433 -279.576128 0.145E-03 0.615636 0.165E-02 0.008732 0.132E-04 11423.4555 + 435 -279.576136 0.144E-03 0.615722 0.164E-02 0.008733 0.132E-04 11425.9984 + 436 -279.576130 0.144E-03 0.615648 0.164E-02 0.008732 0.131E-04 11430.7806 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.731944233999160E-003 + ------- + +.. >>>>> [ RES MEM : 4.910751 GB ] [ VIRT MEM : 16.412037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16907.933251 s ] [ CPU TIME: 2151974.409141 s ] <<<<< .. + +* Number of generators 2621422 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.907665 GB ] [ VIRT MEM : 16.409008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16908.001262 s ] [ CPU TIME: 2151983.114123 s ] <<<<< .. + +* Number of selectors 2621422 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9166320574702600 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.50395979 +# PT2 -0.07216989 0.00014411 +# rPT2 -0.07154516 0.00014287 +# +# E+PT2 -279.57612968 0.00014411 +# E+rPT2 -279.57550496 0.00014287 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.301441981700353E-003 + E = -279.503959790712 + Variance = 0.615648245258054 +/- 1.637531941315065E-003 + PT norm = 9.344487270042783E-002 +/- 7.028666798424559E-005 + PT2 = -7.216989317863254E-002 +/- 1.441138073602102E-004 + rPT2 = -7.154516478947852E-002 +/- 1.428663067368665E-004 + E+PT2 = -279.576129683891 +/- 1.441138073602102E-004 + E+rPT2 = -279.575504955502 +/- 1.428663067368665E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.40106128416 + Vee = 305.622160752768 + Vecp = 0.000000000000000E+000 + T = 279.167214325769 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0796 -279.62667284 + -0.0876 -279.62894698 + -0.0959 -279.63058925 + -0.1063 -279.62824756 + -0.1182 -279.62801270 + -0.1341 -279.62727372 + -0.1575 -279.62497757 + =========== =================== + +* Number of unique alpha determinants 353258 +* Number of unique beta determinants 353268 + +.. >>>>> [ RES MEM : 4.801071 GB ] [ VIRT MEM : 17.098595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16997.455843 s ] [ CPU TIME: 2163048.977480 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 9.198173988610506 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5039597907 0.003301 0.167E-02 + 1 -279.5171923373 0.003226 0.247E-03 + 2 -279.5175456086 0.003383 0.220E-04 + 3 -279.5176153967 0.003470 0.266E-05 + 4 -279.5176334908 0.003498 0.818E-06 + 5 -279.5176395943 0.003507 0.251E-06 + 6 -279.5176413679 0.003514 0.595E-07 + 7 -279.5176417849 0.003516 0.127E-07 + 8 -279.5176418681 0.003516 0.269E-08 + 9 -279.5176418852 0.003516 0.550E-09 + 10 -279.5176418886 0.003516 0.113E-09 + 11 -279.5176418893 0.003516 0.237E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.676735 GB ] [ VIRT MEM : 24.328259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17915.525152 s ] [ CPU TIME: 2277207.156816 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.973564 GB ] [ VIRT MEM : 17.281368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17916.030859 s ] [ CPU TIME: 2277221.976360 s ] <<<<< .. + +* Energy of state 1 -279.5176418893274 +* S^2 of state 1 0.3516380420247571E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.527901 GB ] [ VIRT MEM : 16.808670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17943.030963 s ] [ CPU TIME: 2277567.405355 s ] <<<<< .. + +* Number of generators 5242857 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.352886 GB ] [ VIRT MEM : 16.005230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17944.677595 s ] [ CPU TIME: 2277709.678378 s ] <<<<< .. + +* Number of selectors 5242857 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -279.5176418893274 + +.. >>>>> [ RES MEM : 5.133194 GB ] [ VIRT MEM : 16.829464 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17946.800051 s ] [ CPU TIME: 2277974.071891 s ] <<<<< .. + +* Number of generators 5242857 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.172226 GB ] [ VIRT MEM : 16.868530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17946.872237 s ] [ CPU TIME: 2277977.783104 s ] <<<<< .. + +* Number of selectors 5242857 +* pt2_n_tasks_max 525 +* Number of tasks 5665483 +* Number of fragmented tasks 10592 +* Number of threads for PT2 128 +* Memory (Gb) 51.79084866639226 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.581417 0.261E-02 0.544037 0.253E-01 0.007693 0.276E-03 4614.4304 + 4 -279.580524 0.203E-02 0.536898 0.189E-01 0.007574 0.229E-03 5653.3660 + 5 -279.581520 0.187E-02 0.549460 0.196E-01 0.007649 0.191E-03 6553.3646 + 6 -279.581423 0.151E-02 0.551281 0.159E-01 0.007607 0.160E-03 7490.0160 + 7 -279.581224 0.125E-02 0.550026 0.133E-01 0.007578 0.132E-03 8114.9208 + 8 -279.581240 0.108E-02 0.549393 0.114E-01 0.007585 0.114E-03 8952.8648 + 9 -279.581508 0.986E-03 0.552447 0.105E-01 0.007607 0.103E-03 9749.2795 + 10 -279.581166 0.948E-03 0.549293 0.993E-02 0.007569 0.999E-04 9887.3115 + 11 -279.581140 0.842E-03 0.549849 0.883E-02 0.007558 0.896E-04 10011.5958 + 12 -279.581356 0.794E-03 0.552842 0.856E-02 0.007571 0.823E-04 10468.9153 + 13 -279.581250 0.740E-03 0.551515 0.801E-02 0.007566 0.759E-04 10618.7071 + 14 -279.581323 0.683E-03 0.552041 0.737E-02 0.007577 0.707E-04 11130.0268 + 15 -279.581367 0.636E-03 0.552773 0.688E-02 0.007577 0.655E-04 11425.9966 + 16 -279.581677 0.673E-03 0.556114 0.727E-02 0.007606 0.677E-04 11478.3495 + 17 -279.581468 0.666E-03 0.553123 0.747E-02 0.007594 0.646E-04 11586.8411 + 18 -279.581546 0.632E-03 0.554675 0.721E-02 0.007595 0.608E-04 11868.9678 + 19 -279.581474 0.602E-03 0.553754 0.688E-02 0.007591 0.576E-04 12502.5867 + 20 -279.581520 0.573E-03 0.553912 0.653E-02 0.007599 0.557E-04 13064.1842 + 21 -279.581514 0.545E-03 0.554158 0.622E-02 0.007596 0.531E-04 13135.8095 + 22 -279.581646 0.536E-03 0.555703 0.613E-02 0.007608 0.521E-04 13325.9041 + 23 -279.581587 0.519E-03 0.555016 0.596E-02 0.007604 0.507E-04 13446.3564 + 24 -279.581536 0.499E-03 0.554860 0.570E-02 0.007595 0.494E-04 13714.9621 + 25 -279.581448 0.487E-03 0.554091 0.552E-02 0.007585 0.484E-04 13837.5899 + 26 -279.581363 0.476E-03 0.552877 0.544E-02 0.007580 0.467E-04 13933.8784 + 27 -279.581463 0.469E-03 0.553969 0.535E-02 0.007592 0.464E-04 14465.6894 + 28 -279.581621 0.479E-03 0.555931 0.552E-02 0.007606 0.469E-04 14924.3310 + 29 -279.581494 0.479E-03 0.554726 0.546E-02 0.007592 0.475E-04 15318.2949 + 30 -279.581622 0.484E-03 0.555963 0.545E-02 0.007606 0.485E-04 15698.7786 + 31 -279.581551 0.473E-03 0.554816 0.539E-02 0.007604 0.470E-04 15815.7963 + 32 -279.581504 0.461E-03 0.554302 0.525E-02 0.007599 0.458E-04 16158.0174 + 33 -279.581582 0.453E-03 0.555148 0.515E-02 0.007607 0.451E-04 16280.0250 + 34 -279.581585 0.442E-03 0.555150 0.502E-02 0.007608 0.438E-04 16702.6407 + 35 -279.581658 0.435E-03 0.555794 0.492E-02 0.007617 0.435E-04 16870.2026 + 36 -279.581621 0.423E-03 0.555668 0.475E-02 0.007611 0.429E-04 17016.1821 + 37 -279.581587 0.413E-03 0.555260 0.464E-02 0.007607 0.419E-04 17108.9509 + 38 -279.581667 0.410E-03 0.555959 0.457E-02 0.007617 0.419E-04 17208.4618 + 39 -279.581635 0.401E-03 0.555615 0.446E-02 0.007613 0.410E-04 17372.9640 + 40 -279.581642 0.390E-03 0.555917 0.436E-02 0.007612 0.400E-04 17544.0471 + 41 -279.581625 0.381E-03 0.555868 0.425E-02 0.007609 0.392E-04 17829.4301 + 42 -279.581699 0.379E-03 0.556826 0.426E-02 0.007614 0.386E-04 18096.5478 + 43 -279.581695 0.370E-03 0.556737 0.416E-02 0.007614 0.372E-04 18413.8620 + 44 -279.581820 0.382E-03 0.558389 0.439E-02 0.007622 0.374E-04 18501.6192 + 45 -279.581756 0.379E-03 0.557764 0.434E-02 0.007616 0.372E-04 18615.6986 + 46 -279.581733 0.367E-03 0.557046 0.430E-02 0.007619 0.349E-04 18681.7490 + 47 -279.581809 0.368E-03 0.557713 0.426E-02 0.007628 0.353E-04 18959.1597 + 48 -279.581928 0.379E-03 0.558968 0.435E-02 0.007640 0.366E-04 19062.8613 + 49 -279.582035 0.387E-03 0.560224 0.444E-02 0.007649 0.373E-04 19219.4888 + 50 -279.582004 0.380E-03 0.559731 0.438E-02 0.007648 0.366E-04 19368.1868 + 51 -279.582024 0.373E-03 0.560046 0.431E-02 0.007649 0.359E-04 19526.2942 + 52 -279.581959 0.364E-03 0.559356 0.419E-02 0.007643 0.353E-04 19629.6981 + 53 -279.581975 0.358E-03 0.559485 0.411E-02 0.007645 0.347E-04 19717.8771 + 54 -279.582027 0.355E-03 0.560190 0.409E-02 0.007648 0.342E-04 19845.5557 + 55 -279.581998 0.350E-03 0.559969 0.403E-02 0.007644 0.338E-04 19959.0164 + 56 -279.582139 0.371E-03 0.561504 0.424E-02 0.007658 0.358E-04 20030.9521 + 57 -279.582243 0.375E-03 0.562777 0.431E-02 0.007666 0.359E-04 20087.2255 + 58 -279.582230 0.369E-03 0.562687 0.423E-02 0.007663 0.354E-04 20175.7907 + 59 -279.582188 0.365E-03 0.562150 0.420E-02 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808 -279.582123 0.129E-03 0.561139 0.146E-02 0.007656 0.118E-04 38665.2448 + 809 -279.582124 0.129E-03 0.561165 0.146E-02 0.007656 0.117E-04 38674.9099 + 814 -279.582132 0.129E-03 0.561233 0.146E-02 0.007657 0.117E-04 38679.5707 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.656905820271957E-003 + ------- + +.. >>>>> [ RES MEM : 7.097385 GB ] [ VIRT MEM : 18.832577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56646.524211 s ] [ CPU TIME: 7210938.277730 s ] <<<<< .. + +* Number of generators 5242857 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.099144 GB ] [ VIRT MEM : 18.832577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56646.634767 s ] [ CPU TIME: 7210938.632141 s ] <<<<< .. + +* Number of selectors 5242857 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9259538459335100 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.51764189 +# PT2 -0.06448978 0.00012856 +# rPT2 -0.06399974 0.00012758 +# +# E+PT2 -279.58213167 0.00012856 +# E+rPT2 -279.58164163 0.00012758 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.516380420247571E-003 + E = -279.517641889327 + Variance = 0.561233397951107 +/- 1.455535883014679E-003 + PT norm = 8.750374746416267E-002 +/- 6.696100248354360E-005 + PT2 = -6.448977736348040E-002 +/- 1.285605625580851E-004 + rPT2 = -6.399973740167364E-002 +/- 1.275836664399494E-004 + E+PT2 = -279.582131666691 +/- 1.285605625580851E-004 + E+rPT2 = -279.581641626729 +/- 1.275836664399494E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.42435203771 + Vee = 305.599914668242 + Vecp = 0.000000000000000E+000 + T = 279.199069065225 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0715 -279.63369240 + -0.0796 -279.63028195 + -0.0876 -279.63026925 + -0.0959 -279.63091515 + -0.1063 -279.62920787 + -0.1182 -279.62878599 + -0.1341 -279.62801425 + =========== =================== + +* Number of unique alpha determinants 591516 +* Number of unique beta determinants 591554 + +.. >>>>> [ RES MEM : 7.476261 GB ] [ VIRT MEM : 20.582325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57046.322334 s ] [ CPU TIME: 7256311.848937 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.79267148301005 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5176418893 0.003516 0.161E-02 + 1 -279.5306701784 0.003330 0.234E-03 + 2 -279.5310324982 0.003491 0.220E-04 + 3 -279.5311020842 0.003576 0.288E-05 + 4 -279.5311220700 0.003607 0.954E-06 + 5 -279.5311294355 0.003616 0.329E-06 + 6 -279.5311318651 0.003625 0.868E-07 + 7 -279.5311324958 0.003629 0.197E-07 + 8 -279.5311326292 0.003630 0.435E-08 + 9 -279.5311326575 0.003630 0.902E-09 + 10 -279.5311326633 0.003631 0.190E-09 + 11 -279.5311326646 0.003631 0.412E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.822014 GB ] [ VIRT MEM : 34.590145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61669.659882 s ] [ CPU TIME: 7786621.781541 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.337582 GB ] [ VIRT MEM : 20.410439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61670.734442 s ] [ CPU TIME: 7786631.734397 s ] <<<<< .. + +* Energy of state 1 -279.5311326645663 +* S^2 of state 1 0.3630617461844651E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.327774 GB ] [ VIRT MEM : 20.410439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61724.904778 s ] [ CPU TIME: 7787212.766969 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.727802 GB ] [ VIRT MEM : 18.624046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61728.357495 s ] [ CPU TIME: 7787431.611520 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5311326645663 + +.. >>>>> [ RES MEM : 8.371777 GB ] [ VIRT MEM : 20.377972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61733.447800 s ] [ CPU TIME: 7787965.566182 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.371777 GB ] [ VIRT MEM : 20.377972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61733.659875 s ] [ CPU TIME: 7787965.778089 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 +* Number of tasks 11145796 +* Number of fragmented tasks 11199 +* Number of threads for PT2 128 +* Memory (Gb) 52.38540775939822 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.590269 0.240E-02 0.532397 0.297E-01 0.006808 0.193E-03 9983.4982 + 4 -279.587941 0.304E-02 0.506150 0.352E-01 0.006592 0.271E-03 12173.3220 + 5 -279.588229 0.232E-02 0.506335 0.266E-01 0.006656 0.216E-03 14060.7509 + 6 -279.590405 0.296E-02 0.530029 0.329E-01 0.006858 0.274E-03 16111.6019 + 7 -279.589872 0.254E-02 0.525614 0.279E-01 0.006792 0.240E-03 17393.5445 + 8 -279.588495 0.261E-02 0.510112 0.290E-01 0.006671 0.243E-03 19138.1166 + 9 -279.589139 0.239E-02 0.518072 0.267E-01 0.006724 0.220E-03 20787.2528 + 10 -279.588988 0.213E-02 0.515738 0.239E-01 0.006717 0.196E-03 21181.4347 + 11 -279.588503 0.199E-02 0.511234 0.221E-01 0.006663 0.186E-03 21474.2324 + 12 -279.588558 0.181E-02 0.512777 0.202E-01 0.006658 0.169E-03 22436.8308 + 13 -279.588429 0.167E-02 0.511083 0.186E-01 0.006648 0.156E-03 22783.3593 + 14 -279.588386 0.155E-02 0.510804 0.172E-01 0.006642 0.144E-03 24056.4090 + 15 -279.589185 0.165E-02 0.519561 0.183E-01 0.006716 0.154E-03 24869.7867 + 16 -279.589053 0.155E-02 0.517933 0.172E-01 0.006706 0.145E-03 24978.7296 + 17 -279.588505 0.156E-02 0.511677 0.174E-01 0.006656 0.145E-03 25234.3207 + 18 -279.588566 0.147E-02 0.511668 0.164E-01 0.006670 0.137E-03 25895.6361 + 19 -279.588387 0.140E-02 0.509598 0.156E-01 0.006656 0.130E-03 27161.2509 + 20 -279.588514 0.133E-02 0.510393 0.148E-01 0.006675 0.125E-03 28428.4740 + 21 -279.588581 0.127E-02 0.511343 0.141E-01 0.006682 0.120E-03 28592.5799 + 22 -279.588465 0.122E-02 0.509911 0.135E-01 0.006674 0.114E-03 29059.0882 + 23 -279.588404 0.117E-02 0.509753 0.129E-01 0.006665 0.109E-03 29331.5263 + 24 -279.588433 0.112E-02 0.510191 0.124E-01 0.006666 0.105E-03 30021.1015 + 25 -279.588459 0.107E-02 0.509628 0.119E-01 0.006677 0.101E-03 30297.7658 + 26 -279.588453 0.103E-02 0.509597 0.114E-01 0.006676 0.966E-04 30507.6326 + 27 -279.588473 0.986E-03 0.509677 0.110E-01 0.006678 0.929E-04 31610.4084 + 28 -279.588797 0.100E-02 0.513146 0.111E-01 0.006708 0.944E-04 32598.0422 + 29 -279.588643 0.982E-03 0.511607 0.109E-01 0.006693 0.924E-04 33332.5077 + 30 -279.588660 0.945E-03 0.512149 0.104E-01 0.006691 0.891E-04 34209.7243 + 31 -279.588547 0.919E-03 0.511122 0.101E-01 0.006679 0.869E-04 34472.3389 + 32 -279.588523 0.890E-03 0.510802 0.981E-02 0.006676 0.842E-04 35201.5853 + 33 -279.588675 0.876E-03 0.512449 0.965E-02 0.006690 0.828E-04 35548.0912 + 34 -279.588820 0.862E-03 0.513845 0.946E-02 0.006705 0.817E-04 36515.7030 + 35 -279.588778 0.841E-03 0.513533 0.923E-02 0.006699 0.796E-04 36786.0670 + 36 -279.588713 0.820E-03 0.513271 0.897E-02 0.006688 0.781E-04 37128.6700 + 37 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0.667E-03 0.508975 0.730E-02 0.006661 0.637E-04 42136.0049 + 51 -279.588385 0.654E-03 0.509144 0.715E-02 0.006662 0.626E-04 42392.5089 + 52 -279.588366 0.641E-03 0.508894 0.702E-02 0.006661 0.614E-04 42720.2768 + 53 -279.588408 0.630E-03 0.509459 0.691E-02 0.006665 0.603E-04 42896.8157 + 54 -279.588452 0.620E-03 0.509942 0.679E-02 0.006668 0.593E-04 43207.5476 + 55 -279.588537 0.610E-03 0.511115 0.672E-02 0.006675 0.581E-04 43474.8341 + 56 -279.588495 0.601E-03 0.510651 0.661E-02 0.006670 0.572E-04 43635.1238 + 57 -279.588436 0.593E-03 0.510061 0.652E-02 0.006664 0.565E-04 43725.5244 + 58 -279.588632 0.615E-03 0.512128 0.675E-02 0.006683 0.583E-04 44025.8804 + 59 -279.588701 0.608E-03 0.512876 0.668E-02 0.006689 0.576E-04 44034.5302 + 60 -279.588622 0.603E-03 0.511872 0.664E-02 0.006683 0.570E-04 44160.5345 + 61 -279.588546 0.598E-03 0.510934 0.660E-02 0.006678 0.563E-04 44326.3263 + 62 -279.588756 0.629E-03 0.513218 0.694E-02 0.006698 0.591E-04 44465.3851 + 63 -279.588677 0.624E-03 0.512351 0.688E-02 0.006690 0.586E-04 44699.5250 + 64 -279.588636 0.616E-03 0.512021 0.678E-02 0.006685 0.580E-04 44721.3013 + 65 -279.588601 0.607E-03 0.511721 0.668E-02 0.006681 0.572E-04 44809.3117 + 66 -279.588481 0.610E-03 0.510458 0.670E-02 0.006669 0.575E-04 44811.0879 + 67 -279.588417 0.604E-03 0.509741 0.664E-02 0.006663 0.570E-04 44957.3430 + 68 -279.588325 0.602E-03 0.508629 0.664E-02 0.006656 0.566E-04 45113.0852 + 69 -279.588359 0.594E-03 0.508924 0.655E-02 0.006659 0.559E-04 45315.1133 + 70 -279.588298 0.589E-03 0.508267 0.649E-02 0.006653 0.554E-04 45345.1683 + 71 -279.588333 0.582E-03 0.508570 0.640E-02 0.006658 0.548E-04 45575.1304 + 72 -279.588384 0.576E-03 0.509145 0.634E-02 0.006662 0.542E-04 45588.9569 + 73 -279.588360 0.568E-03 0.509015 0.625E-02 0.006658 0.535E-04 45679.1082 + 74 -279.588371 0.561E-03 0.509094 0.617E-02 0.006660 0.528E-04 45945.2666 + 75 -279.588374 0.553E-03 0.509053 0.608E-02 0.006661 0.521E-04 46037.7371 + 76 -279.588347 0.547E-03 0.508701 0.602E-02 0.006659 0.514E-04 46140.0440 + 77 -279.588397 0.542E-03 0.509287 0.597E-02 0.006663 0.509E-04 46376.1633 + 78 -279.588456 0.538E-03 0.509900 0.593E-02 0.006669 0.506E-04 46591.0957 + 79 -279.588429 0.532E-03 0.509542 0.586E-02 0.006667 0.499E-04 46637.9266 + 80 -279.588457 0.526E-03 0.509967 0.580E-02 0.006668 0.493E-04 46864.8263 + 81 -279.588389 0.524E-03 0.509161 0.579E-02 0.006663 0.490E-04 46956.7451 + 82 -279.588299 0.525E-03 0.508091 0.582E-02 0.006656 0.489E-04 47139.8194 + 83 -279.588272 0.520E-03 0.507894 0.575E-02 0.006653 0.484E-04 47160.8849 + 84 -279.588253 0.515E-03 0.507560 0.568E-02 0.006652 0.480E-04 47367.0447 + 85 -279.588264 0.509E-03 0.507663 0.562E-02 0.006653 0.475E-04 47504.3118 + 86 -279.588326 0.507E-03 0.508450 0.561E-02 0.006657 0.472E-04 47711.1927 + 87 -279.588292 0.502E-03 0.508214 0.555E-02 0.006653 0.468E-04 47921.2448 + 88 -279.588248 0.498E-03 0.507645 0.551E-02 0.006650 0.464E-04 47928.0645 + 89 -279.588202 0.495E-03 0.507171 0.547E-02 0.006645 0.461E-04 48096.3218 + 90 -279.588198 0.488E-03 0.507099 0.540E-02 0.006645 0.456E-04 48116.6055 + 91 -279.588187 0.483E-03 0.506988 0.534E-02 0.006644 0.451E-04 48372.6348 + 92 -279.588150 0.479E-03 0.506607 0.530E-02 0.006640 0.447E-04 48512.1252 + 93 -279.588237 0.482E-03 0.507592 0.533E-02 0.006648 0.449E-04 48652.2548 + 94 -279.588236 0.477E-03 0.507596 0.528E-02 0.006648 0.444E-04 48703.0387 + 95 -279.588189 0.474E-03 0.507077 0.525E-02 0.006644 0.442E-04 48788.9801 + 96 -279.588195 0.469E-03 0.507200 0.519E-02 0.006644 0.437E-04 48974.8758 + 97 -279.588186 0.466E-03 0.507017 0.516E-02 0.006644 0.434E-04 49159.9936 + 98 -279.588136 0.464E-03 0.506413 0.514E-02 0.006640 0.431E-04 49252.9295 + 100 -279.588170 0.455E-03 0.506827 0.505E-02 0.006642 0.423E-04 49397.9848 + 101 -279.588174 0.450E-03 0.506901 0.500E-02 0.006643 0.419E-04 49450.4111 + 102 -279.588214 0.448E-03 0.507306 0.497E-02 0.006647 0.417E-04 49453.6568 + 103 -279.588251 0.445E-03 0.507757 0.494E-02 0.006650 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0.133E-04 82903.2019 + 809 -279.587815 0.147E-03 0.504257 0.168E-02 0.006598 0.133E-04 82905.0531 + 815 -279.587824 0.147E-03 0.504359 0.168E-02 0.006599 0.132E-04 82909.8992 + 817 -279.587835 0.146E-03 0.504495 0.167E-02 0.006600 0.132E-04 82914.1489 + 822 -279.587837 0.145E-03 0.504537 0.166E-02 0.006600 0.131E-04 82917.8793 + 823 -279.587832 0.145E-03 0.504471 0.166E-02 0.006599 0.131E-04 82928.9508 + 828 -279.587833 0.145E-03 0.504481 0.165E-02 0.006599 0.130E-04 82933.4755 + 831 -279.587825 0.145E-03 0.504412 0.165E-02 0.006599 0.130E-04 82938.8894 + 832 -279.587818 0.145E-03 0.504326 0.165E-02 0.006598 0.130E-04 82942.2284 + 833 -279.587815 0.144E-03 0.504297 0.165E-02 0.006598 0.130E-04 82948.6264 + 834 -279.587805 0.145E-03 0.504189 0.165E-02 0.006597 0.130E-04 82951.5979 + 835 -279.587812 0.145E-03 0.504273 0.165E-02 0.006597 0.130E-04 82953.4443 + 837 -279.587817 0.144E-03 0.504329 0.165E-02 0.006598 0.130E-04 82958.8553 + 840 -279.587811 0.144E-03 0.504274 0.164E-02 0.006597 0.130E-04 82964.2950 + 849 -279.587815 0.143E-03 0.504302 0.164E-02 0.006597 0.129E-04 82978.9080 + 851 -279.587813 0.143E-03 0.504276 0.164E-02 0.006597 0.129E-04 82983.7887 + 854 -279.587809 0.143E-03 0.504234 0.163E-02 0.006597 0.129E-04 82986.7912 + 857 -279.587813 0.143E-03 0.504266 0.163E-02 0.006598 0.129E-04 82988.1932 + 862 -279.587804 0.142E-03 0.504169 0.162E-02 0.006597 0.128E-04 82997.7839 + 863 -279.587803 0.142E-03 0.504159 0.162E-02 0.006597 0.128E-04 83001.2082 + 865 -279.587801 0.142E-03 0.504142 0.162E-02 0.006596 0.128E-04 83002.5348 + 866 -279.587802 0.142E-03 0.504161 0.162E-02 0.006596 0.128E-04 83005.7141 + 871 -279.587800 0.141E-03 0.504125 0.161E-02 0.006596 0.127E-04 83010.1761 + 875 -279.587800 0.141E-03 0.504122 0.161E-02 0.006596 0.127E-04 83018.4568 + 879 -279.587808 0.141E-03 0.504191 0.161E-02 0.006597 0.127E-04 83026.4230 + 882 -279.587825 0.141E-03 0.504362 0.161E-02 0.006599 0.127E-04 83030.3541 + 883 -279.587824 0.141E-03 0.504346 0.161E-02 0.006599 0.127E-04 83032.1463 + 887 -279.587822 0.140E-03 0.504319 0.160E-02 0.006599 0.127E-04 83050.2156 + 892 -279.587836 0.140E-03 0.504484 0.160E-02 0.006600 0.126E-04 83055.9488 + 894 -279.587835 0.140E-03 0.504485 0.160E-02 0.006600 0.126E-04 83059.1769 + 896 -279.587838 0.139E-03 0.504534 0.159E-02 0.006600 0.126E-04 83064.2768 + 901 -279.587822 0.139E-03 0.504369 0.159E-02 0.006598 0.126E-04 83076.0882 + 903 -279.587822 0.139E-03 0.504353 0.159E-02 0.006599 0.125E-04 83081.6841 + 909 -279.587822 0.138E-03 0.504357 0.158E-02 0.006598 0.125E-04 83090.0549 + 914 -279.587824 0.138E-03 0.504405 0.157E-02 0.006598 0.124E-04 83094.1196 + 917 -279.587827 0.137E-03 0.504452 0.157E-02 0.006599 0.124E-04 83097.3465 + 919 -279.587820 0.137E-03 0.504369 0.157E-02 0.006598 0.124E-04 83101.8964 + 923 -279.587812 0.137E-03 0.504277 0.157E-02 0.006597 0.124E-04 83112.8693 + 932 -279.587812 0.137E-03 0.504264 0.156E-02 0.006597 0.123E-04 83128.4247 + 935 -279.587807 0.136E-03 0.504219 0.156E-02 0.006597 0.123E-04 83130.0651 + 937 -279.587797 0.136E-03 0.504104 0.156E-02 0.006596 0.123E-04 83136.8511 + 938 -279.587793 0.136E-03 0.504053 0.155E-02 0.006596 0.123E-04 83138.5206 + 939 -279.587793 0.136E-03 0.504058 0.155E-02 0.006596 0.123E-04 83140.9936 + 941 -279.587793 0.136E-03 0.504045 0.155E-02 0.006596 0.122E-04 83149.4448 + 949 -279.587790 0.136E-03 0.503996 0.155E-02 0.006596 0.122E-04 83159.8219 + 955 -279.587789 0.135E-03 0.503990 0.154E-02 0.006595 0.122E-04 83172.0705 + 956 -279.587784 0.135E-03 0.503940 0.154E-02 0.006595 0.122E-04 83178.0210 + 961 -279.587790 0.135E-03 0.504013 0.154E-02 0.006596 0.122E-04 83182.2765 + 962 -279.587792 0.135E-03 0.504039 0.154E-02 0.006596 0.122E-04 83184.8874 + 964 -279.587787 0.135E-03 0.503976 0.154E-02 0.006595 0.122E-04 83187.2971 + 965 -279.587784 0.135E-03 0.503934 0.154E-02 0.006595 0.121E-04 83188.8317 + 966 -279.587782 0.135E-03 0.503906 0.154E-02 0.006595 0.121E-04 83192.9333 + 967 -279.587780 0.134E-03 0.503887 0.154E-02 0.006595 0.121E-04 83195.6046 + 974 -279.587757 0.133E-03 0.503619 0.151E-02 0.006593 0.120E-04 83205.2788 + 982 -279.587754 0.132E-03 0.503596 0.151E-02 0.006592 0.119E-04 83216.7781 + 984 -279.587756 0.132E-03 0.503612 0.150E-02 0.006593 0.119E-04 83219.2889 + 985 -279.587757 0.131E-03 0.503625 0.150E-02 0.006593 0.119E-04 83223.9753 + 987 -279.587761 0.131E-03 0.503648 0.150E-02 0.006593 0.119E-04 83229.0000 + 988 -279.587766 0.131E-03 0.503692 0.150E-02 0.006594 0.119E-04 83237.9218 + 998 -279.587768 0.130E-03 0.503691 0.149E-02 0.006594 0.118E-04 83241.0271 + 1004 -279.587764 0.130E-03 0.503624 0.148E-02 0.006594 0.118E-04 83250.8093 + 1012 -279.587760 0.130E-03 0.503569 0.148E-02 0.006594 0.117E-04 83253.6117 + 1013 -279.587758 0.129E-03 0.503562 0.148E-02 0.006594 0.117E-04 83260.4773 + 1016 -279.587750 0.129E-03 0.503473 0.147E-02 0.006593 0.117E-04 83265.9070 + 1019 -279.587745 0.129E-03 0.503406 0.147E-02 0.006592 0.117E-04 83268.8057 + 1021 -279.587760 0.129E-03 0.503592 0.147E-02 0.006594 0.117E-04 83273.1702 + 1024 -279.587758 0.129E-03 0.503578 0.147E-02 0.006593 0.116E-04 83280.3247 + 1025 -279.587758 0.129E-03 0.503573 0.147E-02 0.006593 0.116E-04 83282.5858 + 1028 -279.587755 0.128E-03 0.503525 0.146E-02 0.006593 0.116E-04 83288.7276 + 1039 -279.587759 0.128E-03 0.503589 0.146E-02 0.006594 0.116E-04 83295.1586 + 1047 -279.587765 0.127E-03 0.503648 0.145E-02 0.006594 0.115E-04 83307.3170 + 1048 -279.587761 0.127E-03 0.503614 0.145E-02 0.006594 0.115E-04 83309.3940 + 1050 -279.587753 0.127E-03 0.503523 0.145E-02 0.006593 0.115E-04 83310.6150 + 1053 -279.587758 0.127E-03 0.503582 0.145E-02 0.006593 0.115E-04 83317.1260 + 1057 -279.587744 0.127E-03 0.503438 0.145E-02 0.006592 0.115E-04 83319.3394 + 1063 -279.587741 0.126E-03 0.503412 0.144E-02 0.006592 0.114E-04 83327.4340 + 1065 -279.587741 0.126E-03 0.503421 0.144E-02 0.006592 0.114E-04 83328.6831 + 1067 -279.587741 0.126E-03 0.503418 0.144E-02 0.006592 0.114E-04 83337.1463 + 1073 -279.587734 0.125E-03 0.503330 0.143E-02 0.006591 0.113E-04 83345.1820 + 1079 -279.587737 0.125E-03 0.503369 0.142E-02 0.006591 0.113E-04 83352.9993 + 1080 -279.587738 0.125E-03 0.503376 0.142E-02 0.006591 0.113E-04 83355.0121 + 1081 -279.587734 0.125E-03 0.503330 0.142E-02 0.006591 0.113E-04 83357.1195 + 1088 -279.587729 0.124E-03 0.503247 0.142E-02 0.006591 0.113E-04 83367.2120 + 1095 -279.587732 0.124E-03 0.503275 0.141E-02 0.006591 0.112E-04 83377.2509 + 1100 -279.587732 0.123E-03 0.503279 0.141E-02 0.006591 0.112E-04 83382.8734 + 1108 -279.587725 0.123E-03 0.503180 0.140E-02 0.006591 0.111E-04 83391.0548 + 1115 -279.587730 0.122E-03 0.503236 0.139E-02 0.006591 0.111E-04 83401.8430 + 1119 -279.587737 0.122E-03 0.503300 0.139E-02 0.006592 0.111E-04 83403.1477 + 1123 -279.587733 0.122E-03 0.503260 0.139E-02 0.006591 0.110E-04 83411.0981 + 1127 -279.587734 0.122E-03 0.503257 0.139E-02 0.006592 0.110E-04 83422.7276 + 1132 -279.587732 0.121E-03 0.503235 0.138E-02 0.006592 0.110E-04 83426.5184 + 1138 -279.587736 0.121E-03 0.503293 0.138E-02 0.006592 0.109E-04 83428.9636 + 1145 -279.587734 0.120E-03 0.503252 0.137E-02 0.006592 0.109E-04 83436.1966 + 1149 -279.587739 0.120E-03 0.503298 0.137E-02 0.006592 0.109E-04 83443.6526 + 1151 -279.587738 0.120E-03 0.503280 0.137E-02 0.006592 0.108E-04 83448.5381 + 1159 -279.587732 0.119E-03 0.503200 0.136E-02 0.006592 0.108E-04 83463.3004 + 1166 -279.587748 0.119E-03 0.503372 0.135E-02 0.006593 0.107E-04 83466.5302 + 1167 -279.587744 0.119E-03 0.503327 0.135E-02 0.006593 0.107E-04 83467.7833 + 1171 -279.587747 0.118E-03 0.503355 0.135E-02 0.006593 0.107E-04 83474.1608 + 1179 -279.587756 0.118E-03 0.503431 0.134E-02 0.006594 0.106E-04 83482.2010 + 1186 -279.587764 0.117E-03 0.503515 0.134E-02 0.006595 0.106E-04 83489.1953 + 1189 -279.587768 0.117E-03 0.503568 0.134E-02 0.006595 0.106E-04 83498.8096 + 1193 -279.587757 0.117E-03 0.503447 0.133E-02 0.006594 0.106E-04 83500.7783 + 1199 -279.587745 0.117E-03 0.503323 0.133E-02 0.006593 0.106E-04 83509.9024 + 1201 -279.587744 0.116E-03 0.503319 0.133E-02 0.006593 0.105E-04 83511.5276 + 1203 -279.587735 0.116E-03 0.503229 0.133E-02 0.006592 0.105E-04 83514.3132 + 1206 -279.587730 0.116E-03 0.503176 0.132E-02 0.006592 0.105E-04 83519.5459 + 1215 -279.587731 0.116E-03 0.503200 0.132E-02 0.006592 0.105E-04 83528.2451 + 1220 -279.587723 0.116E-03 0.503120 0.132E-02 0.006591 0.105E-04 83534.5850 + 1225 -279.587716 0.115E-03 0.503025 0.131E-02 0.006590 0.104E-04 83542.8782 + 1228 -279.587703 0.115E-03 0.502885 0.131E-02 0.006589 0.104E-04 83547.2746 + 1238 -279.587707 0.115E-03 0.502921 0.131E-02 0.006589 0.104E-04 83556.5282 + 1239 -279.587709 0.115E-03 0.502948 0.131E-02 0.006590 0.104E-04 83557.6739 + 1241 -279.587711 0.115E-03 0.502974 0.131E-02 0.006590 0.104E-04 83560.3586 + 1245 -279.587715 0.115E-03 0.503001 0.131E-02 0.006590 0.104E-04 83568.8141 + 1254 -279.587725 0.115E-03 0.503100 0.131E-02 0.006591 0.104E-04 83573.9658 + 1259 -279.587723 0.115E-03 0.503076 0.131E-02 0.006591 0.104E-04 83583.8705 + 1267 -279.587724 0.114E-03 0.503096 0.130E-02 0.006591 0.103E-04 83587.9147 + 1269 -279.587723 0.114E-03 0.503091 0.130E-02 0.006591 0.103E-04 83594.2983 + 1270 -279.587721 0.114E-03 0.503060 0.130E-02 0.006591 0.103E-04 83597.6660 + 1277 -279.587707 0.113E-03 0.502905 0.129E-02 0.006590 0.103E-04 83603.7252 + 1286 -279.587711 0.113E-03 0.502928 0.128E-02 0.006590 0.102E-04 83611.9298 + 1287 -279.587716 0.113E-03 0.502996 0.129E-02 0.006590 0.102E-04 83633.4182 + 1319 -279.587740 0.112E-03 0.503308 0.127E-02 0.006592 0.101E-04 83635.7313 + 1324 -279.587740 0.111E-03 0.503316 0.127E-02 0.006592 0.101E-04 83636.8284 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.592495448485617E-003 + ------- + +.. >>>>> [ RES MEM : 14.026142 GB ] [ VIRT MEM : 26.754910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145412.253132 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.626434 GB ] [ VIRT MEM : 25.250870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145412.612775 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9353643614546271 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.53113266 +# PT2 -0.05660694 0.00011106 +# rPT2 -0.05623620 0.00011034 +# +# E+PT2 -279.58773960 0.00011106 +# E+rPT2 -279.58736887 0.00011034 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.630617461844651E-003 + E = -279.531132664566 + Variance = 0.503298915376085 +/- 1.266971856487919E-003 + PT norm = 8.119418358777689E-002 +/- 6.189832879773976E-005 + PT2 = -5.660694040657829E-002 +/- 1.110648806947451E-004 + rPT2 = -5.623620349102360E-002 +/- 1.103374813511404E-004 + E+PT2 = -279.587739604973 +/- 1.110648806947451E-004 + E+rPT2 = -279.587368868057 +/- 1.103374813511404E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.45032584741 + Vee = 305.579943254769 + Vecp = 0.000000000000000E+000 + T = 279.231523513162 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0640 -279.62885491 + -0.0715 -279.63103491 + -0.0796 -279.63011768 + -0.0876 -279.63015802 + -0.0959 -279.63061858 + -0.1063 -279.62947420 + -0.1182 -279.62909867 + =========== =================== + +* Number of unique alpha determinants 1008283 +* Number of unique beta determinants 1008324 + +.. >>>>> [ RES MEM : 12.838772 GB ] [ VIRT MEM : 27.401535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 145654.812455 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.66776971891522 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5311326646 0.003631 0.154E-02 + 1 -279.5437700488 0.003285 0.208E-03 + 2 -279.5441309339 0.003434 0.229E-04 + 3 -279.5441988030 0.003505 0.307E-05 + 4 -279.5442195395 0.003526 0.101E-05 + 5 -279.5442275836 0.003529 0.389E-06 + 6 -279.5442305901 0.003536 0.117E-06 + 7 -279.5442314721 0.003541 0.290E-07 + 8 -279.5442316718 0.003542 0.660E-08 + 9 -279.5442317154 0.003543 0.144E-08 + 10 -279.5442317250 0.003543 0.321E-09 + 11 -279.5442317272 0.003544 0.760E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.656696 GB ] [ VIRT MEM : 55.576283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147972.468398 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.687889 GB ] [ VIRT MEM : 27.216888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147974.542344 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -279.5442317271637 +* S^2 of state 1 0.3543754030227017E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.679710 GB ] [ VIRT MEM : 27.216888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148084.644368 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971471 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.713501 GB ] [ VIRT MEM : 24.330894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148091.628334 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971471 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5442317271637 + +.. >>>>> [ RES MEM : 15.013573 GB ] [ VIRT MEM : 27.819023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148102.034981 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971471 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.013573 GB ] [ VIRT MEM : 27.819023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 148102.479267 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971471 +* pt2_n_tasks_max 870 +* Number of tasks 21669831 +* Number of fragmented tasks 11966 +* Number of threads for PT2 128 +* Memory (Gb) 53.52876640919596 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.595174 0.205E-02 0.471463 0.230E-01 0.005733 0.195E-03 1597.9295 + 4 -279.594188 0.173E-02 0.458484 0.207E-01 0.005663 0.152E-03 1960.1320 + 5 -279.595069 0.161E-02 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-279.593424 0.105E-03 0.448465 0.120E-02 0.005604 0.950E-05 17261.6611 + 1685 -279.593429 0.105E-03 0.448517 0.120E-02 0.005604 0.949E-05 17265.3487 + 1687 -279.593434 0.105E-03 0.448567 0.120E-02 0.005605 0.948E-05 17273.6040 + 1691 -279.593437 0.105E-03 0.448595 0.120E-02 0.005605 0.947E-05 17280.2671 + 1695 -279.593432 0.105E-03 0.448538 0.120E-02 0.005605 0.947E-05 17287.3746 + 1699 -279.593426 0.105E-03 0.448476 0.120E-02 0.005604 0.946E-05 17296.2227 + 1708 -279.593421 0.104E-03 0.448405 0.119E-02 0.005604 0.943E-05 17310.2445 + 1715 -279.593427 0.104E-03 0.448470 0.119E-02 0.005604 0.941E-05 17316.8908 + 1719 -279.593440 0.104E-03 0.448620 0.119E-02 0.005605 0.941E-05 17323.2756 + 1720 -279.593438 0.104E-03 0.448591 0.119E-02 0.005605 0.941E-05 17335.8234 + 1733 -279.593423 0.104E-03 0.448430 0.119E-02 0.005604 0.936E-05 17343.3362 + 1735 -279.593422 0.104E-03 0.448414 0.119E-02 0.005604 0.936E-05 17352.6299 + 1741 -279.593418 0.103E-03 0.448357 0.118E-02 0.005603 0.935E-05 17357.5969 + 1744 -279.593428 0.104E-03 0.448466 0.119E-02 0.005604 0.936E-05 17365.9379 + 1749 -279.593425 0.103E-03 0.448425 0.118E-02 0.005604 0.933E-05 17370.2327 + 1761 -279.593430 0.103E-03 0.448489 0.118E-02 0.005605 0.928E-05 17391.8110 + 1781 -279.593422 0.103E-03 0.448380 0.118E-02 0.005604 0.928E-05 17394.6172 + 1792 -279.593443 0.103E-03 0.448623 0.118E-02 0.005606 0.927E-05 17416.3664 + 1823 -279.593440 0.101E-03 0.448558 0.116E-02 0.005606 0.917E-05 17425.4304 + 1835 -279.593439 0.101E-03 0.448546 0.116E-02 0.005606 0.913E-05 17430.8064 + 1849 -279.593443 0.101E-03 0.448614 0.115E-02 0.005606 0.908E-05 17435.5123 + 1869 -279.593444 0.100E-03 0.448668 0.115E-02 0.005606 0.903E-05 17455.5499 + 1875 -279.593442 0.998E-04 0.448641 0.114E-02 0.005606 0.901E-05 17461.5366 + 1908 -279.593460 0.989E-04 0.448852 0.113E-02 0.005607 0.893E-05 17474.5937 + 1925 -279.593455 0.984E-04 0.448786 0.113E-02 0.005607 0.888E-05 17491.1658 + 1926 -279.593454 0.983E-04 0.448771 0.113E-02 0.005607 0.887E-05 17532.7519 + 2042 -279.593417 0.949E-04 0.448348 0.109E-02 0.005603 0.857E-05 17535.8092 + 2043 -279.593423 0.951E-04 0.448410 0.109E-02 0.005604 0.858E-05 17537.7097 + 2048 -279.593421 0.952E-04 0.448382 0.109E-02 0.005604 0.859E-05 17540.0722 + 2058 -279.593431 0.950E-04 0.448499 0.109E-02 0.005605 0.858E-05 17541.5190 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.604298660880187E-003 + ------- + +.. >>>>> [ RES MEM : 20.418194 GB ] [ VIRT MEM : 34.304550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165724.982440 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971471 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.418194 GB ] [ VIRT MEM : 34.304550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165725.455007 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971471 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9441403023878876 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.54423173 +# PT2 -0.04919813 0.00009483 +# rPT2 -0.04892395 0.00009430 +# +# E+PT2 -279.59342986 0.00009483 +# E+rPT2 -279.59315568 0.00009430 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.543754030227017E-003 + E = -279.544231727164 + Variance = 0.448505008019515 +/- 1.086106642276037E-003 + PT norm = 7.486186386191696E-002 +/- 5.718128741906588E-005 + PT2 = -4.919813451429249E-002 +/- 9.483338401637461E-005 + rPT2 = -4.892395008633865E-002 +/- 9.430487135214133E-005 + E+PT2 = -279.593429861678 +/- 9.483338401637461E-005 + E+rPT2 = -279.593155677250 +/- 9.430487135214133E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.47360101818 + Vee = 305.559101158033 + Vecp = 0.000000000000000E+000 + T = 279.262541718063 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0562 -279.63187337 + -0.0640 -279.63043862 + -0.0715 -279.63110388 + -0.0796 -279.63051181 + -0.0876 -279.63044343 + -0.0959 -279.63070817 + -0.1063 -279.62984806 + =========== =================== + +* Number of unique alpha determinants 1752707 +* Number of unique beta determinants 1752220 + +.. >>>>> [ RES MEM : 24.459648 GB ] [ VIRT MEM : 41.517086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166871.224159 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.94998697936535 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5442317272 0.003544 0.142E-02 + 1 -279.5560634795 0.003060 0.197E-03 + 2 -279.5564205707 0.003193 0.241E-04 + 3 -279.5564885223 0.003250 0.320E-05 + 4 -279.5565096772 0.003263 0.104E-05 + 5 -279.5565180380 0.003260 0.439E-06 + 6 -279.5565216042 0.003264 0.156E-06 + 7 -279.5565228391 0.003268 0.439E-07 + 8 -279.5565231488 0.003270 0.105E-07 + 9 -279.5565232187 0.003271 0.234E-08 + 10 -279.5565232345 0.003272 0.545E-09 + 11 -279.5565232383 0.003272 0.138E-09 + 12 -279.5565232393 0.003272 0.363E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 71.975197 GB ] [ VIRT MEM : 97.892101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176889.556411 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.162640 GB ] [ VIRT MEM : 41.173332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176893.855073 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -279.5565232392672 +* S^2 of state 1 0.3272314699090319E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 24.154903 GB ] [ VIRT MEM : 41.173332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177125.413627 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942845 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.974148 GB ] [ VIRT MEM : 35.437794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177139.768114 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942845 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5565232392672 + +.. >>>>> [ RES MEM : 28.318874 GB ] [ VIRT MEM : 42.172176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177163.571514 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942845 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.318874 GB ] [ VIRT MEM : 42.172176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177164.534837 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942845 +* pt2_n_tasks_max 870 +* Number of tasks 42634546 +* Number of fragmented tasks 12419 +* Number of threads for PT2 128 +* Memory (Gb) 55.81548011731356 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.594493 0.323E-02 0.352798 0.445E-01 0.004268 0.226E-03 2993.5917 + 4 -279.595776 0.258E-02 0.366293 0.333E-01 0.004385 0.198E-03 3696.0010 + 5 -279.596373 0.206E-02 0.369990 0.255E-01 0.004469 0.175E-03 4282.9436 + 6 -279.597210 0.188E-02 0.379774 0.230E-01 0.004543 0.161E-03 4935.3635 + 7 -279.597214 0.157E-02 0.379313 0.192E-01 0.004547 0.135E-03 5404.4583 + 8 -279.597890 0.152E-02 0.387460 0.186E-01 0.004605 0.131E-03 5984.4940 + 9 -279.598112 0.136E-02 0.388030 0.163E-01 0.004644 0.122E-03 6547.9792 + 10 -279.599337 0.175E-02 0.400991 0.198E-01 0.004761 0.163E-03 6624.1266 + 11 -279.599223 0.158E-02 0.399620 0.179E-01 0.004751 0.147E-03 6745.3760 + 12 -279.599206 0.144E-02 0.399245 0.163E-01 0.004753 0.134E-03 7090.1504 + 13 -279.598805 0.139E-02 0.394540 0.157E-01 0.004718 0.128E-03 7195.8722 + 14 -279.598622 0.130E-02 0.393030 0.146E-01 0.004695 0.121E-03 7517.4957 + 15 -279.599026 0.127E-02 0.398278 0.146E-01 0.004726 0.116E-03 7825.1698 + 16 -279.599336 0.123E-02 0.401220 0.140E-01 0.004759 0.114E-03 7829.3930 + 17 -279.599799 0.125E-02 0.406831 0.143E-01 0.004798 0.114E-03 7938.8417 + 18 -279.599962 0.119E-02 0.409636 0.138E-01 0.004805 0.108E-03 8152.8868 + 19 -279.600178 0.114E-02 0.412530 0.133E-01 0.004820 0.103E-03 8534.3720 + 20 -279.599813 0.114E-02 0.408467 0.133E-01 0.004786 0.103E-03 8952.3090 + 21 -279.599749 0.109E-02 0.407889 0.126E-01 0.004779 0.985E-04 8997.2110 + 22 -279.599608 0.105E-02 0.406317 0.122E-01 0.004766 0.948E-04 9151.4107 + 23 -279.599445 0.101E-02 0.404249 0.118E-01 0.004753 0.915E-04 9269.4566 + 24 -279.599450 0.971E-03 0.403928 0.113E-01 0.004756 0.876E-04 9484.2256 + 25 -279.599498 0.932E-03 0.404725 0.109E-01 0.004758 0.840E-04 9542.3517 + 26 -279.599181 0.949E-03 0.401330 0.110E-01 0.004727 0.859E-04 9628.2196 + 27 -279.599360 0.930E-03 0.402971 0.107E-01 0.004746 0.847E-04 9964.4747 + 28 -279.599226 0.906E-03 0.401216 0.104E-01 0.004736 0.822E-04 10273.7577 + 29 -279.599260 0.874E-03 0.401426 0.101E-01 0.004740 0.794E-04 10599.5700 + 30 -279.599053 0.870E-03 0.398771 0.101E-01 0.004724 0.784E-04 10899.2579 + 31 -279.598985 0.844E-03 0.398514 0.976E-02 0.004714 0.765E-04 10976.5214 + 32 -279.598943 0.819E-03 0.398048 0.947E-02 0.004710 0.740E-04 11250.7064 + 33 -279.598754 0.816E-03 0.395898 0.943E-02 0.004693 0.737E-04 11353.0212 + 34 -279.598668 0.796E-03 0.395261 0.916E-02 0.004683 0.722E-04 11657.4653 + 35 -279.598732 0.775E-03 0.396099 0.894E-02 0.004687 0.703E-04 11759.0386 + 36 -279.598821 0.758E-03 0.397048 0.873E-02 0.004695 0.686E-04 11855.0444 + 37 -279.598892 0.740E-03 0.397914 0.853E-02 0.004701 0.670E-04 11964.1794 + 38 -279.598901 0.721E-03 0.397919 0.830E-02 0.004703 0.652E-04 12010.7222 + 39 -279.598915 0.702E-03 0.398034 0.809E-02 0.004704 0.635E-04 12081.3320 + 40 -279.598972 0.686E-03 0.398526 0.790E-02 0.004711 0.623E-04 12166.7468 + 41 -279.598821 0.685E-03 0.396821 0.787E-02 0.004697 0.621E-04 12406.1584 + 42 -279.598828 0.668E-03 0.396942 0.768E-02 0.004698 0.606E-04 12667.3170 + 43 -279.598844 0.652E-03 0.397170 0.750E-02 0.004700 0.592E-04 12914.1677 + 44 -279.598736 0.646E-03 0.395845 0.745E-02 0.004691 0.585E-04 12945.4073 + 45 -279.598674 0.635E-03 0.395113 0.731E-02 0.004686 0.574E-04 13076.8033 + 46 -279.598635 0.621E-03 0.394691 0.716E-02 0.004682 0.562E-04 13090.6251 + 47 -279.598802 0.630E-03 0.397074 0.740E-02 0.004693 0.561E-04 13338.7921 + 48 -279.598956 0.636E-03 0.398800 0.745E-02 0.004707 0.565E-04 13410.2850 + 49 -279.598896 0.625E-03 0.398005 0.734E-02 0.004703 0.555E-04 13494.6380 + 50 -279.598836 0.616E-03 0.397303 0.722E-02 0.004697 0.546E-04 13651.6324 + 51 -279.598868 0.604E-03 0.397671 0.709E-02 0.004700 0.536E-04 13730.9220 + 52 -279.598916 0.594E-03 0.398239 0.697E-02 0.004704 0.527E-04 13830.0949 + 53 -279.598869 0.585E-03 0.397674 0.686E-02 0.004700 0.518E-04 13915.3202 + 54 -279.598773 0.582E-03 0.396481 0.684E-02 0.004693 0.514E-04 14015.2821 + 55 -279.598741 0.572E-03 0.396049 0.673E-02 0.004690 0.505E-04 14060.1826 + 56 -279.598629 0.573E-03 0.394804 0.673E-02 0.004680 0.507E-04 14141.4521 + 58 -279.598654 0.554E-03 0.394993 0.650E-02 0.004683 0.490E-04 14265.4030 + 59 -279.598656 0.544E-03 0.394963 0.639E-02 0.004684 0.481E-04 14277.4128 + 60 -279.598883 0.581E-03 0.397469 0.676E-02 0.004705 0.517E-04 14321.3887 + 61 -279.598880 0.572E-03 0.397473 0.665E-02 0.004704 0.508E-04 14405.4040 + 62 -279.599023 0.580E-03 0.399172 0.676E-02 0.004716 0.515E-04 14454.5335 + 63 -279.598959 0.575E-03 0.398532 0.668E-02 0.004710 0.511E-04 14489.4616 + 64 -279.599005 0.567E-03 0.399109 0.660E-02 0.004713 0.504E-04 14497.6904 + 65 -279.598977 0.559E-03 0.398848 0.651E-02 0.004711 0.497E-04 14580.8918 + 67 -279.599043 0.555E-03 0.399324 0.642E-02 0.004719 0.497E-04 14628.2568 + 68 -279.599202 0.570E-03 0.401020 0.655E-02 0.004734 0.514E-04 14663.7951 + 69 -279.599301 0.570E-03 0.402330 0.659E-02 0.004742 0.512E-04 14762.5578 + 71 -279.599194 0.562E-03 0.401125 0.649E-02 0.004732 0.504E-04 14835.0867 + 73 -279.599172 0.548E-03 0.400788 0.633E-02 0.004730 0.492E-04 14849.9032 + 74 -279.599059 0.552E-03 0.399516 0.637E-02 0.004720 0.496E-04 14969.3788 + 75 -279.598985 0.550E-03 0.398542 0.636E-02 0.004715 0.492E-04 15004.5408 + 76 -279.598933 0.545E-03 0.397847 0.631E-02 0.004711 0.487E-04 15074.4676 + 77 -279.598988 0.541E-03 0.398323 0.625E-02 0.004717 0.484E-04 15140.4589 + 78 -279.598935 0.536E-03 0.397713 0.620E-02 0.004713 0.480E-04 15178.0891 + 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-279.598829 0.850E-04 0.397374 0.978E-03 0.004695 0.764E-05 35732.3768 + 2920 -279.598829 0.849E-04 0.397369 0.977E-03 0.004695 0.764E-05 35749.9469 + 2945 -279.598830 0.848E-04 0.397380 0.975E-03 0.004695 0.763E-05 35751.2083 + 2972 -279.598824 0.846E-04 0.397306 0.972E-03 0.004695 0.761E-05 35782.6436 + 2973 -279.598824 0.846E-04 0.397313 0.972E-03 0.004695 0.761E-05 35868.9281 + 3103 -279.598789 0.826E-04 0.396896 0.949E-03 0.004692 0.744E-05 35875.7845 + 3109 -279.598788 0.826E-04 0.396888 0.949E-03 0.004692 0.744E-05 35878.9915 + 3113 -279.598790 0.825E-04 0.396912 0.948E-03 0.004692 0.743E-05 35880.6737 + 3118 -279.598788 0.824E-04 0.396888 0.947E-03 0.004692 0.742E-05 35882.1661 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.691974867356341E-003 + ------- + +.. >>>>> [ RES MEM : 31.938370 GB ] [ VIRT MEM : 48.143757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213202.169381 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942845 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.938370 GB ] [ VIRT MEM : 48.143757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213203.088229 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942845 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9522615727899751 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.55652324 +# PT2 -0.04226805 0.00008234 +# rPT2 -0.04207066 0.00008196 +# +# E+PT2 -279.59879129 0.00008234 +# E+rPT2 -279.59859390 0.00008196 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 3.272314699090319E-003 + E = -279.556523239267 + Variance = 0.396930983493601 +/- 9.461292829744013E-004 + PT norm = 6.849799170308821E-002 +/- 5.412484367741170E-005 + PT2 = -4.226805336814216E-002 +/- 8.233976459041430E-005 + rPT2 = -4.207065889395858E-002 +/- 8.195523269834532E-005 + E+PT2 = -279.598791292635 +/- 8.233976459041430E-005 + E+rPT2 = -279.598593898161 +/- 8.195523269834532E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.49219866103 + Vee = 305.537674655314 + Vecp = 0.000000000000000E+000 + T = 279.290274351532 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0489 -279.63197779 + -0.0562 -279.63192836 + -0.0640 -279.63109113 + -0.0715 -279.63132307 + -0.0796 -279.63087189 + -0.0876 -279.63075014 + -0.0959 -279.63088932 + =========== =================== + +* Number of unique alpha determinants 3092313 +* Number of unique beta determinants 3092112 + +.. >>>>> [ RES MEM : 46.697430 GB ] [ VIRT MEM : 68.110119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 217864.492350 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.7314905002713 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5565232391 0.003272 0.126E-02 + 1 -279.5672779393 0.002714 0.158E-03 + 2 -279.5676171034 0.002827 0.218E-04 diff --git a/output/triazine.nofci.out b/output/triazine.nofci.out new file mode 100644 index 0000000..3510865 --- /dev/null +++ b/output/triazine.nofci.out @@ -0,0 +1,5721 @@ +Master : irene4768 +Slaves : irene4795,irene4769,irene4794,irene4788,irene4774,irene4787,irene4777,irene4783,irene4776 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform triazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 12/05/2021 09:55:12 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : triazine + + +Task server running : tcp://10.131.5.49:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.021565 s ] <<<<< .. + +* mo_num 99 + MO map initialized: 12253725 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016281 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039322 s ] [ CPU TIME: 0.688300 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078445 s ] [ CPU TIME: 5.658481 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082763 s ] [ CPU TIME: 6.207756 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088383 s ] [ CPU TIME: 6.922132 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112294 s ] [ CPU TIME: 9.954213 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116150 s ] [ CPU TIME: 10.444398 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120143 s ] [ CPU TIME: 10.951842 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016850 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131833 s ] [ CPU TIME: 12.393231 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136174 s ] [ CPU TIME: 12.919013 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141485 s ] [ CPU TIME: 13.537976 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142753 s ] [ CPU TIME: 13.699583 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017094 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.146132 s ] [ CPU TIME: 14.121210 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019569 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.209708 s ] [ CPU TIME: 18.187908 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019569 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.212611 s ] [ CPU TIME: 18.520196 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216855 s ] [ CPU TIME: 19.063368 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.233077 s ] [ CPU TIME: 21.124321 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237297 s ] [ CPU TIME: 21.661260 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0808 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8083149 + cpu time : 307.905829000000 s + wall time : 2.79506516456604 s ( x 110.160518940103 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.141464 GB ] [ VIRT MEM : 8.921726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.885110 s ] [ CPU TIME: 314.874562 s ] <<<<< .. + + Read mo_coef + Buffers : 34.05917 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.887943 GB ] [ VIRT MEM : 11.714157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.956607 s ] [ CPU TIME: 321.350875 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.902546 GB ] [ VIRT MEM : 11.714157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.957447 s ] [ CPU TIME: 321.466519 s ] <<<<< .. + + 80.00000 % in 2.65718889236450 s 96.0548782348633 MB + Molecular integrals provided: + Size of MO map 98.5288810729980 MB + Number of MO integrals: 6410921 + cpu time : 310.136614000000 s + wall time : 3.12535905838013 s ( x 99.2323148178513 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.378281 GB ] [ VIRT MEM : 9.243359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.109393 s ] [ CPU TIME: 637.729999 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.378281 GB ] [ VIRT MEM : 9.243359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.153454 s ] [ CPU TIME: 643.326283 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.378281 GB ] [ VIRT MEM : 9.243359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.159255 s ] [ CPU TIME: 644.063856 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.378281 GB ] [ VIRT MEM : 9.243359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.208015 s ] [ CPU TIME: 648.821026 s ] <<<<< .. + +* Dimension of the psi arrays 100000 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.381344 GB ] [ VIRT MEM : 9.246346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.211826 s ] [ CPU TIME: 648.823666 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.382088 GB ] [ VIRT MEM : 9.250256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.214471 s ] [ CPU TIME: 648.824396 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.382088 GB ] [ VIRT MEM : 9.250256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.215892 s ] [ CPU TIME: 648.824624 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.238625 GB ] [ VIRT MEM : 11.374104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.409742 s ] [ CPU TIME: 673.606496 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.238625 GB ] [ VIRT MEM : 11.374104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.410454 s ] [ CPU TIME: 673.701496 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.238625 GB ] [ VIRT MEM : 11.374104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.430266 s ] [ CPU TIME: 675.863577 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.243191 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.465105 s ] [ CPU TIME: 680.290045 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.243191 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.584376 s ] [ CPU TIME: 695.496371 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.243191 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.585568 s ] [ CPU TIME: 695.646847 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.243790 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.646847 s ] [ CPU TIME: 703.491517 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.243790 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.647858 s ] [ CPU TIME: 703.620804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.243790 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.648112 s ] [ CPU TIME: 703.654313 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077264149157 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.243790 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.648843 s ] [ CPU TIME: 703.746013 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249409 GB ] [ VIRT MEM : 11.437199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.825159 s ] [ CPU TIME: 726.142692 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.437332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.703234 s ] [ CPU TIME: 773.621327 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.704257 s ] [ CPU TIME: 773.751638 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.705570 s ] [ CPU TIME: 773.917212 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.706384 s ] [ CPU TIME: 774.022799 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.708562 s ] [ CPU TIME: 774.298111 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.709469 s ] [ CPU TIME: 774.415264 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.716212 s ] [ CPU TIME: 775.271612 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.716928 s ] [ CPU TIME: 775.363124 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.717689 s ] [ CPU TIME: 775.459706 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.721207 s ] [ CPU TIME: 775.907435 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.296661 GB ] [ VIRT MEM : 11.510700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.735445 s ] [ CPU TIME: 777.616325 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.296913 GB ] [ VIRT MEM : 11.510700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.735955 s ] [ CPU TIME: 777.681940 s ] <<<<< .. + +* Energy of state 1 -278.7138523894473 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.297031 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.895207 s ] [ CPU TIME: 855.203750 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.297031 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.991264 s ] [ CPU TIME: 867.404144 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.297031 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.992096 s ] [ CPU TIME: 867.510296 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.297031 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.992938 s ] [ CPU TIME: 867.617727 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.297760 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.993525 s ] [ CPU TIME: 867.692865 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.297981 GB ] [ VIRT MEM : 11.513977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.994661 s ] [ CPU TIME: 867.837573 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7138523894473 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 93 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.300716 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.125145 s ] [ CPU TIME: 882.492254 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301178 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.331455 s ] [ CPU TIME: 893.205334 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301178 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.332115 s ] [ CPU TIME: 893.205585 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301178 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.332975 s ] [ CPU TIME: 893.205816 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301178 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.333715 s ] [ CPU TIME: 893.206036 s ] <<<<< .. + + Overlap of perturbed states: + 0.557463947851577 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4737454584698536E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.71385239 +# PT2 -1.14519546 0.00000000 +# rPT2 -0.73529501 0.00000000 +# +# E+PT2 -279.85904785 0.00000000 +# E+rPT2 -279.44914740 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.713852389447 + Variance = 2.93581937426407 +/- 0.000000000000000E+000 + PT norm = 0.746635083458832 +/- 0.000000000000000E+000 + PT2 = -1.14519546308584 +/- 0.000000000000000E+000 + rPT2 = -0.735295006131964 +/- 0.000000000000000E+000 + E+PT2 = -279.859047852533 +/- 0.000000000000000E+000 + E+rPT2 = -279.449147395579 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301498 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.641611 s ] [ CPU TIME: 893.515659 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.18408306770 + Vee = 306.809372220523 + Vecp = 0.000000000000000E+000 + T = 278.553132042817 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.318501 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.648514 s ] [ CPU TIME: 972.251082 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.318504 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.799878 s ] [ CPU TIME: 989.809614 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. +Starting slaves + +.. >>>>> [ RES MEM : 1.318733 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.000352 s ] [ CPU TIME: 1015.264971 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.318733 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.527493 s ] [ CPU TIME: 1094.040178 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.320553 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.531575 s ] [ CPU TIME: 1094.559223 s ] <<<<< .. + +* Energy of state 1 -278.7441159391292 +* S^2 of state 1 0.2423306175445619E-01 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.320751 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.750561 s ] [ CPU TIME: 1195.281578 s ] <<<<< .. + +* Number of generators 5 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 4 +* Number of unique alpha determinants 4 + +.. >>>>> [ RES MEM : 1.320751 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.750984 s ] [ CPU TIME: 1195.338466 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7441159391292 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.466723931557281 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3556667345119720E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.74411594 +# PT2 -1.06575207 0.00000000 +# rPT2 -0.72662077 0.00000000 +# +# E+PT2 -279.80986801 0.00000000 +# E+rPT2 -279.47073671 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 2.423306175445619E-002 + E = -278.744115939129 + Variance = 2.87825485750342 +/- 0.000000000000000E+000 + PT norm = 0.683171963386438 +/- 0.000000000000000E+000 + PT2 = -1.06575207398336 +/- 0.000000000000000E+000 + rPT2 = -0.726620770993905 +/- 0.000000000000000E+000 + E+PT2 = -279.809868013113 +/- 0.000000000000000E+000 + E+rPT2 = -279.470736710123 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.24503070189 + Vee = 306.785853928956 + Vecp = 0.000000000000000E+000 + T = 278.607334418892 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7353 -281.27922404 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.329315 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.180504 s ] [ CPU TIME: 1274.022088 s ] <<<<< .. + +* Energy of state 1 -278.7631156420534 +* S^2 of state 1 0.4150898882700246E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.331478 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.469877 s ] [ CPU TIME: 1426.608681 s ] <<<<< .. + +* Number of generators 10 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 9 +* Number of unique alpha determinants 9 + +.. >>>>> [ RES MEM : 1.332005 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.470654 s ] [ CPU TIME: 1426.707548 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7631156420534 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.424506956126181 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6037288242748359E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.76311564 +# PT2 -1.01533213 0.00000000 +# rPT2 -0.71276039 0.00000000 +# +# E+PT2 -279.77844777 0.00000000 +# E+rPT2 -279.47587603 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.150898882700246E-002 + E = -278.763115642053 + Variance = 2.82824386073026 +/- 0.000000000000000E+000 + PT norm = 0.651541983394916 +/- 0.000000000000000E+000 + PT2 = -1.01533212866356 +/- 0.000000000000000E+000 + rPT2 = -0.712760386530275 +/- 0.000000000000000E+000 + E+PT2 = -279.778447770717 +/- 0.000000000000000E+000 + E+rPT2 = -279.475876028584 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.30404212426 + Vee = 306.773225427440 + Vecp = 0.000000000000000E+000 + T = 278.659974639848 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7266 -279.74016182 + -0.7353 -280.27025184 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.342140 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.749423 s ] [ CPU TIME: 1575.606343 s ] <<<<< .. + +* Energy of state 1 -278.7817113701016 +* S^2 of state 1 0.2504994300212105E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.342159 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.663728 s ] [ CPU TIME: 1720.614330 s ] <<<<< .. + +* Number of generators 20 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 11 +* Number of unique alpha determinants 11 + +.. >>>>> [ RES MEM : 1.342159 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.664931 s ] [ CPU TIME: 1720.722313 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7817113701016 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.387369605301783 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8400913784084407E-01 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.78171137 +# PT2 -0.97406639 0.00000000 +# rPT2 -0.70209582 0.00000000 +# +# E+PT2 -279.75577776 0.00000000 +# E+rPT2 -279.48380719 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.504994300212105E-002 + E = -278.781711370102 + Variance = 2.78777967466012 +/- 0.000000000000000E+000 + PT norm = 0.622390235545018 +/- 0.000000000000000E+000 + PT2 = -0.974066393815863 +/- 0.000000000000000E+000 + rPT2 = -0.702095815054261 +/- 0.000000000000000E+000 + E+PT2 = -279.755777763917 +/- 0.000000000000000E+000 + E+rPT2 = -279.483807185156 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.33682065987 + Vee = 306.758025854558 + Vecp = 0.000000000000000E+000 + T = 278.689357020294 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7128 -280.00595023 + -0.7266 -279.85158621 + -0.7353 -280.14028364 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.342751 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.433708 s ] [ CPU TIME: 1888.923823 s ] <<<<< .. + +* Energy of state 1 -278.7984006613040 +* S^2 of state 1 0.1418408301236065E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.342838 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.700474 s ] [ CPU TIME: 1977.960673 s ] <<<<< .. + +* Number of generators 40 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 21 +* Number of unique alpha determinants 21 + +.. >>>>> [ RES MEM : 1.342838 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.701401 s ] [ CPU TIME: 1978.081635 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7984006613040 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.364593665474306 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1051973355394029 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.79840066 +# PT2 -0.94112307 0.00000000 +# rPT2 -0.68967276 0.00000000 +# +# E+PT2 -279.73952374 0.00000000 +# E+rPT2 -279.48807342 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.418408301236065E-002 + E = -278.798400661304 + Variance = 2.74639386933691 +/- 0.000000000000000E+000 + PT norm = 0.603815920189511 +/- 0.000000000000000E+000 + PT2 = -0.941123074601327 +/- 0.000000000000000E+000 + rPT2 = -0.689672756376318 +/- 0.000000000000000E+000 + E+PT2 = -279.739523735905 +/- 0.000000000000000E+000 + E+rPT2 = -279.488073417680 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.36043089211 + Vee = 306.742780859971 + Vecp = 0.000000000000000E+000 + T = 278.711522955916 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7021 -279.72491560 + -0.7128 -279.84966195 + -0.7266 -279.82672856 + -0.7353 -280.02152110 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.344585 GB ] [ VIRT MEM : 11.724903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.427919 s ] [ CPU TIME: 2088.560455 s ] <<<<< .. + +* Energy of state 1 -278.8177522543675 +* S^2 of state 1 0.2582835182979337E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.344589 GB ] [ VIRT MEM : 11.724903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.934086 s ] [ CPU TIME: 2188.080854 s ] <<<<< .. + +* Number of generators 80 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 35 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.344589 GB ] [ VIRT MEM : 11.724903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.934586 s ] [ CPU TIME: 2188.143430 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8177522543675 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.342982623402432 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1296537157739017 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.81775225 +# PT2 -0.90542681 0.00000000 +# rPT2 -0.67419101 0.00000000 +# +# E+PT2 -279.72317906 0.00000000 +# E+rPT2 -279.49194326 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.582835182979337E-002 + E = -278.817752254368 + Variance = 2.69359741760132 +/- 0.000000000000000E+000 + PT norm = 0.585647183381285 +/- 0.000000000000000E+000 + PT2 = -0.905426806380964 +/- 0.000000000000000E+000 + rPT2 = -0.674191006349043 +/- 0.000000000000000E+000 + E+PT2 = -279.723179060748 +/- 0.000000000000000E+000 + E+rPT2 = -279.491943260717 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.37913270654 + Vee = 306.723100736497 + Vecp = 0.000000000000000E+000 + T = 278.730553300756 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6897 -279.66046512 + -0.7021 -279.68757178 + -0.7128 -279.76343050 + -0.7266 -279.77823184 + -0.7353 -279.91739997 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.348286 GB ] [ VIRT MEM : 11.902790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.025805 s ] [ CPU TIME: 2311.587208 s ] <<<<< .. + +* Energy of state 1 -278.8451858474272 +* S^2 of state 1 0.3437430372183138E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.348537 GB ] [ VIRT MEM : 11.902790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.374397 s ] [ CPU TIME: 2478.606236 s ] <<<<< .. + +* Number of generators 160 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 49 +* Number of unique alpha determinants 49 + +.. >>>>> [ RES MEM : 1.348614 GB ] [ VIRT MEM : 11.902790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.375540 s ] [ CPU TIME: 2478.704841 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8451858474272 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.310945025378582 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1638207396972732 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.84518585 +# PT2 -0.85560166 0.00000000 +# rPT2 -0.65266021 0.00000000 +# +# E+PT2 -279.70078751 0.00000000 +# E+rPT2 -279.49784606 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.437430372183138E-002 + E = -278.845185847427 + Variance = 2.62533379393946 +/- 0.000000000000000E+000 + PT norm = 0.557624448332910 +/- 0.000000000000000E+000 + PT2 = -0.855601657650811 +/- 0.000000000000000E+000 + rPT2 = -0.652660211593332 +/- 0.000000000000000E+000 + E+PT2 = -279.700787505078 +/- 0.000000000000000E+000 + E+rPT2 = -279.497846059021 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.39923081358 + Vee = 306.694443736437 + Vecp = 0.000000000000000E+000 + T = 278.751874814797 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6742 -279.67677682 + -0.6897 -279.67052651 + -0.7021 -279.68031531 + -0.7128 -279.72220771 + -0.7266 -279.74098923 + -0.7353 -279.83659360 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.357441 GB ] [ VIRT MEM : 12.116257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.368178 s ] [ CPU TIME: 2719.787084 s ] <<<<< .. + +* Energy of state 1 -278.8796866445418 +* S^2 of state 1 0.2973248137413845E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.357681 GB ] [ VIRT MEM : 12.116257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.656691 s ] [ CPU TIME: 2878.155229 s ] <<<<< .. + +* Number of generators 320 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 104 +* Number of unique alpha determinants 105 + +.. >>>>> [ RES MEM : 1.357681 GB ] [ VIRT MEM : 12.116257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.658087 s ] [ CPU TIME: 2878.292010 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8796866445418 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.279929297555287 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2059223920473655 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.87968664 +# PT2 -0.80138978 0.00000000 +# rPT2 -0.62612035 0.00000000 +# +# E+PT2 -279.68107642 0.00000000 +# E+rPT2 -279.50580699 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.973248137413845E-002 + E = -278.879686644542 + Variance = 2.54089539466954 +/- 0.000000000000000E+000 + PT norm = 0.529083450464374 +/- 0.000000000000000E+000 + PT2 = -0.801389778630876 +/- 0.000000000000000E+000 + rPT2 = -0.626120349117377 +/- 0.000000000000000E+000 + E+PT2 = -279.681076423173 +/- 0.000000000000000E+000 + E+rPT2 = -279.505806993659 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41371518455 + Vee = 306.651052075100 + Vecp = 0.000000000000000E+000 + T = 278.775250049995 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6527 -279.69361894 + -0.6742 -279.68656742 + -0.6897 -279.68074451 + -0.7021 -279.68378581 + -0.7128 -279.70715375 + -0.7266 -279.72127798 + -0.7353 -279.78542388 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.380802 GB ] [ VIRT MEM : 12.649651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.437417 s ] [ CPU TIME: 3145.771879 s ] <<<<< .. + +* Energy of state 1 -278.9232887757142 +* S^2 of state 1 0.2663137534612235E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.380901 GB ] [ VIRT MEM : 12.649651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.461379 s ] [ CPU TIME: 3196.920190 s ] <<<<< .. + +* Number of generators 640 +* Number of comb teeth 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Number of unique beta determinants 184 +* Number of unique alpha determinants 183 + +.. >>>>> [ RES MEM : 1.380913 GB ] [ VIRT MEM : 12.649651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.462179 s ] [ CPU TIME: 3197.023613 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9232887757142 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.243901804101376 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2585268501622651 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.92328878 +# PT2 -0.73481590 0.00000000 +# rPT2 -0.59073465 0.00000000 +# +# E+PT2 -279.65810467 0.00000000 +# E+rPT2 -279.51402343 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.663137534612235E-002 + E = -278.923288775714 + Variance = 2.42786498235082 +/- 0.000000000000000E+000 + PT norm = 0.493864155513817 +/- 0.000000000000000E+000 + PT2 = -0.734815896040539 +/- 0.000000000000000E+000 + rPT2 = -0.590734649324982 +/- 0.000000000000000E+000 + E+PT2 = -279.658104671755 +/- 0.000000000000000E+000 + E+rPT2 = -279.514023425039 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.42207755447 + Vee = 306.589917486286 + Vecp = 0.000000000000000E+000 + T = 278.801144877555 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6261 -279.65118987 + -0.6527 -279.66771065 + -0.6742 -279.67192731 + -0.6897 -279.67194490 + -0.7021 -279.67509489 + -0.7128 -279.69001407 + -0.7266 -279.70097199 + =========== =================== + +* Number of unique alpha determinants 309 +* Number of unique beta determinants 308 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.385880 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.015851 s ] [ CPU TIME: 3417.060974 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.016724 s ] [ CPU TIME: 3417.176886 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.017401 s ] [ CPU TIME: 3417.263475 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.018101 s ] [ CPU TIME: 3417.352312 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.022199 s ] [ CPU TIME: 3417.873118 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.022446 s ] [ CPU TIME: 3417.905673 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1280 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3558389842510223E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -278.9232887757 0.026631 0.232E-01 + 1 -278.9750089074 0.040055 0.212E-03 + 2 -278.9754284497 0.041101 0.421E-05 + 3 -278.9754366412 0.041159 0.728E-07 + 4 -278.9754367817 0.041159 0.145E-08 + 5 -278.9754367844 0.041161 0.292E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.387558 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.037593 s ] [ CPU TIME: 3419.836754 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.387558 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.037873 s ] [ CPU TIME: 3419.875083 s ] <<<<< .. + +* Energy of state 1 -278.9754367844166 +* S^2 of state 1 0.4116084322299732E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.388023 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.235074 s ] [ CPU TIME: 3538.481414 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.388283 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.240251 s ] [ CPU TIME: 3538.613291 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9754367844166 + +.. >>>>> [ RES MEM : 1.388317 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.242391 s ] [ CPU TIME: 3538.891105 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 69 + +.. >>>>> [ RES MEM : 1.388317 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73.246675 s ] [ CPU TIME: 3539.436494 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.3396899849176407E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.636115 0.191E-03 2.292666 0.848E-03 0.207674 0.126E-03 1.3738 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.207782532337512 + ------- + +.. >>>>> [ RES MEM : 1.410965 GB ] [ VIRT MEM : 12.682045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.026062 s ] [ CPU TIME: 3758.979105 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 69 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.410965 GB ] [ VIRT MEM : 12.682045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.030874 s ] [ CPU TIME: 3759.600644 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3204698236506042 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.97543678 +# PT2 -0.66103982 0.00024250 +# rPT2 -0.54731692 0.00020078 +# +# E+PT2 -279.63647660 0.00024250 +# E+rPT2 -279.52275371 0.00020078 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 4.116084322299732E-002 + E = -278.975436784417 + Variance = 2.29386415565266 +/- 1.240412354040466E-003 + PT norm = 0.455831692993711 +/- 7.675196363307111E-005 + PT2 = -0.661039818549359 +/- 2.424959336692644E-004 + rPT2 = -0.547316922418143 +/- 2.007778115485275E-004 + E+PT2 = -279.636476602966 +/- 2.424959336692644E-004 + E+rPT2 = -279.522753706835 +/- 2.007778115485275E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41549747371 + Vee = 306.504589182096 + Vecp = 0.000000000000000E+000 + T = 278.827745092278 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5907 -279.63280624 + -0.6261 -279.64035012 + -0.6527 -279.65139607 + -0.6742 -279.65716364 + -0.6897 -279.65955245 + -0.7021 -279.66299529 + -0.7128 -279.67339323 + =========== =================== + +* Number of unique alpha determinants 533 +* Number of unique beta determinants 536 + +.. >>>>> [ RES MEM : 1.412022 GB ] [ VIRT MEM : 12.682045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.321029 s ] [ CPU TIME: 3883.103076 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2560 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6542805582284927E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -278.9754367844 0.041161 0.256E-01 + 1 -279.0361274750 0.046632 0.404E-03 + 2 -279.0366756653 0.046296 0.779E-05 + 3 -279.0366892242 0.046239 0.171E-06 + 4 -279.0366895400 0.046232 0.328E-08 + 5 -279.0366895463 0.046231 0.709E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.414394 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.351217 s ] [ CPU TIME: 3886.956180 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.414394 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.351465 s ] [ CPU TIME: 3886.989779 s ] <<<<< .. + +* Energy of state 1 -279.0366895463133 +* S^2 of state 1 0.4623062936257043E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.414509 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.928365 s ] [ CPU TIME: 3988.052001 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.414509 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.932714 s ] [ CPU TIME: 3988.215913 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.0366895463133 + +.. >>>>> [ RES MEM : 1.414730 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.934723 s ] [ CPU TIME: 3988.474665 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 88 + +.. >>>>> [ RES MEM : 1.414730 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.937061 s ] [ CPU TIME: 3988.772930 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.5852319747209549E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.615735 0.296E-03 2.127826 0.111E-02 0.170705 0.131E-03 2.6036 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.170656799757850 + ------- + +.. >>>>> [ RES MEM : 1.465637 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.946956 s ] [ CPU TIME: 4365.308256 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.465637 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.949350 s ] [ CPU TIME: 4365.616338 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3925082474838821 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.03668955 +# PT2 -0.57864942 0.00023622 +# rPT2 -0.49429467 0.00020179 +# +# E+PT2 -279.61533896 0.00023622 +# E+rPT2 -279.53098422 0.00020179 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 4.623062936257043E-002 + E = -279.036689546313 + Variance = 2.12493407389121 +/- 1.417038428225102E-003 + PT norm = 0.413106281431122 +/- 6.708564489745122E-005 + PT2 = -0.578649417887947 +/- 2.362227480738492E-004 + rPT2 = -0.494294671168904 +/- 2.017865083282409E-004 + E+PT2 = -279.615338964201 +/- 2.362227480738492E-004 + E+rPT2 = -279.530984217482 +/- 2.017865083282409E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.39463276097 + Vee = 306.399102173979 + Vecp = 0.000000000000000E+000 + T = 278.851114625758 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5473 -279.60771234 + -0.5907 -279.61787147 + -0.6261 -279.62592040 + -0.6527 -279.63490381 + -0.6742 -279.64091229 + -0.6897 -279.64438415 + -0.7021 -279.64802649 + =========== =================== + +* Number of unique alpha determinants 998 +* Number of unique beta determinants 995 + +.. >>>>> [ RES MEM : 1.471512 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.986500 s ] [ CPU TIME: 4458.862133 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5120 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1255362853407860E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.0366895463 0.046231 0.257E-01 + 1 -279.1042106607 0.046352 0.296E-03 + 2 -279.1047721339 0.046145 0.621E-05 + 3 -279.1047852541 0.046029 0.138E-06 + 4 -279.1047855454 0.046003 0.331E-08 + 5 -279.1047855524 0.046002 0.784E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.476608 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.027902 s ] [ CPU TIME: 4464.147007 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.476608 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.028161 s ] [ CPU TIME: 4464.182786 s ] <<<<< .. + +* Energy of state 1 -279.1047855523510 +* S^2 of state 1 0.4600180863172744E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.476780 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.059832 s ] [ CPU TIME: 4615.225260 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.476864 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.062751 s ] [ CPU TIME: 4615.599915 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.1047855523510 + +.. >>>>> [ RES MEM : 1.477753 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.065675 s ] [ CPU TIME: 4615.975157 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.477753 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.066774 s ] [ CPU TIME: 4616.115027 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 128 +* Memory (Gb) 0.1076308205723762 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.600002 0.622E-03 1.940979 0.392E-02 0.136225 0.121E-03 4.3348 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.136390682150397 + ------- + +.. >>>>> [ RES MEM : 1.591908 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.788271 s ] [ CPU TIME: 5215.963162 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.591908 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.789575 s ] [ CPU TIME: 5216.130078 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4704801143897115 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.10478555 +# PT2 -0.49556708 0.00025784 +# rPT2 -0.43608865 0.00022689 +# +# E+PT2 -279.60035263 0.00025784 +# E+rPT2 -279.54087420 0.00022689 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 4.600180863172744E-002 + E = -279.104785552351 + Variance = 1.94045443077455 +/- 1.661161438862067E-003 + PT norm = 0.369311091290793 +/- 7.338703013464122E-005 + PT2 = -0.495567076757508 +/- 2.578390445173722E-004 + rPT2 = -0.436088648509283 +/- 2.268929590565301E-004 + E+PT2 = -279.600352629108 +/- 2.578390445173722E-004 + E+rPT2 = -279.540874200860 +/- 2.268929590565301E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.37835686709 + Vee = 306.289100263041 + Vecp = 0.000000000000000E+000 + T = 278.876744636779 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4943 -279.61497151 + -0.5473 -279.61183876 + -0.5907 -279.61574574 + -0.6261 -279.62069826 + -0.6527 -279.62686431 + -0.6742 -279.63159807 + -0.6897 -279.63473397 + =========== =================== + +* Number of unique alpha determinants 1835 +* Number of unique beta determinants 1836 + +.. >>>>> [ RES MEM : 1.593063 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.730962 s ] [ CPU TIME: 5362.453339 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10240 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.2412386611104012E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.1047855524 0.046002 0.255E-01 + 1 -279.1779150596 0.038577 0.321E-03 + 2 -279.1785718953 0.038401 0.903E-05 + 3 -279.1785912971 0.038272 0.267E-06 + 4 -279.1785918919 0.038244 0.789E-08 + 5 -279.1785919099 0.038242 0.270E-09 + 6 -279.1785919105 0.038242 0.871E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.601318 GB ] [ VIRT MEM : 12.861347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.801078 s ] [ CPU TIME: 5371.423508 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.598930 GB ] [ VIRT MEM : 12.856453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.801770 s ] [ CPU TIME: 5371.515142 s ] <<<<< .. + +* Energy of state 1 -279.1785919105108 +* S^2 of state 1 0.3824229463084632E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.594330 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.893409 s ] [ CPU TIME: 5532.877432 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.594425 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.898136 s ] [ CPU TIME: 5533.312538 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -279.1785919105108 + +.. >>>>> [ RES MEM : 1.595245 GB ] [ VIRT MEM : 12.855293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.902891 s ] [ CPU TIME: 5533.923589 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.591553 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.904515 s ] [ CPU TIME: 5534.131663 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10603 +* Number of fragmented tasks 363 +* Number of threads for PT2 128 +* Memory (Gb) 0.2059116691350937 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.590622 0.182E-02 1.726801 0.100E-01 0.105377 0.350E-03 6.0219 + 20 -279.592092 0.362E-03 1.738387 0.211E-02 0.105484 0.929E-04 7.0400 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 0.105488834054163 + ------- + +.. >>>>> [ RES MEM : 1.839325 GB ] [ VIRT MEM : 13.102074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.477279 s ] [ CPU TIME: 6499.574509 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.839325 GB ] [ VIRT MEM : 13.102074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.479172 s ] [ CPU TIME: 6499.818365 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5522005850759742 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.17859191 +# PT2 -0.41352198 0.00032433 +# rPT2 -0.37406256 0.00029338 +# +# E+PT2 -279.59211389 0.00032433 +# E+rPT2 -279.55265447 0.00029338 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 3.824229463084632E-002 + E = -279.178591910511 + Variance = 1.73847662186227 +/- 1.824104021088714E-003 + PT norm = 0.324790446371446 +/- 1.270442952065256E-004 + PT2 = -0.413521982716786 +/- 3.243330426344743E-004 + rPT2 = -0.374062559456412 +/- 2.933842772930112E-004 + E+PT2 = -279.592113893228 +/- 3.243330426344743E-004 + E+rPT2 = -279.552654469967 +/- 2.933842772930112E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.38782317359 + Vee = 306.191348262535 + Vecp = 0.000000000000000E+000 + T = 278.910156585627 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4361 -279.62369809 + -0.4943 -279.61992003 + -0.5473 -279.61671154 + -0.5907 -279.61780182 + -0.6261 -279.62043646 + -0.6527 -279.62435913 + -0.6742 -279.62769330 + =========== =================== + +* Number of unique alpha determinants 3314 +* Number of unique beta determinants 3312 + +.. >>>>> [ RES MEM : 1.840534 GB ] [ VIRT MEM : 13.098164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.184791 s ] [ CPU TIME: 6616.187324 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20480 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.4622505232691765E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.1785919105 0.038242 0.225E-01 + 1 -279.2509001666 0.030643 0.235E-03 + 2 -279.2515317711 0.030476 0.560E-05 + 3 -279.2515454221 0.030427 0.191E-06 + 4 -279.2515458695 0.030413 0.624E-08 + 5 -279.2515458852 0.030412 0.217E-09 + 6 -279.2515458857 0.030412 0.776E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.854584 GB ] [ VIRT MEM : 13.124550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.312304 s ] [ CPU TIME: 6632.504727 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.847336 GB ] [ VIRT MEM : 13.108910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.313750 s ] [ CPU TIME: 6632.693020 s ] <<<<< .. + +* Energy of state 1 -279.2515458857314 +* S^2 of state 1 0.3041206991444833E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.848240 GB ] [ VIRT MEM : 13.108910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.856760 s ] [ CPU TIME: 6766.605502 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.848240 GB ] [ VIRT MEM : 13.108910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.862936 s ] [ CPU TIME: 6767.395598 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -279.2515458857314 + +.. >>>>> [ RES MEM : 1.839748 GB ] [ VIRT MEM : 13.097988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.869766 s ] [ CPU TIME: 6768.269434 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 1.836018 GB ] [ VIRT MEM : 13.094254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.871438 s ] [ CPU TIME: 6768.483870 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21458 +* Number of fragmented tasks 489 +* Number of threads for PT2 128 +* Memory (Gb) 0.4024070486426353 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.586703 0.149E-03 1.522464 0.197E-02 0.078998 0.132E-03 7.9687 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.952930473737987E-002 + ------- + +.. >>>>> [ RES MEM : 2.245304 GB ] [ VIRT MEM : 13.493767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.649324 s ] [ CPU TIME: 7886.277664 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.245304 GB ] [ VIRT MEM : 13.493767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.650611 s ] [ CPU TIME: 7886.443736 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6313924808546211 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.25154589 +# PT2 -0.33668568 0.00045534 +# rPT2 -0.31188193 0.00042180 +# +# E+PT2 -279.58823156 0.00045534 +# E+rPT2 -279.56342781 0.00042180 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 3.041206991444833E-002 + E = -279.251545885731 + Variance = 1.52497652253778 +/- 2.472504492684699E-003 + PT norm = 0.282009405405883 +/- 1.793469153916192E-004 + PT2 = -0.336685678313253 +/- 4.553402733590689E-004 + rPT2 = -0.311881925609384 +/- 4.217951947768947E-004 + E+PT2 = -279.588231564045 +/- 4.553402733590689E-004 + E+rPT2 = -279.563427811341 +/- 4.217951947768947E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.42684302090 + Vee = 306.106581603291 + Vecp = 0.000000000000000E+000 + T = 278.960989116962 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3741 -279.61746410 + -0.4361 -279.62023092 + -0.4943 -279.61936347 + -0.5473 -279.61762899 + -0.5907 -279.61813436 + -0.6261 -279.61979064 + -0.6527 -279.62247412 + =========== =================== + +* Number of unique alpha determinants 5846 +* Number of unique beta determinants 5845 + +.. >>>>> [ RES MEM : 2.248615 GB ] [ VIRT MEM : 13.493767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.724951 s ] [ CPU TIME: 7969.541180 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 40960 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.8820187672972679E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.2515458857 0.030412 0.192E-01 + 1 -279.3190219879 0.020909 0.365E-03 + 2 -279.3198624819 0.020505 0.143E-04 + 3 -279.3198932426 0.020495 0.458E-06 + 4 -279.3198943614 0.020487 0.160E-07 + 5 -279.3198944023 0.020487 0.574E-09 + 6 -279.3198944038 0.020488 0.227E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.275795 GB ] [ VIRT MEM : 13.547489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.044427 s ] [ CPU TIME: 8010.430048 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.261147 GB ] [ VIRT MEM : 13.515255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 128.046751 s ] [ CPU TIME: 8010.731866 s ] <<<<< .. + +* Energy of state 1 -279.3198944038259 +* S^2 of state 1 0.2048759389198554E-01 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.243416 GB ] [ VIRT MEM : 13.494648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.254894 s ] [ CPU TIME: 8165.527463 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.243889 GB ] [ VIRT MEM : 13.494648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.264754 s ] [ CPU TIME: 8166.788629 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -279.3198944038259 + +.. >>>>> [ RES MEM : 2.246574 GB ] [ VIRT MEM : 13.498383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.272804 s ] [ CPU TIME: 8167.818402 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.242840 GB ] [ VIRT MEM : 13.494648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 133.274569 s ] [ CPU TIME: 8168.044398 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 53209 +* Number of fragmented tasks 10353 +* Number of threads for PT2 128 +* Memory (Gb) 0.7953978076577186 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.591297 0.269E-02 1.327678 0.148E-01 0.059232 0.563E-03 6.6026 + 12 -279.589679 0.952E-03 1.319807 0.508E-02 0.058895 0.206E-03 7.7346 + 15 -279.590065 0.828E-03 1.321052 0.437E-02 0.058983 0.179E-03 9.0773 + 18 -279.589853 0.757E-03 1.319196 0.400E-02 0.058964 0.164E-03 10.1108 + 20 -279.589556 0.671E-03 1.317580 0.364E-02 0.058901 0.144E-03 11.1436 + 24 -279.589229 0.580E-03 1.316049 0.323E-02 0.058828 0.121E-03 12.5877 + 28 -279.589200 0.530E-03 1.315489 0.295E-02 0.058834 0.111E-03 13.9889 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.883444377172382E-002 + ------- + +.. >>>>> [ RES MEM : 2.900291 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.807053 s ] [ CPU TIME: 10020.567807 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.900291 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.809034 s ] [ CPU TIME: 10020.822615 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7031897284004988 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.31989440 +# PT2 -0.26930573 0.00052991 +# rPT2 -0.25434167 0.00050046 +# +# E+PT2 -279.58920013 0.00052991 +# E+rPT2 -279.57423608 0.00050046 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 2.048759389198554E-002 + E = -279.319894403826 + Variance = 1.31548948582457 +/- 2.945611555059386E-003 + PT norm = 0.242558124522193 +/- 2.281989271724377E-004 + PT2 = -0.269305725583070 +/- 5.299051272247150E-004 + rPT2 = -0.254341674628343 +/- 5.004607947368194E-004 + E+PT2 = -279.589200129409 +/- 5.299051272247150E-004 + E+rPT2 = -279.574236078454 +/- 5.004607947368194E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41898650554 + Vee = 306.006384462834 + Vecp = 0.000000000000000E+000 + T = 278.984981223962 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3119 -279.62201120 + -0.3741 -279.61991054 + -0.4361 -279.62059245 + -0.4943 -279.61997707 + -0.5473 -279.61874395 + -0.5907 -279.61890933 + -0.6261 -279.61995274 + =========== =================== + +* Number of unique alpha determinants 10823 +* Number of unique beta determinants 10823 + +.. >>>>> [ RES MEM : 2.909332 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.854369 s ] [ CPU TIME: 10154.850687 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 81920 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.1716988682746887 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.3198944038 0.020488 0.146E-01 + 1 -279.3756425644 0.013003 0.539E-03 + 2 -279.3765799895 0.012781 0.150E-04 + 3 -279.3766181276 0.012745 0.695E-06 + 4 -279.3766198959 0.012745 0.299E-07 + 5 -279.3766199732 0.012746 0.125E-08 + 6 -279.3766199767 0.012746 0.588E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.982723 GB ] [ VIRT MEM : 14.247517 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.902959 s ] [ CPU TIME: 10288.953859 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.953445 GB ] [ VIRT MEM : 14.183056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.906718 s ] [ CPU TIME: 10289.438557 s ] <<<<< .. + +* Energy of state 1 -279.3766199767334 +* S^2 of state 1 0.1274607180849601E-01 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.910355 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.935898 s ] [ CPU TIME: 10395.084019 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.910355 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.951252 s ] [ CPU TIME: 10397.047474 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -279.3766199767334 + +.. >>>>> [ RES MEM : 2.924328 GB ] [ VIRT MEM : 14.153606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.968740 s ] [ CPU TIME: 10399.285562 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.924328 GB ] [ VIRT MEM : 14.153606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.970290 s ] [ CPU TIME: 10399.486242 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 116848 +* Number of fragmented tasks 15205 +* Number of threads for PT2 128 +* Memory (Gb) 1.581379325687885 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.594207 0.122E-02 1.141269 0.571E-02 0.044150 0.531E-03 7.3009 + 5 -279.592771 0.117E-02 1.134648 0.596E-02 0.043837 0.327E-03 9.1966 + 6 -279.592290 0.107E-02 1.131781 0.567E-02 0.043758 0.276E-03 11.0516 + 7 -279.592084 0.919E-03 1.128559 0.582E-02 0.043792 0.234E-03 12.2571 + 8 -279.591686 0.866E-03 1.128592 0.464E-02 0.043635 0.253E-03 13.7889 + 9 -279.591555 0.772E-03 1.128088 0.410E-02 0.043603 0.225E-03 15.2705 + 11 -279.591444 0.629E-03 1.126647 0.342E-02 0.043617 0.196E-03 17.2701 + 12 -279.591645 0.609E-03 1.128595 0.370E-02 0.043640 0.180E-03 18.2912 + 14 -279.591739 0.623E-03 1.129488 0.386E-02 0.043645 0.164E-03 20.6205 + 15 -279.591701 0.541E-03 1.129782 0.354E-02 0.043627 0.136E-03 21.7751 + 17 -279.591830 0.521E-03 1.131189 0.371E-02 0.043635 0.121E-03 22.8785 + 19 -279.591650 0.437E-03 1.131462 0.318E-02 0.043552 0.110E-03 25.2181 + 20 -279.591623 0.415E-03 1.131288 0.302E-02 0.043547 0.104E-03 26.5822 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.353511991048685E-002 + ------- + +.. >>>>> [ RES MEM : 4.004791 GB ] [ VIRT MEM : 15.266735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.507478 s ] [ CPU TIME: 13903.360417 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.004791 GB ] [ VIRT MEM : 15.266735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180.509702 s ] [ CPU TIME: 13903.647133 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7619288652702561 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.37661998 +# PT2 -0.21497247 0.00039581 +# rPT2 -0.20600406 0.00037930 +# +# E+PT2 -279.59159245 0.00039581 +# E+rPT2 -279.58262404 0.00037930 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 1.274607180849601E-002 + E = -279.376619976733 + Variance = 1.13126306708149 +/- 2.871324329302254E-003 + PT norm = 0.208650712700644 +/- 2.392930822121243E-004 + PT2 = -0.214972469818811 +/- 3.958096978776738E-004 + rPT2 = -0.206004058432888 +/- 3.792969592739974E-004 + E+PT2 = -279.591592446552 +/- 3.958096978776738E-004 + E+rPT2 = -279.582624035166 +/- 3.792969592739974E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41223975418 + Vee = 305.920631997488 + Vecp = 0.000000000000000E+000 + T = 279.007261365045 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2543 -279.61837162 + -0.3119 -279.62015180 + -0.3741 -279.61961944 + -0.4361 -279.62012933 + -0.4943 -279.61981781 + -0.5473 -279.61899079 + -0.5907 -279.61907645 + =========== =================== + +* Number of unique alpha determinants 21212 +* Number of unique beta determinants 21211 + +.. >>>>> [ RES MEM : 4.008232 GB ] [ VIRT MEM : 15.261822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.103493 s ] [ CPU TIME: 14017.387375 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 163840 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.3409761376678944 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.3766199767 0.012746 0.961E-02 + 1 -279.4156169849 0.006629 0.287E-03 + 2 -279.4163412732 0.006443 0.242E-04 + 3 -279.4163831518 0.006443 0.133E-05 + 4 -279.4163862849 0.006447 0.684E-07 + 5 -279.4163864669 0.006447 0.364E-08 + 6 -279.4163864771 0.006447 0.201E-09 + 7 -279.4163864777 0.006448 0.117E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.141491 GB ] [ VIRT MEM : 15.473690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.930602 s ] [ CPU TIME: 14251.446487 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.997425 GB ] [ VIRT MEM : 15.258835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.945887 s ] [ CPU TIME: 14253.420698 s ] <<<<< .. + +* Energy of state 1 -279.4163864776517 +* S^2 of state 1 0.6447502754579999E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.996475 GB ] [ VIRT MEM : 15.258835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.326682 s ] [ CPU TIME: 14398.930598 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.997696 GB ] [ VIRT MEM : 15.258835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.363909 s ] [ CPU TIME: 14403.479446 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -279.4163864776517 + +.. >>>>> [ RES MEM : 4.015022 GB ] [ VIRT MEM : 15.277340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.394901 s ] [ CPU TIME: 14407.445908 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.015022 GB ] [ VIRT MEM : 15.277340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 187.397297 s ] [ CPU TIME: 14407.753229 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 234369 +* Number of fragmented tasks 19913 +* Number of threads for PT2 128 +* Memory (Gb) 3.153342361748218 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.597646 0.944E-03 1.002093 0.958E-02 0.034726 0.295E-03 6.5021 + 28 -279.595767 0.539E-03 0.999813 0.330E-02 0.034158 0.106E-03 7.5591 + 32 -279.595929 0.472E-03 1.001820 0.312E-02 0.034154 0.905E-04 8.6675 + 38 -279.596286 0.419E-03 1.004626 0.285E-02 0.034194 0.776E-04 9.9933 + 43 -279.596434 0.382E-03 1.005558 0.266E-02 0.034216 0.684E-04 11.0482 + 54 -279.596388 0.359E-03 1.005605 0.243E-02 0.034197 0.657E-04 12.1690 + 61 -279.596520 0.323E-03 1.006495 0.225E-02 0.034214 0.583E-04 13.2368 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.422641483044669E-002 + ------- + +.. >>>>> [ RES MEM : 5.041481 GB ] [ VIRT MEM : 16.612629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.813112 s ] [ CPU TIME: 16183.001107 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.041481 GB ] [ VIRT MEM : 16.612629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.816563 s ] [ CPU TIME: 16183.441311 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8003869905310874 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.41638648 +# PT2 -0.18031145 0.00029642 +# rPT2 -0.17434427 0.00028661 +# +# E+PT2 -279.59669793 0.00029642 +# E+rPT2 -279.59073075 0.00028661 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 6.447502754579999E-003 + E = -279.416386477652 + Variance = 1.00818250755367 +/- 2.141215546350545E-003 + PT norm = 0.185003823826554 +/- 1.426143836354555E-004 + PT2 = -0.180311448441978 +/- 2.964193026863934E-004 + rPT2 = -0.174344269162318 +/- 2.866096808550273E-004 + E+PT2 = -279.596697926094 +/- 2.964193026863934E-004 + E+rPT2 = -279.590730746814 +/- 2.866096808550273E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.42681907421 + Vee = 305.863613839411 + Vecp = 0.000000000000000E+000 + T = 279.039092342231 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2060 -279.63537282 + -0.2543 -279.62558052 + -0.3119 -279.62374580 + -0.3741 -279.62226561 + -0.4361 -279.62200880 + -0.4943 -279.62143656 + -0.5473 -279.62058021 + =========== =================== + +* Number of unique alpha determinants 40651 +* Number of unique beta determinants 40652 + +.. >>>>> [ RES MEM : 3.686920 GB ] [ VIRT MEM : 14.919109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.392003 s ] [ CPU TIME: 16419.985130 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 327680 +* Number of threads for diagonalization 128 +* Memory(Gb) 0.6725076027214527 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4163864777 0.006448 0.553E-02 + 1 -279.4393647500 0.004009 0.202E-03 + 2 -279.4399086241 0.003989 0.182E-04 + 3 -279.4399532617 0.004050 0.139E-05 + 4 -279.4399571119 0.004055 0.122E-06 + 5 -279.4399574306 0.004058 0.105E-07 + 6 -279.4399574589 0.004060 0.919E-09 + 7 -279.4399574614 0.004060 0.798E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.968433 GB ] [ VIRT MEM : 15.348808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.965602 s ] [ CPU TIME: 16878.109851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.680481 GB ] [ VIRT MEM : 14.919109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.989347 s ] [ CPU TIME: 16881.151179 s ] <<<<< .. + +* Energy of state 1 -279.4399574613630 +* S^2 of state 1 0.4060419933426723E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.671360 GB ] [ VIRT MEM : 14.909321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.148252 s ] [ CPU TIME: 17025.041230 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.666473 GB ] [ VIRT MEM : 14.904427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.217967 s ] [ CPU TIME: 17033.963189 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -279.4399574613630 + +.. >>>>> [ RES MEM : 3.710476 GB ] [ VIRT MEM : 14.952297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.283828 s ] [ CPU TIME: 17042.392679 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.710506 GB ] [ VIRT MEM : 14.952297 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214.288484 s ] [ CPU TIME: 17042.988984 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 443412 +* Number of fragmented tasks 23032 +* Number of threads for PT2 128 +* Memory (Gb) 6.297268433868885 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.601838 0.245E-02 0.938774 0.206E-01 0.029412 0.318E-03 7.4393 + 11 -279.598960 0.123E-02 0.923323 0.821E-02 0.028889 0.202E-03 8.7451 + 12 -279.599162 0.114E-02 0.925673 0.785E-02 0.028896 0.184E-03 10.0187 + 15 -279.599540 0.929E-03 0.928805 0.644E-02 0.028934 0.152E-03 11.2993 + 19 -279.599784 0.844E-03 0.930186 0.578E-02 0.028979 0.138E-03 12.4204 + 20 -279.599575 0.836E-03 0.929379 0.556E-02 0.028928 0.142E-03 13.4304 + 24 -279.599303 0.729E-03 0.928709 0.470E-02 0.028857 0.129E-03 14.7709 + 27 -279.599356 0.646E-03 0.928270 0.427E-02 0.028889 0.114E-03 16.3365 + 30 -279.599779 0.639E-03 0.930265 0.406E-02 0.028982 0.117E-03 17.7344 + 34 -279.599620 0.560E-03 0.929367 0.359E-02 0.028951 0.103E-03 19.5558 + 39 -279.599803 0.507E-03 0.930470 0.318E-02 0.028979 0.959E-04 20.6458 + 42 -279.599946 0.546E-03 0.930587 0.339E-02 0.029026 0.103E-03 22.1924 + 47 -279.599723 0.538E-03 0.929015 0.332E-02 0.028992 0.101E-03 24.1559 + 51 -279.599820 0.493E-03 0.929362 0.308E-02 0.029017 0.916E-04 25.2796 + 58 -279.599663 0.451E-03 0.928742 0.284E-02 0.028981 0.826E-04 26.3518 + 63 -279.599650 0.396E-03 0.928229 0.251E-02 0.028989 0.734E-04 27.5371 + 68 -279.599836 0.402E-03 0.929336 0.255E-02 0.029020 0.736E-04 28.6459 + 76 -279.599679 0.351E-03 0.928401 0.230E-02 0.028993 0.625E-04 29.8833 + 80 -279.599637 0.334E-03 0.928379 0.220E-02 0.028979 0.609E-04 31.0238 + 84 -279.599646 0.317E-03 0.928517 0.209E-02 0.028980 0.585E-04 32.1477 + 88 -279.599597 0.305E-03 0.928238 0.201E-02 0.028970 0.562E-04 33.4906 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.895837664404184E-002 + ------- + +.. >>>>> [ RES MEM : 3.817451 GB ] [ VIRT MEM : 15.053696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 250.396022 s ] [ CPU TIME: 21502.585003 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.817451 GB ] [ VIRT MEM : 15.053696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 250.400721 s ] [ CPU TIME: 21503.185889 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8232311453164511 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.43995746 +# PT2 -0.15966238 0.00027620 +# rPT2 -0.15516894 0.00026842 +# +# E+PT2 -279.59961984 0.00027620 +# E+rPT2 -279.59512640 0.00026842 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.060419933426723E-003 + E = -279.439957461363 + Variance = 0.928795419030464 +/- 1.893127906786640E-003 + PT norm = 0.170171609394875 +/- 1.459566719901797E-004 + PT2 = -0.159662380342618 +/- 2.761953735747442E-004 + rPT2 = -0.155168939742110 +/- 2.684222995254271E-004 + E+PT2 = -279.599619841706 +/- 2.761953735747442E-004 + E+rPT2 = -279.595126401105 +/- 2.684222995254271E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.42983534229 + Vee = 305.818695544869 + Vecp = 0.000000000000000E+000 + T = 279.063455921142 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1743 -279.63069653 + -0.2060 -279.63357588 + -0.2543 -279.62752268 + -0.3119 -279.62542435 + -0.3741 -279.62381455 + -0.4361 -279.62328803 + -0.4943 -279.62262448 + =========== =================== + +* Number of unique alpha determinants 70784 +* Number of unique beta determinants 70785 + +.. >>>>> [ RES MEM : 3.688610 GB ] [ VIRT MEM : 14.896248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.634916 s ] [ CPU TIME: 21851.842088 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 655360 +* Number of threads for diagonalization 128 +* Memory(Gb) 1.289658106863499 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4399574614 0.004060 0.344E-02 + 1 -279.4544899245 0.003916 0.243E-03 + 2 -279.4549366460 0.003979 0.231E-04 + 3 -279.4550041151 0.004088 0.306E-05 + 4 -279.4550127416 0.004111 0.369E-06 + 5 -279.4550136931 0.004118 0.370E-07 + 6 -279.4550137991 0.004120 0.422E-08 + 7 -279.4550138106 0.004121 0.513E-09 + 8 -279.4550138120 0.004121 0.502E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.365047 GB ] [ VIRT MEM : 15.838581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.088122 s ] [ CPU TIME: 23056.653630 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.759544 GB ] [ VIRT MEM : 14.979195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 264.136984 s ] [ CPU TIME: 23062.907930 s ] <<<<< .. + +* Energy of state 1 -279.4550138119957 +* S^2 of state 1 0.4120911350224298E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.751904 GB ] [ VIRT MEM : 14.971912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.092841 s ] [ CPU TIME: 23246.514654 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.623379 GB ] [ VIRT MEM : 14.821140 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.319806 s ] [ CPU TIME: 23275.565212 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -279.4550138119957 + +.. >>>>> [ RES MEM : 3.687511 GB ] [ VIRT MEM : 14.894554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.474846 s ] [ CPU TIME: 23295.408063 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.687523 GB ] [ VIRT MEM : 14.894554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 270.484635 s ] [ CPU TIME: 23296.661216 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 880486 +* Number of fragmented tasks 25176 +* Number of threads for PT2 128 +* Memory (Gb) 12.58518689572811 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.604798 0.323E-02 0.903844 0.185E-01 0.026049 0.746E-03 10.8048 + 4 -279.604829 0.217E-02 0.902481 0.125E-01 0.026091 0.503E-03 14.8250 + 5 -279.604370 0.171E-02 0.900976 0.960E-02 0.025985 0.397E-03 15.9765 + 6 -279.603842 0.131E-02 0.897522 0.797E-02 0.025890 0.300E-03 18.2643 + 7 -279.603088 0.135E-02 0.890039 0.103E-01 0.025865 0.253E-03 21.0384 + 8 -279.602365 0.137E-02 0.884755 0.105E-01 0.025774 0.233E-03 25.2565 + 9 -279.602052 0.124E-02 0.881477 0.983E-02 0.025765 0.205E-03 26.3091 + 11 -279.601593 0.110E-02 0.877817 0.863E-02 0.025709 0.175E-03 27.4854 + 12 -279.601658 0.996E-03 0.879358 0.787E-02 0.025690 0.156E-03 30.9258 + 14 -279.601810 0.852E-03 0.879800 0.672E-02 0.025727 0.138E-03 34.3979 + 15 -279.601469 0.865E-03 0.876676 0.701E-02 0.025703 0.130E-03 36.8834 + 18 -279.601729 0.753E-03 0.876702 0.601E-02 0.025787 0.121E-03 38.6075 + 19 -279.601779 0.713E-03 0.877306 0.571E-02 0.025783 0.114E-03 41.0548 + 20 -279.601622 0.693E-03 0.876180 0.548E-02 0.025758 0.109E-03 44.2031 + 21 -279.601492 0.672E-03 0.874480 0.549E-02 0.025759 0.104E-03 46.2998 + 23 -279.601507 0.676E-03 0.875483 0.518E-02 0.025734 0.116E-03 47.4640 + 24 -279.601576 0.651E-03 0.875710 0.496E-02 0.025749 0.112E-03 49.4866 + 27 -279.601444 0.629E-03 0.873852 0.480E-02 0.025753 0.108E-03 53.4646 + 28 -279.601742 0.641E-03 0.876105 0.497E-02 0.025787 0.104E-03 55.7715 + 29 -279.601871 0.632E-03 0.876868 0.485E-02 0.025809 0.103E-03 58.4291 + 30 -279.602065 0.641E-03 0.878294 0.490E-02 0.025833 0.103E-03 60.3549 + 31 -279.602033 0.621E-03 0.878372 0.474E-02 0.025825 0.995E-04 61.5754 + 32 -279.602310 0.637E-03 0.880488 0.498E-02 0.025863 0.997E-04 62.6472 + 34 -279.602319 0.623E-03 0.880482 0.483E-02 0.025865 0.963E-04 67.5561 + 37 -279.602484 0.565E-03 0.881521 0.437E-02 0.025889 0.881E-04 68.8045 + 38 -279.602613 0.565E-03 0.882391 0.435E-02 0.025909 0.879E-04 69.8643 + 39 -279.602769 0.572E-03 0.882773 0.425E-02 0.025950 0.954E-04 71.5705 + 41 -279.602785 0.563E-03 0.882996 0.410E-02 0.025948 0.954E-04 73.6751 + 43 -279.602767 0.536E-03 0.882357 0.389E-02 0.025962 0.922E-04 78.3376 + 47 -279.602576 0.510E-03 0.881926 0.368E-02 0.025911 0.888E-04 82.6720 + 48 -279.602655 0.506E-03 0.882584 0.366E-02 0.025918 0.872E-04 83.7789 + 50 -279.602570 0.501E-03 0.882090 0.358E-02 0.025902 0.871E-04 86.8493 + 51 -279.602647 0.495E-03 0.882757 0.355E-02 0.025908 0.851E-04 88.2403 + 55 -279.602613 0.475E-03 0.883140 0.340E-02 0.025888 0.818E-04 91.3671 + 61 -279.602555 0.423E-03 0.882984 0.302E-02 0.025869 0.736E-04 93.0985 + 62 -279.602498 0.420E-03 0.882579 0.300E-02 0.025859 0.731E-04 94.3535 + 63 -279.602508 0.413E-03 0.882698 0.295E-02 0.025860 0.719E-04 96.8448 + 67 -279.602505 0.389E-03 0.882587 0.278E-02 0.025860 0.669E-04 98.9021 + 71 -279.602493 0.368E-03 0.882440 0.264E-02 0.025861 0.634E-04 100.0174 + 72 -279.602484 0.363E-03 0.882390 0.261E-02 0.025860 0.625E-04 101.1076 + 73 -279.602567 0.367E-03 0.882745 0.259E-02 0.025879 0.646E-04 102.4338 + 75 -279.602555 0.355E-03 0.882921 0.251E-02 0.025866 0.614E-04 104.1119 + 76 -279.602558 0.350E-03 0.883178 0.249E-02 0.025859 0.609E-04 105.1123 + 78 -279.602638 0.350E-03 0.883910 0.253E-02 0.025868 0.599E-04 106.4158 + 80 -279.602597 0.345E-03 0.883958 0.248E-02 0.025854 0.596E-04 108.8704 + 81 -279.602556 0.343E-03 0.883695 0.246E-02 0.025847 0.592E-04 110.4621 + 82 -279.602499 0.344E-03 0.883262 0.247E-02 0.025840 0.590E-04 112.7510 + 87 -279.602688 0.349E-03 0.884223 0.246E-02 0.025878 0.604E-04 113.7774 + 90 -279.602649 0.340E-03 0.883869 0.239E-02 0.025874 0.588E-04 116.3976 + 92 -279.602713 0.336E-03 0.884374 0.237E-02 0.025881 0.579E-04 119.1126 + 93 -279.602736 0.333E-03 0.884380 0.234E-02 0.025888 0.577E-04 120.9251 + 97 -279.602767 0.319E-03 0.884485 0.226E-02 0.025895 0.549E-04 122.0514 + 101 -279.602797 0.322E-03 0.884615 0.226E-02 0.025901 0.552E-04 127.1407 + 110 -279.602690 0.314E-03 0.883814 0.219E-02 0.025887 0.537E-04 129.5470 + 113 -279.602705 0.307E-03 0.883828 0.214E-02 0.025892 0.525E-04 131.1185 + 114 -279.602662 0.308E-03 0.883550 0.214E-02 0.025885 0.525E-04 132.2784 + 115 -279.602644 0.306E-03 0.883398 0.212E-02 0.025884 0.521E-04 133.7171 + 118 -279.602643 0.299E-03 0.883370 0.207E-02 0.025884 0.511E-04 135.2327 + 120 -279.602646 0.298E-03 0.883161 0.201E-02 0.025891 0.514E-04 140.4161 + 126 -279.602559 0.292E-03 0.882652 0.195E-02 0.025875 0.509E-04 142.2469 + 127 -279.602580 0.291E-03 0.882791 0.194E-02 0.025879 0.506E-04 143.8774 + 132 -279.602591 0.286E-03 0.882759 0.191E-02 0.025884 0.498E-04 144.8976 + 136 -279.602542 0.281E-03 0.882479 0.188E-02 0.025876 0.489E-04 145.9416 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.587622566307606E-002 + ------- + +.. >>>>> [ RES MEM : 2.988655 GB ] [ VIRT MEM : 14.232658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.652576 s ] [ CPU TIME: 42130.561661 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.988667 GB ] [ VIRT MEM : 14.232887 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.668384 s ] [ CPU TIME: 42132.588230 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8368608386120580 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.45501381 +# PT2 -0.14752868 0.00028147 +# rPT2 -0.14380748 0.00027437 +# +# E+PT2 -279.60254249 0.00028147 +# E+rPT2 -279.59882129 0.00027437 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.120911350224298E-003 + E = -279.455013811996 + Variance = 0.882478659546280 +/- 1.880061972650071E-003 + PT norm = 0.160860889165378 +/- 1.519903666820921E-004 + PT2 = -0.147528675819713 +/- 2.814692793932549E-004 + rPT2 = -0.143807480989588 +/- 2.743696289592119E-004 + E+PT2 = -279.602542487815 +/- 2.814692793932549E-004 + E+rPT2 = -279.598821292985 +/- 2.743696289592119E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.43088733212 + Vee = 305.782115563072 + Vecp = 0.000000000000000E+000 + T = 279.086031542137 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1552 -279.64558933 + -0.1743 -279.63610339 + -0.2060 -279.63527549 + -0.2543 -279.62966698 + -0.3119 -279.62721135 + -0.3741 -279.62541654 + -0.4361 -279.62466843 + =========== =================== + +* Number of unique alpha determinants 114765 +* Number of unique beta determinants 114765 + +.. >>>>> [ RES MEM : 3.078777 GB ] [ VIRT MEM : 14.427555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 426.231461 s ] [ CPU TIME: 42696.854567 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 1310720 +* Number of threads for diagonalization 128 +* Memory(Gb) 2.438474975526333 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4550138120 0.004121 0.265E-02 + 1 -279.4668557761 0.004600 0.137E-03 + 2 -279.4671403411 0.004641 0.175E-04 + 3 -279.4671882810 0.004746 0.279E-05 + 4 -279.4671964999 0.004780 0.428E-06 + 5 -279.4671976258 0.004786 0.521E-07 + 6 -279.4671977714 0.004790 0.621E-08 + 7 -279.4671977888 0.004791 0.723E-09 + 8 -279.4671977909 0.004792 0.770E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.607327 GB ] [ VIRT MEM : 16.481411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.609253 s ] [ CPU TIME: 45354.104151 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.396534 GB ] [ VIRT MEM : 14.762650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 448.698914 s ] [ CPU TIME: 45365.581131 s ] <<<<< .. + +* Energy of state 1 -279.4671977908786 +* S^2 of state 1 0.4791527997166243E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.194290 GB ] [ VIRT MEM : 14.545731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 455.585715 s ] [ CPU TIME: 45506.500336 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.046196 GB ] [ VIRT MEM : 14.368320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 456.020270 s ] [ CPU TIME: 45562.127250 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -279.4671977908786 + +.. >>>>> [ RES MEM : 3.180264 GB ] [ VIRT MEM : 14.508209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 456.413774 s ] [ CPU TIME: 45612.496447 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.182312 GB ] [ VIRT MEM : 14.510448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 456.434590 s ] [ CPU TIME: 45615.160058 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 +* Number of tasks 1675892 +* Number of fragmented tasks 26656 +* Number of threads for PT2 128 +* Memory (Gb) 25.16102371584624 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.606136 0.128E-02 0.848400 0.441E-02 0.023817 0.469E-03 45.1613 + 4 -279.607212 0.146E-02 0.854324 0.713E-02 0.024004 0.376E-03 55.6945 + 5 -279.605826 0.186E-02 0.846144 0.984E-02 0.023756 0.403E-03 67.7591 + 6 -279.604791 0.185E-02 0.837922 0.117E-01 0.023630 0.351E-03 79.2086 + 7 -279.604328 0.162E-02 0.836297 0.998E-02 0.023513 0.318E-03 89.8444 + 8 -279.603991 0.143E-02 0.833881 0.883E-02 0.023464 0.276E-03 100.5852 + 9 -279.604068 0.126E-02 0.834549 0.778E-02 0.023468 0.242E-03 115.0574 + 10 -279.604321 0.115E-02 0.836048 0.710E-02 0.023501 0.219E-03 117.4756 + 11 -279.604978 0.124E-02 0.839911 0.752E-02 0.023611 0.229E-03 119.6925 + 12 -279.604707 0.116E-02 0.838499 0.700E-02 0.023563 0.214E-03 129.6945 + 13 -279.604334 0.113E-02 0.836516 0.674E-02 0.023496 0.208E-03 137.6857 + 14 -279.604587 0.107E-02 0.838678 0.655E-02 0.023529 0.192E-03 144.9852 + 15 -279.604410 0.101E-02 0.837486 0.621E-02 0.023503 0.181E-03 154.5258 + 16 -279.604310 0.946E-03 0.837094 0.582E-02 0.023480 0.170E-03 156.9864 + 18 -279.603854 0.909E-03 0.834773 0.547E-02 0.023387 0.167E-03 166.3726 + 19 -279.603982 0.869E-03 0.835649 0.524E-02 0.023409 0.159E-03 176.3441 + 20 -279.604062 0.828E-03 0.836388 0.503E-02 0.023413 0.151E-03 190.1986 + 22 -279.603822 0.772E-03 0.834713 0.471E-02 0.023373 0.141E-03 194.7414 + 23 -279.603819 0.737E-03 0.834806 0.450E-02 0.023370 0.135E-03 199.7753 + 24 -279.603791 0.706E-03 0.834794 0.430E-02 0.023358 0.130E-03 206.2481 + 25 -279.603797 0.677E-03 0.835010 0.413E-02 0.023354 0.124E-03 207.9033 + 26 -279.603541 0.699E-03 0.833215 0.436E-02 0.023316 0.125E-03 209.4796 + 27 -279.603507 0.673E-03 0.833476 0.420E-02 0.023298 0.122E-03 222.5781 + 28 -279.603447 0.634E-03 0.833411 0.400E-02 0.023281 0.114E-03 232.5137 + 29 -279.603668 0.652E-03 0.834742 0.409E-02 0.023320 0.117E-03 237.8689 + 30 -279.603594 0.634E-03 0.834444 0.396E-02 0.023303 0.114E-03 246.9484 + 31 -279.603654 0.616E-03 0.835383 0.394E-02 0.023301 0.110E-03 248.4845 + 32 -279.603768 0.601E-03 0.836125 0.386E-02 0.023319 0.107E-03 256.9971 + 33 -279.604092 0.667E-03 0.838301 0.434E-02 0.023367 0.115E-03 260.4875 + 34 -279.604145 0.643E-03 0.838899 0.420E-02 0.023369 0.110E-03 274.0014 + 35 -279.604081 0.627E-03 0.838107 0.415E-02 0.023370 0.107E-03 275.2535 + 36 -279.604083 0.609E-03 0.838225 0.403E-02 0.023367 0.104E-03 280.3592 + 37 -279.604081 0.595E-03 0.838029 0.392E-02 0.023372 0.102E-03 284.0508 + 39 -279.604051 0.565E-03 0.837973 0.374E-02 0.023364 0.969E-04 290.8677 + 40 -279.604184 0.567E-03 0.838769 0.373E-02 0.023386 0.970E-04 293.6602 + 41 -279.604052 0.569E-03 0.837595 0.382E-02 0.023373 0.956E-04 301.1706 + 42 -279.604140 0.565E-03 0.838317 0.375E-02 0.023380 0.956E-04 309.2048 + 43 -279.603958 0.582E-03 0.837249 0.382E-02 0.023347 0.990E-04 318.2513 + 44 -279.603862 0.576E-03 0.836485 0.381E-02 0.023335 0.975E-04 319.5939 + 45 -279.603880 0.563E-03 0.836494 0.372E-02 0.023340 0.954E-04 322.4554 + 46 -279.603892 0.551E-03 0.836746 0.364E-02 0.023337 0.931E-04 325.2370 + 47 -279.603788 0.549E-03 0.836332 0.359E-02 0.023314 0.940E-04 331.5952 + 48 -279.603798 0.538E-03 0.836278 0.351E-02 0.023317 0.921E-04 336.7335 + 49 -279.603717 0.531E-03 0.835888 0.345E-02 0.023300 0.920E-04 340.3261 + 50 -279.603813 0.529E-03 0.836253 0.340E-02 0.023323 0.929E-04 348.5558 + 52 -279.603785 0.520E-03 0.836059 0.332E-02 0.023319 0.915E-04 354.1886 + 53 -279.603679 0.521E-03 0.835366 0.333E-02 0.023303 0.913E-04 357.2001 + 54 -279.603671 0.511E-03 0.835190 0.327E-02 0.023304 0.896E-04 358.9130 + 55 -279.603708 0.503E-03 0.835598 0.324E-02 0.023306 0.879E-04 363.7296 + 56 -279.603542 0.523E-03 0.834697 0.332E-02 0.023276 0.917E-04 366.8153 + 58 -279.603554 0.505E-03 0.834770 0.321E-02 0.023279 0.886E-04 372.5927 + 60 -279.603444 0.508E-03 0.833897 0.322E-02 0.023267 0.888E-04 373.8161 + 61 -279.603444 0.499E-03 0.833964 0.317E-02 0.023264 0.874E-04 377.6005 + 62 -279.603445 0.491E-03 0.834180 0.312E-02 0.023258 0.862E-04 378.7740 + 63 -279.603406 0.479E-03 0.834022 0.305E-02 0.023249 0.837E-04 384.9484 + 65 -279.603455 0.466E-03 0.834288 0.296E-02 0.023257 0.814E-04 387.7818 + 67 -279.603577 0.464E-03 0.835301 0.297E-02 0.023270 0.805E-04 390.9855 + 69 -279.603673 0.455E-03 0.835927 0.291E-02 0.023285 0.788E-04 397.1674 + 71 -279.603612 0.446E-03 0.835233 0.287E-02 0.023284 0.770E-04 401.7069 + 72 -279.603614 0.440E-03 0.835206 0.283E-02 0.023286 0.759E-04 403.6859 + 73 -279.603656 0.436E-03 0.835530 0.281E-02 0.023292 0.751E-04 410.2369 + 74 -279.603620 0.431E-03 0.835262 0.278E-02 0.023287 0.742E-04 413.8716 + 76 -279.603623 0.426E-03 0.835251 0.275E-02 0.023288 0.733E-04 415.4666 + 77 -279.603669 0.423E-03 0.835555 0.273E-02 0.023295 0.728E-04 421.0354 + 78 -279.603768 0.429E-03 0.836049 0.274E-02 0.023315 0.745E-04 422.9416 + 80 -279.603731 0.423E-03 0.835818 0.270E-02 0.023308 0.733E-04 427.5593 + 81 -279.603701 0.419E-03 0.835750 0.267E-02 0.023301 0.728E-04 429.9823 + 82 -279.603676 0.414E-03 0.835602 0.264E-02 0.023296 0.720E-04 432.2609 + 83 -279.603659 0.410E-03 0.835404 0.261E-02 0.023296 0.711E-04 437.0438 + 85 -279.603707 0.406E-03 0.835708 0.259E-02 0.023303 0.705E-04 439.8450 + 86 -279.603696 0.402E-03 0.835739 0.256E-02 0.023299 0.701E-04 443.9492 + 87 -279.603669 0.398E-03 0.835609 0.253E-02 0.023293 0.695E-04 447.0999 + 88 -279.603680 0.394E-03 0.835665 0.250E-02 0.023295 0.687E-04 449.0303 + 89 -279.603709 0.391E-03 0.835911 0.249E-02 0.023298 0.680E-04 451.2661 + 90 -279.603825 0.403E-03 0.836565 0.255E-02 0.023319 0.704E-04 452.3387 + 91 -279.603822 0.399E-03 0.836545 0.252E-02 0.023318 0.696E-04 457.3715 + 92 -279.603850 0.395E-03 0.836723 0.250E-02 0.023323 0.690E-04 461.9811 + 94 -279.603894 0.390E-03 0.836993 0.245E-02 0.023331 0.681E-04 463.2966 + 95 -279.603891 0.386E-03 0.836878 0.243E-02 0.023332 0.674E-04 465.3378 + 96 -279.603890 0.382E-03 0.836861 0.241E-02 0.023333 0.667E-04 466.3776 + 97 -279.603892 0.378E-03 0.836858 0.238E-02 0.023333 0.660E-04 470.6726 + 98 -279.604020 0.396E-03 0.837606 0.247E-02 0.023355 0.690E-04 471.9914 + 99 -279.603990 0.393E-03 0.837331 0.246E-02 0.023353 0.683E-04 474.4331 + 101 -279.604065 0.391E-03 0.837959 0.247E-02 0.023360 0.674E-04 476.0735 + 103 -279.604043 0.384E-03 0.837634 0.244E-02 0.023362 0.662E-04 480.6248 + 104 -279.604035 0.380E-03 0.837648 0.242E-02 0.023360 0.656E-04 484.9020 + 105 -279.604017 0.377E-03 0.837367 0.241E-02 0.023361 0.649E-04 490.2892 + 107 -279.603955 0.371E-03 0.837108 0.238E-02 0.023347 0.639E-04 492.9780 + 109 -279.603883 0.369E-03 0.836662 0.236E-02 0.023335 0.635E-04 495.7186 + 110 -279.603860 0.366E-03 0.836463 0.235E-02 0.023333 0.629E-04 498.2481 + 112 -279.603910 0.363E-03 0.836786 0.233E-02 0.023341 0.623E-04 501.9937 + 113 -279.603931 0.361E-03 0.836963 0.231E-02 0.023343 0.618E-04 505.5199 + 114 -279.603910 0.358E-03 0.836777 0.230E-02 0.023341 0.613E-04 506.6713 + 115 -279.603867 0.358E-03 0.836513 0.229E-02 0.023334 0.611E-04 508.9094 + 117 -279.603954 0.361E-03 0.837214 0.233E-02 0.023345 0.613E-04 510.2301 + 118 -279.603904 0.361E-03 0.836928 0.233E-02 0.023337 0.613E-04 512.0308 + 119 -279.603887 0.359E-03 0.836892 0.231E-02 0.023332 0.610E-04 513.9525 + 120 -279.603911 0.357E-03 0.837012 0.230E-02 0.023336 0.607E-04 518.3844 + 122 -279.603897 0.355E-03 0.836903 0.230E-02 0.023335 0.602E-04 520.9241 + 123 -279.603938 0.355E-03 0.837277 0.231E-02 0.023338 0.599E-04 523.6413 + 124 -279.604001 0.357E-03 0.837683 0.233E-02 0.023348 0.602E-04 528.9971 + 125 -279.604036 0.356E-03 0.837821 0.231E-02 0.023356 0.602E-04 531.6679 + 126 -279.604047 0.354E-03 0.837898 0.230E-02 0.023358 0.598E-04 536.3554 + 127 -279.604015 0.352E-03 0.837699 0.229E-02 0.023353 0.595E-04 538.0144 + 129 -279.604014 0.349E-03 0.837636 0.227E-02 0.023354 0.591E-04 542.6632 + 132 -279.604006 0.341E-03 0.837730 0.222E-02 0.023349 0.579E-04 546.3539 + 134 -279.603988 0.333E-03 0.837395 0.215E-02 0.023352 0.570E-04 547.4740 + 135 -279.603981 0.330E-03 0.837372 0.213E-02 0.023350 0.566E-04 550.3082 + 136 -279.603934 0.331E-03 0.837058 0.214E-02 0.023343 0.567E-04 552.3937 + 137 -279.603928 0.329E-03 0.837050 0.213E-02 0.023342 0.563E-04 555.6010 + 138 -279.603911 0.327E-03 0.836965 0.211E-02 0.023339 0.560E-04 557.6694 + 139 -279.603916 0.325E-03 0.836961 0.210E-02 0.023340 0.556E-04 559.1855 + 140 -279.603900 0.323E-03 0.836787 0.209E-02 0.023339 0.552E-04 562.0471 + 142 -279.603934 0.316E-03 0.836934 0.203E-02 0.023347 0.542E-04 564.3024 + 143 -279.603944 0.314E-03 0.837061 0.202E-02 0.023347 0.538E-04 569.5607 + 145 -279.603974 0.310E-03 0.837380 0.200E-02 0.023348 0.531E-04 571.0258 + 146 -279.603991 0.308E-03 0.837471 0.199E-02 0.023352 0.528E-04 573.7777 + 147 -279.603996 0.306E-03 0.837492 0.198E-02 0.023353 0.525E-04 575.7849 + 149 -279.603977 0.306E-03 0.837380 0.198E-02 0.023349 0.520E-04 580.0073 + 150 -279.603959 0.304E-03 0.837266 0.197E-02 0.023346 0.518E-04 582.9620 + 151 -279.603980 0.303E-03 0.837483 0.197E-02 0.023348 0.515E-04 585.5924 + 152 -279.603988 0.301E-03 0.837625 0.196E-02 0.023347 0.511E-04 587.2326 + 153 -279.604034 0.296E-03 0.837688 0.192E-02 0.023361 0.506E-04 591.4938 + 154 -279.604017 0.295E-03 0.837599 0.191E-02 0.023358 0.504E-04 593.3552 + 155 -279.604017 0.293E-03 0.837549 0.190E-02 0.023360 0.501E-04 595.1444 + 157 -279.603988 0.290E-03 0.837287 0.188E-02 0.023357 0.495E-04 601.2687 + 158 -279.603967 0.289E-03 0.837113 0.188E-02 0.023354 0.493E-04 602.3928 + 161 -279.603925 0.285E-03 0.836825 0.186E-02 0.023348 0.488E-04 607.9842 + 163 -279.603920 0.281E-03 0.836864 0.181E-02 0.023347 0.486E-04 609.5347 + 165 -279.603928 0.278E-03 0.836791 0.179E-02 0.023351 0.481E-04 612.6706 + 168 -279.603875 0.275E-03 0.836451 0.178E-02 0.023342 0.477E-04 615.5334 + 169 -279.603879 0.274E-03 0.836427 0.177E-02 0.023345 0.474E-04 618.2088 + 170 -279.603894 0.272E-03 0.836609 0.176E-02 0.023345 0.472E-04 619.4799 + 171 -279.603891 0.271E-03 0.836571 0.175E-02 0.023345 0.469E-04 624.2270 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.335129808438409E-002 + ------- + +.. >>>>> [ RES MEM : 4.261333 GB ] [ VIRT MEM : 15.625473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1087.597569 s ] [ CPU TIME: 125557.816437 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.232025 GB ] [ VIRT MEM : 15.593243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1087.633996 s ] [ CPU TIME: 125562.480656 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8487857404155110 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.46719779 +# PT2 -0.13671314 0.00026720 +# rPT2 -0.13359356 0.00026111 +# +# E+PT2 -279.60391093 0.00026720 +# E+rPT2 -279.60079135 0.00026111 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.791527997166243E-003 + E = -279.467197790879 + Variance = 0.836590131565485 +/- 1.733350064662027E-003 + PT norm = 0.152811315302186 +/- 1.504816633473733E-004 + PT2 = -0.136713140894496 +/- 2.672038608975461E-004 + rPT2 = -0.133593557901778 +/- 2.611066809586563E-004 + E+PT2 = -279.603910931773 +/- 2.672038608975461E-004 + E+rPT2 = -279.600791348780 +/- 2.611066809586563E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.43784689445 + Vee = 305.753496921469 + Vecp = 0.000000000000000E+000 + T = 279.109425767184 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1438 -279.62655880 + -0.1552 -279.63627415 + -0.1743 -279.63474405 + -0.2060 -279.63477449 + -0.2543 -279.63033247 + -0.3119 -279.62801999 + -0.3741 -279.62627434 + =========== =================== + +* Number of unique alpha determinants 183499 +* Number of unique beta determinants 183538 + +.. >>>>> [ RES MEM : 3.386837 GB ] [ VIRT MEM : 15.091286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1097.064885 s ] [ CPU TIME: 126596.003886 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 2621440 +* Number of threads for diagonalization 128 +* Memory(Gb) 4.635397415608168 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4671977909 0.004792 0.239E-02 + 1 -279.4783602347 0.005307 0.138E-03 + 2 -279.4785918243 0.005380 0.140E-04 + 3 -279.4786329621 0.005491 0.277E-05 + 4 -279.4786403421 0.005544 0.463E-06 + 5 -279.4786416595 0.005555 0.872E-07 + 6 -279.4786419027 0.005560 0.149E-07 + 7 -279.4786419493 0.005563 0.314E-08 + 8 -279.4786419581 0.005564 0.479E-09 + 9 -279.4786419596 0.005565 0.751E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.073631 GB ] [ VIRT MEM : 18.671040 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1149.200143 s ] [ CPU TIME: 132523.449393 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.456398 GB ] [ VIRT MEM : 15.147587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1149.426659 s ] [ CPU TIME: 132542.922582 s ] <<<<< .. + +* Energy of state 1 -279.4786419595940 +* S^2 of state 1 0.5565131395809180E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.439350 GB ] [ VIRT MEM : 15.147587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.539765 s ] [ CPU TIME: 132739.548824 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.498554 GB ] [ VIRT MEM : 15.193565 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1163.498222 s ] [ CPU TIME: 132843.925011 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -279.4786419595940 + +.. >>>>> [ RES MEM : 3.850624 GB ] [ VIRT MEM : 15.572483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.385586 s ] [ CPU TIME: 132955.729001 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.851234 GB ] [ VIRT MEM : 15.572483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.425643 s ] [ CPU TIME: 132960.856328 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 +* Number of tasks 3230908 +* Number of fragmented tasks 27738 +* Number of threads for PT2 128 +* Memory (Gb) 50.31263124566525 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.608121 0.201E-02 0.809619 0.157E-01 0.021595 0.309E-03 131.4590 + 4 -279.607401 0.156E-02 0.805800 0.113E-01 0.021445 0.264E-03 167.4500 + 5 -279.607941 0.126E-02 0.810344 0.967E-02 0.021499 0.198E-03 208.1760 + 6 -279.605859 0.242E-02 0.794663 0.182E-01 0.021241 0.320E-03 238.3892 + 7 -279.605582 0.205E-02 0.793042 0.153E-01 0.021185 0.274E-03 270.0874 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0.340E-03 0.795993 0.220E-02 0.021208 0.567E-04 1733.5597 + 194 -279.605999 0.341E-03 0.796573 0.220E-02 0.021220 0.568E-04 1738.0765 + 196 -279.605954 0.339E-03 0.796335 0.219E-02 0.021211 0.566E-04 1740.0012 + 197 -279.605972 0.338E-03 0.796460 0.218E-02 0.021214 0.564E-04 1744.1528 + 198 -279.605952 0.336E-03 0.796352 0.217E-02 0.021210 0.562E-04 1748.9623 + 199 -279.605967 0.335E-03 0.796441 0.216E-02 0.021213 0.559E-04 1755.5484 + 203 -279.605986 0.331E-03 0.796540 0.213E-02 0.021216 0.553E-04 1763.0151 + 206 -279.605976 0.327E-03 0.796532 0.211E-02 0.021213 0.547E-04 1771.7163 + 208 -279.605933 0.325E-03 0.796156 0.211E-02 0.021210 0.541E-04 1777.0165 + 213 -279.605882 0.319E-03 0.795758 0.207E-02 0.021202 0.531E-04 1778.9786 + 214 -279.605894 0.318E-03 0.795837 0.206E-02 0.021204 0.529E-04 1784.1067 + 215 -279.605883 0.317E-03 0.795768 0.205E-02 0.021202 0.526E-04 1787.4599 + 216 -279.605865 0.316E-03 0.795686 0.205E-02 0.021199 0.525E-04 1796.9739 + 218 -279.605857 0.313E-03 0.795614 0.203E-02 0.021198 0.521E-04 1801.3031 + 221 -279.605927 0.316E-03 0.795965 0.204E-02 0.021212 0.527E-04 1810.9178 + 222 -279.605908 0.315E-03 0.795878 0.203E-02 0.021208 0.526E-04 1812.5127 + 223 -279.605942 0.314E-03 0.796093 0.202E-02 0.021213 0.527E-04 1815.5443 + 224 -279.605936 0.313E-03 0.796112 0.201E-02 0.021211 0.525E-04 1818.4118 + 226 -279.605904 0.311E-03 0.795912 0.200E-02 0.021206 0.522E-04 1819.7213 + 228 -279.605911 0.309E-03 0.795866 0.198E-02 0.021209 0.519E-04 1826.6003 + 229 -279.605948 0.310E-03 0.796043 0.198E-02 0.021217 0.522E-04 1834.7280 + 230 -279.605935 0.309E-03 0.796025 0.197E-02 0.021213 0.520E-04 1839.3162 + 232 -279.605923 0.306E-03 0.795945 0.196E-02 0.021212 0.516E-04 1844.6217 + 235 -279.605954 0.305E-03 0.796056 0.194E-02 0.021219 0.514E-04 1851.0952 + 236 -279.605936 0.304E-03 0.795967 0.194E-02 0.021215 0.513E-04 1852.5729 + 237 -279.605963 0.304E-03 0.796124 0.193E-02 0.021219 0.513E-04 1856.1605 + 239 -279.605974 0.301E-03 0.796208 0.192E-02 0.021221 0.509E-04 1860.0595 + 242 -279.606033 0.299E-03 0.796553 0.191E-02 0.021231 0.503E-04 1862.2816 + 243 -279.606027 0.298E-03 0.796518 0.190E-02 0.021230 0.501E-04 1864.8579 + 244 -279.606001 0.298E-03 0.796377 0.190E-02 0.021225 0.501E-04 1869.0152 + 245 -279.605989 0.297E-03 0.796322 0.189E-02 0.021222 0.500E-04 1871.3019 + 247 -279.606028 0.297E-03 0.796568 0.189E-02 0.021229 0.501E-04 1877.4328 + 248 -279.606027 0.296E-03 0.796591 0.188E-02 0.021228 0.499E-04 1880.3970 + 251 -279.606053 0.294E-03 0.796789 0.187E-02 0.021232 0.495E-04 1885.4553 + 252 -279.606053 0.293E-03 0.796780 0.187E-02 0.021232 0.493E-04 1888.8255 + 254 -279.606073 0.291E-03 0.796964 0.186E-02 0.021234 0.490E-04 1896.4207 + 255 -279.606049 0.291E-03 0.796829 0.185E-02 0.021230 0.490E-04 1900.9092 + 258 -279.606031 0.289E-03 0.796729 0.184E-02 0.021227 0.485E-04 1905.5170 + 259 -279.606003 0.289E-03 0.796574 0.184E-02 0.021222 0.486E-04 1909.2174 + 260 -279.606025 0.289E-03 0.796739 0.184E-02 0.021225 0.485E-04 1912.5640 + 261 -279.606036 0.288E-03 0.796791 0.183E-02 0.021227 0.484E-04 1915.4539 + 263 -279.606022 0.286E-03 0.796730 0.182E-02 0.021224 0.481E-04 1921.9926 + 265 -279.606028 0.284E-03 0.796769 0.180E-02 0.021225 0.478E-04 1929.2031 + 266 -279.606044 0.283E-03 0.796873 0.180E-02 0.021228 0.476E-04 1932.6785 + 267 -279.606117 0.291E-03 0.797292 0.184E-02 0.021240 0.491E-04 1936.0229 + 268 -279.606088 0.291E-03 0.797098 0.184E-02 0.021236 0.491E-04 1937.1137 + 270 -279.606081 0.289E-03 0.797028 0.183E-02 0.021235 0.488E-04 1944.1713 + 272 -279.606084 0.287E-03 0.797065 0.182E-02 0.021235 0.485E-04 1950.9856 + 275 -279.606048 0.286E-03 0.796832 0.181E-02 0.021230 0.483E-04 1953.3391 + 276 -279.606015 0.287E-03 0.796625 0.181E-02 0.021224 0.485E-04 1958.6220 + 277 -279.605996 0.286E-03 0.796503 0.181E-02 0.021221 0.484E-04 1962.3121 + 278 -279.606008 0.287E-03 0.796491 0.181E-02 0.021225 0.485E-04 1964.6166 + 281 -279.606018 0.285E-03 0.796515 0.180E-02 0.021228 0.482E-04 1973.1777 + 284 -279.606045 0.283E-03 0.796727 0.179E-02 0.021232 0.478E-04 1975.7702 + 286 -279.606055 0.282E-03 0.796784 0.179E-02 0.021233 0.475E-04 1985.7529 + 290 -279.606073 0.280E-03 0.796933 0.177E-02 0.021235 0.471E-04 1989.0860 + 291 -279.606069 0.279E-03 0.796902 0.177E-02 0.021235 0.469E-04 1992.1203 + 293 -279.606080 0.277E-03 0.796956 0.176E-02 0.021236 0.467E-04 1997.9331 + 294 -279.606072 0.277E-03 0.796877 0.176E-02 0.021236 0.465E-04 2006.9062 + 298 -279.606043 0.275E-03 0.796702 0.174E-02 0.021231 0.461E-04 2012.2631 + 300 -279.606035 0.274E-03 0.796666 0.174E-02 0.021230 0.461E-04 2014.2279 + 301 -279.606039 0.273E-03 0.796666 0.173E-02 0.021231 0.460E-04 2022.2368 + 303 -279.606019 0.272E-03 0.796534 0.173E-02 0.021228 0.457E-04 2030.9472 + 307 -279.606058 0.270E-03 0.796721 0.171E-02 0.021236 0.453E-04 2032.2065 + 308 -279.606050 0.269E-03 0.796665 0.171E-02 0.021235 0.452E-04 2037.2889 + 310 -279.606061 0.268E-03 0.796734 0.170E-02 0.021236 0.450E-04 2043.0804 + 311 -279.606059 0.267E-03 0.796752 0.169E-02 0.021235 0.448E-04 2047.1567 + 312 -279.606046 0.266E-03 0.796664 0.169E-02 0.021233 0.447E-04 2053.8881 + 317 -279.606042 0.263E-03 0.796667 0.167E-02 0.021232 0.443E-04 2057.3070 + 318 -279.606022 0.263E-03 0.796542 0.167E-02 0.021229 0.443E-04 2060.0274 + 319 -279.606018 0.262E-03 0.796546 0.166E-02 0.021227 0.442E-04 2063.8602 + 321 -279.606013 0.260E-03 0.796497 0.165E-02 0.021227 0.439E-04 2067.8261 + 322 -279.605969 0.257E-03 0.796153 0.163E-02 0.021222 0.433E-04 2075.0966 + 326 -279.605961 0.256E-03 0.796132 0.163E-02 0.021220 0.431E-04 2077.3396 + 328 -279.605958 0.255E-03 0.796133 0.162E-02 0.021219 0.429E-04 2080.4692 + 329 -279.605962 0.254E-03 0.796170 0.161E-02 0.021219 0.428E-04 2091.1235 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.122016246169332E-002 + ------- + +.. >>>>> [ RES MEM : 4.165043 GB ] [ VIRT MEM : 15.598511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3268.323855 s ] [ CPU TIME: 400038.389843 s ] <<<<< .. + +* Number of generators 2621437 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.165043 GB ] [ VIRT MEM : 15.598511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3268.376127 s ] [ CPU TIME: 400045.079967 s ] <<<<< .. + +* Number of selectors 2621437 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8592720910404041 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.47864196 +# PT2 -0.12733202 0.00025041 +# rPT2 -0.12468615 0.00024521 +# +# E+PT2 -279.60597397 0.00025041 +# E+rPT2 -279.60332811 0.00024521 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 5.565131395809180E-003 + E = -279.478641959594 + Variance = 0.796277246289965 +/- 1.593424711342112E-003 + PT norm = 0.145671419508747 +/- 1.447514847527448E-004 + PT2 = -0.127332015391825 +/- 2.504148249131576E-004 + rPT2 = -0.124686154927539 +/- 2.452113991849930E-004 + E+PT2 = -279.605973974986 +/- 2.504148249131576E-004 + E+rPT2 = -279.603328114522 +/- 2.452113991849930E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.44856641296 + Vee = 305.728332750122 + Vecp = 0.000000000000000E+000 + T = 279.133865288329 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1336 -279.63883785 + -0.1438 -279.63243096 + -0.1552 -279.63601462 + -0.1743 -279.63502326 + -0.2060 -279.63492211 + -0.2543 -279.63108244 + -0.3119 -279.62882898 + =========== =================== + +* Number of unique alpha determinants 296113 +* Number of unique beta determinants 296087 + +.. >>>>> [ RES MEM : 4.520576 GB ] [ VIRT MEM : 16.693619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3291.228316 s ] [ CPU TIME: 402391.388135 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 5242880 +* Number of threads for diagonalization 128 +* Memory(Gb) 8.898171164095402 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4786419596 0.005565 0.231E-02 + 1 -279.4898648302 0.006003 0.248E-03 + 2 -279.4901178671 0.006064 0.129E-04 + 3 -279.4901584486 0.006173 0.206E-05 + 4 -279.4901642951 0.006211 0.379E-06 + 5 -279.4901653698 0.006213 0.695E-07 + 6 -279.4901655739 0.006211 0.133E-07 + 7 -279.4901656133 0.006210 0.266E-08 + 8 -279.4901656207 0.006210 0.431E-09 + 9 -279.4901656221 0.006210 0.806E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.181602 GB ] [ VIRT MEM : 24.169346 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3436.542504 s ] [ CPU TIME: 418058.762186 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.947182 GB ] [ VIRT MEM : 17.122456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3436.992701 s ] [ CPU TIME: 418072.444098 s ] <<<<< .. + +* Energy of state 1 -279.4901656220979 +* S^2 of state 1 0.6209687527392290E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.934162 GB ] [ VIRT MEM : 17.122456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3464.415434 s ] [ CPU TIME: 418417.462072 s ] <<<<< .. + +* Number of generators 5242872 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.018002 GB ] [ VIRT MEM : 17.193737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3465.943946 s ] [ CPU TIME: 418556.955641 s ] <<<<< .. + +* Number of selectors 5242872 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -279.4901656220979 + +.. >>>>> [ RES MEM : 5.723022 GB ] [ VIRT MEM : 17.951561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3468.033561 s ] [ CPU TIME: 418813.376249 s ] <<<<< .. + +* Number of generators 5242872 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.724754 GB ] [ VIRT MEM : 17.951561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3468.133432 s ] [ CPU TIME: 418813.475980 s ] <<<<< .. + +* Number of selectors 5242872 +* pt2_n_tasks_max 525 +* Number of tasks 6220298 +* Number of fragmented tasks 28484 +* Number of threads for PT2 128 +* Memory (Gb) 51.79084918439388 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.605793 0.275E-02 0.741826 0.228E-01 0.018768 0.316E-03 389.1809 + 4 -279.604738 0.218E-02 0.736163 0.165E-01 0.018567 0.306E-03 491.8103 + 5 -279.604913 0.170E-02 0.738617 0.130E-01 0.018565 0.235E-03 593.6410 + 6 -279.605114 0.139E-02 0.737911 0.104E-01 0.018651 0.212E-03 698.0676 + 7 -279.606453 0.182E-02 0.745507 0.118E-01 0.018885 0.302E-03 793.6684 + 8 -279.605057 0.211E-02 0.736190 0.138E-01 0.018673 0.340E-03 882.4940 + 9 -279.605042 0.185E-02 0.735228 0.122E-01 0.018693 0.299E-03 983.2847 + 10 -279.605728 0.180E-02 0.738941 0.115E-01 0.018824 0.298E-03 996.9530 + 11 -279.605799 0.163E-02 0.739854 0.104E-01 0.018821 0.269E-03 1038.9246 + 12 -279.606051 0.150E-02 0.741331 0.964E-02 0.018864 0.249E-03 1115.7643 + 13 -279.606044 0.138E-02 0.741503 0.885E-02 0.018852 0.229E-03 1159.5570 + 14 -279.605902 0.128E-02 0.741587 0.818E-02 0.018801 0.218E-03 1234.2323 + 15 -279.605891 0.119E-02 0.742150 0.762E-02 0.018788 0.203E-03 1301.9243 + 17 -279.605777 0.108E-02 0.741816 0.679E-02 0.018754 0.187E-03 1315.0372 + 18 -279.606177 0.109E-02 0.744293 0.687E-02 0.018821 0.189E-03 1379.3961 + 19 -279.606128 0.104E-02 0.744140 0.650E-02 0.018810 0.179E-03 1458.0504 + 20 -279.606309 0.998E-03 0.745950 0.643E-02 0.018824 0.171E-03 1540.5926 + 21 -279.606761 0.105E-02 0.748645 0.669E-02 0.018898 0.178E-03 1555.1449 + 22 -279.606842 0.998E-03 0.748991 0.636E-02 0.018912 0.168E-03 1590.4892 + 23 -279.606927 0.957E-03 0.748701 0.608E-02 0.018948 0.165E-03 1619.8904 + 24 -279.606954 0.916E-03 0.749061 0.583E-02 0.018945 0.158E-03 1654.2220 + 25 -279.606760 0.900E-03 0.747952 0.570E-02 0.018909 0.156E-03 1671.6303 + 26 -279.606798 0.865E-03 0.748100 0.548E-02 0.018917 0.150E-03 1690.3440 + 27 -279.606957 0.850E-03 0.748633 0.532E-02 0.018954 0.148E-03 1762.7726 + 28 -279.606899 0.821E-03 0.748583 0.512E-02 0.018937 0.144E-03 1836.9097 + 29 -279.606775 0.802E-03 0.747642 0.503E-02 0.018920 0.140E-03 1903.6077 + 30 -279.606885 0.782E-03 0.748446 0.493E-02 0.018934 0.136E-03 1972.1346 + 31 -279.607404 0.915E-03 0.751442 0.566E-02 0.019025 0.158E-03 1984.1373 + 32 -279.607420 0.885E-03 0.751811 0.549E-02 0.019024 0.153E-03 2056.8943 + 33 -279.607664 0.893E-03 0.753647 0.564E-02 0.019055 0.152E-03 2086.9523 + 34 -279.607788 0.879E-03 0.754441 0.556E-02 0.019073 0.149E-03 2155.6658 + 35 -279.607698 0.858E-03 0.753960 0.541E-02 0.019054 0.146E-03 2187.3784 + 36 -279.607718 0.834E-03 0.754024 0.526E-02 0.019058 0.142E-03 2223.0625 + 37 -279.607827 0.819E-03 0.754825 0.519E-02 0.019075 0.139E-03 2246.0530 + 38 -279.607651 0.817E-03 0.753720 0.517E-02 0.019046 0.138E-03 2271.0896 + 39 -279.607527 0.805E-03 0.752672 0.515E-02 0.019032 0.136E-03 2285.4214 + 40 -279.607540 0.785E-03 0.752697 0.502E-02 0.019035 0.132E-03 2307.4985 + 41 -279.607672 0.776E-03 0.753794 0.501E-02 0.019051 0.130E-03 2365.0300 + 42 -279.607492 0.775E-03 0.752422 0.499E-02 0.019028 0.130E-03 2425.8908 + 43 -279.607417 0.760E-03 0.751684 0.492E-02 0.019023 0.127E-03 2498.4610 + 44 -279.607406 0.743E-03 0.751580 0.481E-02 0.019021 0.124E-03 2503.2717 + 45 -279.607372 0.727E-03 0.751238 0.471E-02 0.019019 0.121E-03 2522.3866 + 46 -279.607278 0.711E-03 0.750806 0.462E-02 0.018999 0.118E-03 2528.5770 + 47 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0.175E-02 0.019134 0.454E-04 5028.3329 + 270 -279.607772 0.271E-03 0.751965 0.175E-02 0.019132 0.455E-04 5039.2761 + 271 -279.607779 0.271E-03 0.752020 0.174E-02 0.019133 0.453E-04 5045.1545 + 272 -279.607777 0.270E-03 0.751984 0.174E-02 0.019132 0.452E-04 5057.2512 + 274 -279.607764 0.268E-03 0.751915 0.173E-02 0.019130 0.449E-04 5060.3830 + 275 -279.607745 0.267E-03 0.751805 0.172E-02 0.019127 0.448E-04 5071.4252 + 276 -279.607748 0.266E-03 0.751836 0.172E-02 0.019126 0.447E-04 5072.9975 + 277 -279.607744 0.266E-03 0.751788 0.171E-02 0.019126 0.445E-04 5081.8582 + 278 -279.607759 0.265E-03 0.751809 0.171E-02 0.019131 0.445E-04 5086.5636 + 279 -279.607779 0.265E-03 0.751943 0.170E-02 0.019133 0.445E-04 5090.5681 + 281 -279.607784 0.263E-03 0.752003 0.169E-02 0.019134 0.442E-04 5101.8768 + 282 -279.607784 0.262E-03 0.752005 0.169E-02 0.019134 0.440E-04 5107.3351 + 283 -279.607775 0.261E-03 0.751941 0.168E-02 0.019132 0.439E-04 5108.9436 + 284 -279.607751 0.261E-03 0.751744 0.169E-02 0.019130 0.438E-04 5119.7182 + 287 -279.607724 0.260E-03 0.751560 0.168E-02 0.019125 0.436E-04 5133.8006 + 288 -279.607716 0.259E-03 0.751507 0.168E-02 0.019124 0.435E-04 5139.4413 + 289 -279.607688 0.260E-03 0.751313 0.168E-02 0.019120 0.435E-04 5143.8027 + 290 -279.607716 0.261E-03 0.751488 0.168E-02 0.019124 0.436E-04 5148.6201 + 291 -279.607742 0.263E-03 0.751595 0.170E-02 0.019130 0.438E-04 5152.7335 + 292 -279.607762 0.263E-03 0.751713 0.170E-02 0.019134 0.438E-04 5164.0717 + 293 -279.607792 0.264E-03 0.751905 0.171E-02 0.019138 0.440E-04 5172.6414 + 294 -279.607775 0.263E-03 0.751783 0.170E-02 0.019136 0.439E-04 5177.2825 + 296 -279.607774 0.262E-03 0.751801 0.169E-02 0.019135 0.436E-04 5190.8861 + 297 -279.607776 0.261E-03 0.751829 0.169E-02 0.019135 0.435E-04 5198.1521 + 298 -279.607762 0.260E-03 0.751735 0.169E-02 0.019133 0.434E-04 5206.5269 + 299 -279.607750 0.260E-03 0.751690 0.168E-02 0.019131 0.433E-04 5215.7125 + 300 -279.607749 0.259E-03 0.751659 0.168E-02 0.019131 0.432E-04 5220.9384 + 301 -279.607745 0.258E-03 0.751662 0.167E-02 0.019130 0.430E-04 5222.3174 + 302 -279.607741 0.257E-03 0.751648 0.166E-02 0.019129 0.429E-04 5230.6770 + 303 -279.607717 0.257E-03 0.751461 0.167E-02 0.019126 0.429E-04 5235.5834 + 305 -279.607692 0.257E-03 0.751340 0.167E-02 0.019121 0.428E-04 5246.5206 + 306 -279.607704 0.256E-03 0.751415 0.166E-02 0.019123 0.427E-04 5250.6376 + 307 -279.607699 0.256E-03 0.751415 0.166E-02 0.019121 0.426E-04 5259.2435 + 308 -279.607732 0.257E-03 0.751607 0.166E-02 0.019127 0.428E-04 5264.5784 + 310 -279.607726 0.257E-03 0.751585 0.166E-02 0.019125 0.429E-04 5279.5882 + 311 -279.607739 0.257E-03 0.751635 0.166E-02 0.019128 0.428E-04 5288.8931 + 312 -279.607737 0.256E-03 0.751598 0.165E-02 0.019128 0.427E-04 5293.3978 + 313 -279.607735 0.255E-03 0.751610 0.165E-02 0.019127 0.426E-04 5300.6347 + 314 -279.607720 0.255E-03 0.751505 0.164E-02 0.019125 0.425E-04 5307.4626 + 316 -279.607718 0.254E-03 0.751506 0.164E-02 0.019124 0.424E-04 5316.8763 + 317 -279.607717 0.253E-03 0.751501 0.163E-02 0.019124 0.422E-04 5321.8624 + 318 -279.607721 0.252E-03 0.751538 0.163E-02 0.019124 0.421E-04 5328.3739 + 319 -279.607739 0.252E-03 0.751670 0.163E-02 0.019127 0.420E-04 5334.1732 + 320 -279.607748 0.252E-03 0.751735 0.162E-02 0.019128 0.419E-04 5336.7559 + 321 -279.607755 0.251E-03 0.751796 0.162E-02 0.019129 0.418E-04 5343.2704 + 322 -279.607745 0.250E-03 0.751720 0.162E-02 0.019128 0.417E-04 5351.3651 + 323 -279.607734 0.250E-03 0.751647 0.161E-02 0.019126 0.416E-04 5357.4126 + 324 -279.607736 0.249E-03 0.751673 0.161E-02 0.019126 0.415E-04 5360.6750 + 325 -279.607755 0.249E-03 0.751811 0.161E-02 0.019128 0.414E-04 5365.5143 + 327 -279.607713 0.249E-03 0.751535 0.161E-02 0.019122 0.414E-04 5371.8159 + 328 -279.607710 0.249E-03 0.751530 0.161E-02 0.019121 0.413E-04 5380.6510 + 329 -279.607688 0.249E-03 0.751403 0.161E-02 0.019117 0.414E-04 5391.2619 + 330 -279.607693 0.248E-03 0.751421 0.160E-02 0.019118 0.412E-04 5394.0092 + 331 -279.607693 0.247E-03 0.751548 0.160E-02 0.019115 0.411E-04 5404.6239 + 333 -279.607714 0.246E-03 0.751696 0.159E-02 0.019118 0.409E-04 5409.1608 + 335 -279.607721 0.245E-03 0.751771 0.158E-02 0.019118 0.407E-04 5427.4888 + 340 -279.607707 0.243E-03 0.751659 0.157E-02 0.019117 0.403E-04 5428.6779 + 341 -279.607710 0.242E-03 0.751681 0.156E-02 0.019117 0.402E-04 5432.7092 + 342 -279.607671 0.244E-03 0.751426 0.158E-02 0.019111 0.405E-04 5438.6890 + 343 -279.607672 0.244E-03 0.751441 0.157E-02 0.019111 0.404E-04 5449.2431 + 344 -279.607665 0.243E-03 0.751389 0.157E-02 0.019110 0.403E-04 5451.4746 + 346 -279.607657 0.242E-03 0.751384 0.156E-02 0.019108 0.401E-04 5462.2212 + 347 -279.607649 0.241E-03 0.751318 0.156E-02 0.019107 0.400E-04 5472.6124 + 349 -279.607663 0.240E-03 0.751411 0.156E-02 0.019109 0.398E-04 5479.2781 + 350 -279.607665 0.240E-03 0.751433 0.155E-02 0.019109 0.397E-04 5488.0155 + 351 -279.607669 0.239E-03 0.751462 0.155E-02 0.019110 0.396E-04 5491.7147 + 352 -279.607656 0.239E-03 0.751358 0.155E-02 0.019108 0.395E-04 5500.9703 + 353 -279.607646 0.238E-03 0.751277 0.154E-02 0.019107 0.394E-04 5505.0125 + 355 -279.607611 0.237E-03 0.751056 0.154E-02 0.019101 0.392E-04 5507.6136 + 356 -279.607598 0.237E-03 0.750986 0.154E-02 0.019099 0.392E-04 5509.5176 + 357 -279.607592 0.236E-03 0.750967 0.153E-02 0.019097 0.391E-04 5520.8304 + 359 -279.607586 0.236E-03 0.750937 0.153E-02 0.019096 0.390E-04 5529.8434 + 360 -279.607594 0.236E-03 0.750988 0.153E-02 0.019097 0.389E-04 5536.3239 + 361 -279.607590 0.235E-03 0.750989 0.152E-02 0.019096 0.388E-04 5545.3696 + 362 -279.607581 0.234E-03 0.750938 0.152E-02 0.019094 0.387E-04 5549.5918 + 363 -279.607577 0.234E-03 0.750875 0.152E-02 0.019095 0.386E-04 5559.9452 + 364 -279.607570 0.233E-03 0.750827 0.152E-02 0.019094 0.385E-04 5562.4293 + 367 -279.607567 0.232E-03 0.750780 0.151E-02 0.019094 0.384E-04 5563.7154 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.909628079844335E-002 + ------- + +.. >>>>> [ RES MEM : 11.169945 GB ] [ VIRT MEM : 23.257458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9054.480192 s ] [ CPU TIME: 1129127.902023 s ] <<<<< .. + +* Number of generators 5242872 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.169945 GB ] [ VIRT MEM : 23.257458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9054.582637 s ] [ CPU TIME: 1129128.004322 s ] <<<<< .. + +* Number of selectors 5242872 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8702619662601883 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.49016562 +# PT2 -0.11741555 0.00023202 +# rPT2 -0.11521537 0.00022767 +# +# E+PT2 -279.60758117 0.00023202 +# E+rPT2 -279.60538099 0.00022767 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 6.209687527392290E-003 + E = -279.490165622098 + Variance = 0.750871755838715 +/- 1.505313645602901E-003 + PT norm = 0.138189293356770 +/- 1.388040556572521E-004 + PT2 = -0.117415550276349 +/- 2.320223822250203E-004 + rPT2 = -0.115215365308129 +/- 2.276746433057679E-004 + E+PT2 = -279.607581172374 +/- 2.320223822250203E-004 + E+rPT2 = -279.605380987406 +/- 2.276746433057679E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.46288310156 + Vee = 305.705741102198 + Vecp = 0.000000000000000E+000 + T = 279.159249962349 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1247 -279.63035488 + -0.1336 -279.63421493 + -0.1438 -279.63237046 + -0.1552 -279.63473965 + -0.1743 -279.63449719 + -0.2060 -279.63463001 + -0.2543 -279.63145379 + =========== =================== + +* Number of unique alpha determinants 482953 +* Number of unique beta determinants 483329 + +.. >>>>> [ RES MEM : 7.452496 GB ] [ VIRT MEM : 20.137604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9123.541715 s ] [ CPU TIME: 1136538.911886 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 10485760 +* Number of threads for diagonalization 128 +* Memory(Gb) 17.22460559755564 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4901656221 0.006210 0.229E-02 + 1 -279.5018059663 0.006487 0.236E-03 + 2 -279.5020499570 0.006528 0.114E-04 + 3 -279.5020859724 0.006619 0.170E-05 + 4 -279.5020908478 0.006650 0.279E-06 + 5 -279.5020916438 0.006647 0.439E-07 + 6 -279.5020917740 0.006642 0.820E-08 + 7 -279.5020917981 0.006639 0.164E-08 + 8 -279.5020918030 0.006637 0.343E-09 + 9 -279.5020918041 0.006636 0.799E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.796272 GB ] [ VIRT MEM : 34.078415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9625.763414 s ] [ CPU TIME: 1192200.139081 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.249340 GB ] [ VIRT MEM : 19.898708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9626.757002 s ] [ CPU TIME: 1192203.900055 s ] <<<<< .. + +* Energy of state 1 -279.5020918041081 +* S^2 of state 1 0.6636265444681995E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.240696 GB ] [ VIRT MEM : 19.898708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9677.427001 s ] [ CPU TIME: 1192734.104807 s ] <<<<< .. + +* Number of generators 10485747 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.860275 GB ] [ VIRT MEM : 18.803539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9681.030674 s ] [ CPU TIME: 1192978.383176 s ] <<<<< .. + +* Number of selectors 10485747 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5020918041081 + +.. >>>>> [ RES MEM : 8.506573 GB ] [ VIRT MEM : 20.561371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9686.908706 s ] [ CPU TIME: 1193613.001652 s ] <<<<< .. + +* Number of generators 10485747 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.506573 GB ] [ VIRT MEM : 20.561371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9687.120369 s ] [ CPU TIME: 1193613.213167 s ] <<<<< .. + +* Number of selectors 10485747 +* pt2_n_tasks_max 870 +* Number of tasks 11913108 +* Number of fragmented tasks 28961 +* Number of threads for PT2 128 +* Memory (Gb) 52.38540827739984 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.603212 0.339E-02 0.665084 0.225E-01 0.015962 0.536E-03 785.4974 + 4 -279.605773 0.361E-02 0.679757 0.221E-01 0.016411 0.609E-03 987.4988 + 5 -279.605617 0.270E-02 0.677129 0.166E-01 0.016422 0.455E-03 1180.7039 + 6 -279.607532 0.296E-02 0.688536 0.181E-01 0.016754 0.504E-03 1388.5399 + 7 -279.607789 0.250E-02 0.690342 0.153E-01 0.016798 0.424E-03 1550.0311 + 8 -279.607897 0.216E-02 0.689487 0.132E-01 0.016857 0.372E-03 1750.4726 + 9 -279.607934 0.189E-02 0.689851 0.116E-01 0.016856 0.327E-03 1937.4695 + 10 -279.607564 0.173E-02 0.688049 0.105E-01 0.016785 0.300E-03 1961.2745 + 11 -279.607411 0.157E-02 0.687433 0.947E-02 0.016748 0.273E-03 2005.5507 + 12 -279.607311 0.143E-02 0.687621 0.863E-02 0.016714 0.252E-03 2174.7928 + 13 -279.607089 0.133E-02 0.687001 0.795E-02 0.016657 0.239E-03 2258.2531 + 14 -279.606989 0.124E-02 0.686741 0.735E-02 0.016635 0.222E-03 2395.3064 + 15 -279.607324 0.120E-02 0.689478 0.738E-02 0.016674 0.210E-03 2513.1984 + 16 -279.607918 0.127E-02 0.693481 0.801E-02 0.016766 0.218E-03 2530.9791 + 17 -279.607953 0.120E-02 0.693347 0.751E-02 0.016785 0.206E-03 2579.6012 + 18 -279.608372 0.121E-02 0.696415 0.773E-02 0.016845 0.203E-03 2700.1854 + 19 -279.608465 0.114E-02 0.696783 0.731E-02 0.016865 0.193E-03 2857.6583 + 20 -279.608633 0.110E-02 0.698198 0.712E-02 0.016888 0.185E-03 3032.1972 + 21 -279.608592 0.105E-02 0.698252 0.677E-02 0.016875 0.176E-03 3063.1304 + 22 -279.608565 0.999E-03 0.697898 0.646E-02 0.016874 0.168E-03 3131.9391 + 23 -279.608700 0.968E-03 0.698120 0.618E-02 0.016911 0.166E-03 3193.4501 + 24 -279.608551 0.939E-03 0.697425 0.596E-02 0.016883 0.162E-03 3298.7538 + 25 -279.608608 0.902E-03 0.697739 0.572E-02 0.016894 0.155E-03 3354.2099 + 26 -279.608334 0.910E-03 0.695672 0.588E-02 0.016856 0.154E-03 3387.3626 + 27 -279.608754 0.972E-03 0.698502 0.633E-02 0.016919 0.161E-03 3534.2565 + 28 -279.608712 0.938E-03 0.698616 0.610E-02 0.016903 0.156E-03 3688.0756 + 29 -279.608802 0.910E-03 0.698804 0.588E-02 0.016927 0.153E-03 3829.7658 + 30 -279.608764 0.879E-03 0.698482 0.569E-02 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0.242E-03 0.701626 0.157E-02 0.016992 0.396E-04 12304.3983 + 459 -279.609203 0.242E-03 0.701480 0.157E-02 0.016988 0.396E-04 12319.9076 + 462 -279.609230 0.242E-03 0.701716 0.157E-02 0.016991 0.395E-04 12345.8947 + 463 -279.609231 0.241E-03 0.701716 0.156E-02 0.016991 0.394E-04 12352.3407 + 465 -279.609215 0.241E-03 0.701598 0.156E-02 0.016989 0.393E-04 12360.0030 + 466 -279.609227 0.238E-03 0.701665 0.154E-02 0.016991 0.390E-04 12367.5769 + 467 -279.609218 0.238E-03 0.701586 0.154E-02 0.016990 0.390E-04 12380.2877 + 469 -279.609218 0.237E-03 0.701578 0.153E-02 0.016990 0.388E-04 12388.3199 + 471 -279.609218 0.236E-03 0.701538 0.153E-02 0.016991 0.387E-04 12392.7415 + 472 -279.609215 0.236E-03 0.701531 0.152E-02 0.016991 0.386E-04 12398.6098 + 473 -279.609215 0.235E-03 0.701534 0.152E-02 0.016990 0.385E-04 12416.0020 + 474 -279.609226 0.235E-03 0.701601 0.152E-02 0.016992 0.385E-04 12427.8103 + 475 -279.609226 0.234E-03 0.701627 0.152E-02 0.016992 0.384E-04 12441.4847 + 476 -279.609230 0.234E-03 0.701652 0.151E-02 0.016992 0.383E-04 12445.7164 + 478 -279.609234 0.234E-03 0.701686 0.151E-02 0.016993 0.383E-04 12457.7718 + 479 -279.609237 0.233E-03 0.701703 0.151E-02 0.016993 0.382E-04 12463.7245 + 480 -279.609226 0.233E-03 0.701622 0.151E-02 0.016992 0.382E-04 12475.5507 + 481 -279.609244 0.233E-03 0.701739 0.151E-02 0.016995 0.382E-04 12493.8743 + 482 -279.609260 0.233E-03 0.701840 0.151E-02 0.016997 0.382E-04 12507.1647 + 483 -279.609249 0.233E-03 0.701775 0.151E-02 0.016995 0.382E-04 12512.4119 + 484 -279.609259 0.233E-03 0.701824 0.151E-02 0.016997 0.382E-04 12532.0221 + 485 -279.609249 0.233E-03 0.701763 0.150E-02 0.016996 0.381E-04 12542.1482 + 487 -279.609252 0.232E-03 0.701786 0.150E-02 0.016996 0.380E-04 12560.7467 + 489 -279.609225 0.232E-03 0.701599 0.150E-02 0.016992 0.379E-04 12590.5698 + 491 -279.609236 0.231E-03 0.701654 0.149E-02 0.016994 0.379E-04 12608.1857 + 492 -279.609233 0.231E-03 0.701651 0.149E-02 0.016993 0.378E-04 12620.9338 + 493 -279.609187 0.231E-03 0.701319 0.150E-02 0.016987 0.377E-04 12634.6371 + 494 -279.609184 0.231E-03 0.701316 0.149E-02 0.016986 0.377E-04 12637.3638 + 495 -279.609173 0.230E-03 0.701263 0.149E-02 0.016984 0.376E-04 12656.0845 + 496 -279.609166 0.230E-03 0.701217 0.149E-02 0.016983 0.376E-04 12668.9077 + 497 -279.609182 0.230E-03 0.701294 0.149E-02 0.016986 0.377E-04 12685.6515 + 499 -279.609160 0.230E-03 0.701150 0.149E-02 0.016983 0.376E-04 12705.6023 + 504 -279.609155 0.228E-03 0.701107 0.148E-02 0.016982 0.374E-04 12724.4619 + 507 -279.609191 0.228E-03 0.701349 0.148E-02 0.016987 0.374E-04 12734.6299 + 511 -279.609184 0.227E-03 0.701264 0.147E-02 0.016987 0.372E-04 12752.7148 + 513 -279.609163 0.227E-03 0.701101 0.147E-02 0.016985 0.371E-04 12771.0838 + 514 -279.609172 0.227E-03 0.701168 0.147E-02 0.016986 0.371E-04 12779.1800 + 515 -279.609164 0.226E-03 0.701113 0.146E-02 0.016985 0.370E-04 12782.6656 + 518 -279.609140 0.226E-03 0.700957 0.146E-02 0.016981 0.369E-04 12801.8828 + 520 -279.609156 0.225E-03 0.701080 0.146E-02 0.016983 0.368E-04 12826.6487 + 521 -279.609148 0.225E-03 0.701008 0.146E-02 0.016982 0.368E-04 12831.3628 + 522 -279.609151 0.225E-03 0.701001 0.146E-02 0.016984 0.367E-04 12843.3592 + 524 -279.609141 0.224E-03 0.700934 0.145E-02 0.016982 0.366E-04 12852.5116 + 527 -279.609144 0.223E-03 0.700955 0.144E-02 0.016982 0.365E-04 12866.3631 + 528 -279.609138 0.221E-03 0.700917 0.143E-02 0.016982 0.362E-04 12878.9358 + 530 -279.609133 0.220E-03 0.700873 0.143E-02 0.016981 0.361E-04 12892.3458 + 531 -279.609119 0.220E-03 0.700781 0.143E-02 0.016979 0.361E-04 12900.3648 + 532 -279.609126 0.220E-03 0.700833 0.143E-02 0.016980 0.360E-04 12917.2830 + 533 -279.609125 0.220E-03 0.700833 0.142E-02 0.016980 0.360E-04 12922.5218 + 534 -279.609127 0.219E-03 0.700839 0.142E-02 0.016980 0.359E-04 12926.2111 + 535 -279.609122 0.219E-03 0.700825 0.142E-02 0.016979 0.359E-04 12940.1468 + 536 -279.609123 0.219E-03 0.700833 0.142E-02 0.016979 0.358E-04 12949.2147 + 539 -279.609111 0.218E-03 0.700739 0.141E-02 0.016978 0.356E-04 12974.6200 + 541 -279.609119 0.217E-03 0.700773 0.141E-02 0.016980 0.356E-04 12987.2249 + 542 -279.609104 0.217E-03 0.700663 0.141E-02 0.016977 0.356E-04 12995.9945 + 544 -279.609100 0.217E-03 0.700651 0.141E-02 0.016977 0.355E-04 13025.6578 + 546 -279.609131 0.217E-03 0.700864 0.141E-02 0.016981 0.356E-04 13035.5405 + 547 -279.609134 0.217E-03 0.700878 0.141E-02 0.016982 0.355E-04 13050.2237 + 548 -279.609127 0.217E-03 0.700842 0.140E-02 0.016980 0.355E-04 13056.6539 + 549 -279.609125 0.216E-03 0.700824 0.140E-02 0.016980 0.354E-04 13064.8692 + 551 -279.609113 0.216E-03 0.700761 0.140E-02 0.016978 0.353E-04 13072.2629 + 552 -279.609123 0.216E-03 0.700800 0.140E-02 0.016980 0.353E-04 13073.4880 + 553 -279.609124 0.215E-03 0.700797 0.139E-02 0.016980 0.352E-04 13083.4757 + 555 -279.609130 0.215E-03 0.700824 0.139E-02 0.016982 0.351E-04 13098.6863 + 556 -279.609134 0.214E-03 0.700841 0.139E-02 0.016982 0.351E-04 13114.0654 + 557 -279.609126 0.214E-03 0.700793 0.139E-02 0.016981 0.350E-04 13128.7563 + 558 -279.609122 0.214E-03 0.700765 0.138E-02 0.016980 0.350E-04 13149.5606 + 559 -279.609136 0.214E-03 0.700847 0.138E-02 0.016983 0.350E-04 13152.2572 + 560 -279.609149 0.214E-03 0.700938 0.138E-02 0.016985 0.350E-04 13153.3015 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.698204260526659E-002 + ------- + +.. >>>>> [ RES MEM : 14.021065 GB ] [ VIRT MEM : 26.724800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22884.816809 s ] [ CPU TIME: 2871274.445391 s ] <<<<< .. + +* Number of generators 10485747 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.935120 GB ] [ VIRT MEM : 26.638855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22885.059488 s ] [ CPU TIME: 2871274.687887 s ] <<<<< .. + +* Number of selectors 10485747 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8817393734932429 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.50209180 +# PT2 -0.10704267 0.00021323 +# rPT2 -0.10525523 0.00020967 +# +# E+PT2 -279.60913448 0.00021323 +# E+rPT2 -279.60734703 0.00020967 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 6.636265444681995E-003 + E = -279.502091804108 + Variance = 0.700848917303708 +/- 1.380674014739386E-003 + PT norm = 0.130315166443767 +/- 1.339495252639596E-004 + PT2 = -0.107042674921753 +/- 2.132344327081136E-004 + rPT2 = -0.105255226186232 +/- 2.096737442500534E-004 + E+PT2 = -279.609134479030 +/- 2.132344327081136E-004 + E+rPT2 = -279.607347030294 +/- 2.096737442500534E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.47948614814 + Vee = 305.683686857830 + Vecp = 0.000000000000000E+000 + T = 279.185981071290 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1152 -279.62812348 + -0.1247 -279.62913906 + -0.1336 -279.63166732 + -0.1438 -279.63132081 + -0.1552 -279.63322740 + -0.1743 -279.63353900 + -0.2060 -279.63399722 + =========== =================== + +* Number of unique alpha determinants 801631 +* Number of unique beta determinants 801600 + +.. >>>>> [ RES MEM : 12.639442 GB ] [ VIRT MEM : 26.616119 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23111.442359 s ] [ CPU TIME: 2894981.786946 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 33.58285179734230 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5020918041 0.006636 0.229E-02 + 1 -279.5142910171 0.006759 0.158E-03 + 2 -279.5144984346 0.006768 0.108E-04 + 3 -279.5145303068 0.006832 0.156E-05 + 4 -279.5145350919 0.006853 0.306E-06 + 5 -279.5145359691 0.006848 0.589E-07 + 6 -279.5145361505 0.006841 0.139E-07 + 7 -279.5145361941 0.006837 0.344E-08 + 8 -279.5145362052 0.006835 0.873E-09 + 9 -279.5145362081 0.006833 0.210E-09 + 10 -279.5145362088 0.006833 0.427E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.518002 GB ] [ VIRT MEM : 54.777790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25074.580262 s ] [ CPU TIME: 3107698.078647 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.486694 GB ] [ VIRT MEM : 26.418396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25076.526909 s ] [ CPU TIME: 3107700.132253 s ] <<<<< .. + +* Energy of state 1 -279.5145362087667 +* S^2 of state 1 0.6832767394756416E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.477489 GB ] [ VIRT MEM : 26.418396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25176.498964 s ] [ CPU TIME: 3108640.930177 s ] <<<<< .. + +* Number of generators 20971491 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.694252 GB ] [ VIRT MEM : 24.234661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25183.617459 s ] [ CPU TIME: 3109003.535085 s ] <<<<< .. + +* Number of selectors 20971491 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5145362087667 + +.. >>>>> [ RES MEM : 14.995487 GB ] [ VIRT MEM : 27.722790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25192.158954 s ] [ CPU TIME: 3109762.731732 s ] <<<<< .. + +* Number of generators 20971491 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.995487 GB ] [ VIRT MEM : 27.722790 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25192.612069 s ] [ CPU TIME: 3109763.184272 s ] <<<<< .. + +* Number of selectors 20971491 +* pt2_n_tasks_max 870 +* Number of tasks 22403044 +* Number of fragmented tasks 29351 +* Number of threads for PT2 128 +* Memory (Gb) 53.52876709986478 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.604578 0.168E-02 0.598043 0.102E-01 0.014063 0.263E-03 1532.9386 + 4 -279.607632 0.353E-02 0.616748 0.216E-01 0.014578 0.592E-03 1933.9647 + 5 -279.607246 0.269E-02 0.617835 0.163E-01 0.014452 0.467E-03 2335.3922 + 6 -279.609359 0.311E-02 0.631088 0.193E-01 0.014790 0.516E-03 2747.1449 + 7 -279.609945 0.267E-02 0.636788 0.172E-01 0.014847 0.436E-03 3116.0443 + 8 -279.610092 0.231E-02 0.637344 0.148E-01 0.014877 0.377E-03 3492.2991 + 9 -279.610109 0.203E-02 0.637634 0.130E-01 0.014873 0.331E-03 3856.8100 + 10 -279.610626 0.188E-02 0.641478 0.122E-01 0.014943 0.304E-03 3938.0487 + 11 -279.610280 0.174E-02 0.638629 0.115E-01 0.014900 0.277E-03 4041.3762 + 12 -279.610353 0.158E-02 0.640522 0.106E-01 0.014881 0.253E-03 4352.3300 + 13 -279.610539 0.147E-02 0.642236 0.990E-02 0.014903 0.233E-03 4499.4390 + 14 -279.610282 0.138E-02 0.641573 0.917E-02 0.014839 0.226E-03 4793.4609 + 15 -279.610004 0.132E-02 0.639971 0.868E-02 0.014792 0.216E-03 5029.8959 + 16 -279.610849 0.150E-02 0.645602 0.993E-02 0.014921 0.241E-03 5066.0586 + 17 -279.610734 0.141E-02 0.645022 0.934E-02 0.014898 0.227E-03 5154.8549 + 18 -279.610267 0.141E-02 0.642197 0.924E-02 0.014819 0.228E-03 5386.0210 + 19 -279.610131 0.134E-02 0.642142 0.874E-02 0.014780 0.219E-03 5686.9715 + 20 -279.609814 0.131E-02 0.640229 0.851E-02 0.014727 0.215E-03 6020.4292 + 21 -279.609778 0.125E-02 0.640920 0.814E-02 0.014702 0.206E-03 6057.7651 + 22 -279.610067 0.123E-02 0.643652 0.823E-02 0.014727 0.198E-03 6255.2687 + 23 -279.609951 0.118E-02 0.642972 0.789E-02 0.014707 0.190E-03 6344.5272 + 24 -279.610157 0.114E-02 0.644778 0.777E-02 0.014730 0.183E-03 6532.2163 + 25 -279.610315 0.111E-02 0.646130 0.757E-02 0.014747 0.177E-03 6619.4505 + 26 -279.610225 0.107E-02 0.645646 0.729E-02 0.014732 0.170E-03 6682.6089 + 27 -279.609921 0.107E-02 0.643879 0.724E-02 0.014680 0.172E-03 6983.2822 + 28 -279.609805 0.104E-02 0.642994 0.704E-02 0.014665 0.166E-03 7252.3713 + 29 -279.609770 0.100E-02 0.643167 0.679E-02 0.014651 0.161E-03 7517.5156 + 30 -279.609971 0.991E-03 0.644774 0.675E-02 0.014675 0.158E-03 7803.9068 + 31 -279.609807 0.975E-03 0.643514 0.667E-02 0.014653 0.154E-03 7869.4085 + 32 -279.609728 0.948E-03 0.642940 0.648E-02 0.014642 0.150E-03 8113.9238 + 33 -279.609619 0.925E-03 0.642207 0.632E-02 0.014625 0.146E-03 8203.8271 + 34 -279.609610 0.898E-03 0.642263 0.615E-02 0.014621 0.142E-03 8469.0638 + 35 -279.609603 0.872E-03 0.641991 0.597E-02 0.014625 0.138E-03 8575.2944 + 36 -279.610051 0.960E-03 0.644873 0.649E-02 0.014695 0.151E-03 8654.8413 + 37 -279.610448 0.102E-02 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-279.611825 0.228E-03 0.653311 0.149E-02 0.015042 0.366E-04 26351.9281 + 666 -279.611820 0.227E-03 0.653263 0.149E-02 0.015042 0.366E-04 26363.8171 + 668 -279.611817 0.227E-03 0.653251 0.149E-02 0.015041 0.365E-04 26377.2181 + 669 -279.611821 0.227E-03 0.653271 0.148E-02 0.015042 0.364E-04 26405.0278 + 672 -279.611841 0.226E-03 0.653382 0.148E-02 0.015045 0.364E-04 26441.9065 + 674 -279.611843 0.225E-03 0.653413 0.148E-02 0.015045 0.363E-04 26447.7221 + 675 -279.611842 0.225E-03 0.653407 0.148E-02 0.015045 0.362E-04 26466.0906 + 677 -279.611835 0.225E-03 0.653339 0.147E-02 0.015045 0.361E-04 26476.9999 + 678 -279.611829 0.224E-03 0.653303 0.147E-02 0.015044 0.361E-04 26495.3150 + 679 -279.611834 0.224E-03 0.653304 0.147E-02 0.015045 0.360E-04 26507.8467 + 680 -279.611850 0.224E-03 0.653399 0.147E-02 0.015048 0.361E-04 26524.3029 + 681 -279.611844 0.224E-03 0.653353 0.147E-02 0.015047 0.361E-04 26537.4591 + 682 -279.611844 0.224E-03 0.653343 0.147E-02 0.015047 0.360E-04 26564.6139 + 683 -279.611831 0.224E-03 0.653259 0.147E-02 0.015045 0.360E-04 26584.9080 + 684 -279.611836 0.223E-03 0.653301 0.147E-02 0.015046 0.360E-04 26618.4003 + 685 -279.611831 0.223E-03 0.653276 0.146E-02 0.015045 0.359E-04 26626.3284 + 686 -279.611831 0.223E-03 0.653281 0.146E-02 0.015045 0.359E-04 26653.1195 + 688 -279.611818 0.222E-03 0.653186 0.146E-02 0.015043 0.358E-04 26657.6848 + 689 -279.611817 0.222E-03 0.653183 0.146E-02 0.015043 0.357E-04 26671.2712 + 690 -279.611826 0.222E-03 0.653236 0.146E-02 0.015044 0.357E-04 26683.8967 + 693 -279.611818 0.221E-03 0.653172 0.145E-02 0.015043 0.356E-04 26704.8064 + 694 -279.611822 0.221E-03 0.653206 0.145E-02 0.015044 0.355E-04 26714.3739 + 695 -279.611821 0.220E-03 0.653188 0.144E-02 0.015044 0.354E-04 26741.5680 + 696 -279.611813 0.220E-03 0.653140 0.144E-02 0.015042 0.353E-04 26743.2255 + 698 -279.611830 0.219E-03 0.653251 0.144E-02 0.015045 0.353E-04 26770.1064 + 701 -279.611836 0.219E-03 0.653279 0.143E-02 0.015046 0.352E-04 26801.1947 + 704 -279.611828 0.218E-03 0.653254 0.143E-02 0.015044 0.351E-04 26817.9898 + 705 -279.611819 0.218E-03 0.653206 0.143E-02 0.015042 0.351E-04 26833.8108 + 707 -279.611804 0.217E-03 0.653118 0.142E-02 0.015040 0.350E-04 26850.3445 + 708 -279.611808 0.217E-03 0.653142 0.142E-02 0.015040 0.350E-04 26860.0538 + 710 -279.611804 0.217E-03 0.653102 0.142E-02 0.015040 0.349E-04 26905.0972 + 711 -279.611807 0.216E-03 0.653110 0.142E-02 0.015041 0.348E-04 26918.3333 + 712 -279.611800 0.216E-03 0.653069 0.141E-02 0.015040 0.348E-04 26928.5501 + 713 -279.611792 0.216E-03 0.653030 0.141E-02 0.015038 0.348E-04 26947.9879 + 715 -279.611798 0.216E-03 0.653076 0.142E-02 0.015039 0.348E-04 26977.0498 + 717 -279.611810 0.216E-03 0.653161 0.141E-02 0.015041 0.347E-04 26993.5303 + 718 -279.611811 0.215E-03 0.653159 0.141E-02 0.015041 0.347E-04 27008.7286 + 719 -279.611812 0.215E-03 0.653144 0.141E-02 0.015042 0.346E-04 27036.4807 + 720 -279.611809 0.215E-03 0.653132 0.141E-02 0.015041 0.346E-04 27060.0647 + 721 -279.611807 0.215E-03 0.653121 0.141E-02 0.015041 0.346E-04 27066.3893 + 723 -279.611794 0.214E-03 0.653045 0.140E-02 0.015039 0.345E-04 27081.3789 + 725 -279.611806 0.215E-03 0.653118 0.141E-02 0.015041 0.346E-04 27096.1452 + 726 -279.611811 0.214E-03 0.653146 0.140E-02 0.015042 0.345E-04 27123.1459 + 729 -279.611805 0.214E-03 0.653139 0.140E-02 0.015040 0.344E-04 27128.4787 + 734 -279.611758 0.213E-03 0.652833 0.140E-02 0.015033 0.343E-04 27152.4634 + 735 -279.611774 0.214E-03 0.652933 0.140E-02 0.015035 0.344E-04 27174.3457 + 737 -279.611772 0.213E-03 0.652921 0.140E-02 0.015035 0.343E-04 27181.7721 + 738 -279.611771 0.213E-03 0.652907 0.140E-02 0.015035 0.343E-04 27211.4750 + 740 -279.611763 0.213E-03 0.652852 0.139E-02 0.015034 0.342E-04 27215.5665 + 741 -279.611761 0.212E-03 0.652851 0.139E-02 0.015033 0.342E-04 27241.7447 + 743 -279.611729 0.212E-03 0.652626 0.139E-02 0.015028 0.342E-04 27265.2087 + 744 -279.611721 0.212E-03 0.652588 0.139E-02 0.015027 0.341E-04 27267.4003 + 746 -279.611729 0.212E-03 0.652620 0.139E-02 0.015029 0.341E-04 27315.9893 + 747 -279.611719 0.212E-03 0.652575 0.138E-02 0.015027 0.341E-04 27329.2440 + 748 -279.611722 0.211E-03 0.652589 0.138E-02 0.015027 0.341E-04 27354.9371 + 752 -279.611716 0.211E-03 0.652558 0.138E-02 0.015026 0.339E-04 27384.6843 + 754 -279.611727 0.210E-03 0.652614 0.138E-02 0.015028 0.340E-04 27388.6454 + 756 -279.611731 0.210E-03 0.652651 0.138E-02 0.015028 0.339E-04 27408.4146 + 757 -279.611723 0.210E-03 0.652600 0.138E-02 0.015027 0.339E-04 27418.3764 + 759 -279.611716 0.210E-03 0.652536 0.137E-02 0.015026 0.338E-04 27432.3369 + 760 -279.611705 0.210E-03 0.652464 0.137E-02 0.015025 0.338E-04 27442.1646 + 761 -279.611691 0.210E-03 0.652373 0.137E-02 0.015022 0.339E-04 27473.5521 + 764 -279.611689 0.209E-03 0.652357 0.137E-02 0.015022 0.337E-04 27505.4916 + 766 -279.611680 0.209E-03 0.652304 0.137E-02 0.015020 0.337E-04 27520.1842 + 767 -279.611676 0.209E-03 0.652283 0.137E-02 0.015020 0.336E-04 27530.8340 + 769 -279.611667 0.208E-03 0.652222 0.136E-02 0.015018 0.336E-04 27563.5563 + 770 -279.611673 0.208E-03 0.652243 0.136E-02 0.015020 0.336E-04 27607.3488 + 772 -279.611663 0.208E-03 0.652186 0.136E-02 0.015018 0.335E-04 27621.3665 + 775 -279.611675 0.208E-03 0.652215 0.136E-02 0.015021 0.335E-04 27651.0931 + 777 -279.611678 0.207E-03 0.652248 0.135E-02 0.015021 0.334E-04 27667.4221 + 780 -279.611679 0.207E-03 0.652249 0.135E-02 0.015022 0.334E-04 27699.8686 + 781 -279.611689 0.207E-03 0.652321 0.135E-02 0.015023 0.334E-04 27721.2639 + 785 -279.611682 0.206E-03 0.652287 0.135E-02 0.015022 0.332E-04 27738.5946 + 786 -279.611691 0.206E-03 0.652344 0.134E-02 0.015023 0.332E-04 27754.4237 + 789 -279.611694 0.205E-03 0.652367 0.134E-02 0.015023 0.331E-04 27799.2856 + 791 -279.611704 0.205E-03 0.652404 0.134E-02 0.015026 0.331E-04 27807.7237 + 793 -279.611701 0.205E-03 0.652379 0.133E-02 0.015025 0.330E-04 27826.5155 + 794 -279.611687 0.205E-03 0.652283 0.134E-02 0.015023 0.330E-04 27842.0511 + 796 -279.611681 0.204E-03 0.652251 0.133E-02 0.015022 0.330E-04 27876.8012 + 797 -279.611675 0.204E-03 0.652220 0.133E-02 0.015021 0.329E-04 27894.7176 + 799 -279.611672 0.204E-03 0.652211 0.133E-02 0.015021 0.329E-04 27914.2634 + 800 -279.611669 0.204E-03 0.652178 0.133E-02 0.015020 0.328E-04 27928.0452 + 801 -279.611670 0.203E-03 0.652184 0.133E-02 0.015021 0.328E-04 27962.8890 + 802 -279.611662 0.203E-03 0.652139 0.133E-02 0.015019 0.328E-04 27964.3810 + 803 -279.611666 0.203E-03 0.652149 0.132E-02 0.015020 0.328E-04 27973.1974 + 804 -279.611672 0.203E-03 0.652187 0.132E-02 0.015021 0.327E-04 27981.5767 + 805 -279.611669 0.203E-03 0.652175 0.132E-02 0.015021 0.327E-04 28015.5212 + 808 -279.611658 0.202E-03 0.652117 0.132E-02 0.015018 0.326E-04 28045.0014 + 809 -279.611652 0.202E-03 0.652075 0.132E-02 0.015017 0.326E-04 28055.8616 + 810 -279.611656 0.202E-03 0.652114 0.132E-02 0.015018 0.326E-04 28060.7590 + 812 -279.611651 0.202E-03 0.652088 0.131E-02 0.015017 0.325E-04 28073.6082 + 815 -279.611667 0.201E-03 0.652193 0.131E-02 0.015020 0.325E-04 28083.8992 + 817 -279.611668 0.201E-03 0.652194 0.131E-02 0.015020 0.324E-04 28104.1383 + 820 -279.611665 0.201E-03 0.652177 0.131E-02 0.015019 0.324E-04 28132.5939 + 821 -279.611662 0.200E-03 0.652152 0.131E-02 0.015019 0.323E-04 28147.9192 + 822 -279.611662 0.200E-03 0.652154 0.130E-02 0.015019 0.323E-04 28162.3887 + 824 -279.611688 0.201E-03 0.652295 0.131E-02 0.015023 0.324E-04 28175.3163 + 826 -279.611683 0.200E-03 0.652261 0.131E-02 0.015023 0.324E-04 28197.3224 + 829 -279.611699 0.200E-03 0.652354 0.130E-02 0.015025 0.323E-04 28220.5704 + 831 -279.611694 0.200E-03 0.652324 0.130E-02 0.015024 0.323E-04 28235.7976 + 832 -279.611698 0.200E-03 0.652368 0.130E-02 0.015025 0.323E-04 28266.4403 + 833 -279.611693 0.200E-03 0.652329 0.130E-02 0.015024 0.322E-04 28284.5014 + 835 -279.611695 0.199E-03 0.652335 0.130E-02 0.015025 0.322E-04 28307.4206 + 837 -279.611703 0.200E-03 0.652372 0.130E-02 0.015026 0.323E-04 28322.7452 + 839 -279.611708 0.199E-03 0.652414 0.130E-02 0.015027 0.322E-04 28337.6432 + 840 -279.611702 0.199E-03 0.652381 0.130E-02 0.015026 0.322E-04 28350.0446 + 841 -279.611711 0.199E-03 0.652436 0.130E-02 0.015027 0.322E-04 28363.8577 + 843 -279.611701 0.199E-03 0.652384 0.130E-02 0.015026 0.322E-04 28373.9783 + 846 -279.611696 0.198E-03 0.652339 0.129E-02 0.015025 0.321E-04 28396.9963 + 849 -279.611685 0.198E-03 0.652253 0.129E-02 0.015024 0.320E-04 28410.7248 + 850 -279.611688 0.198E-03 0.652278 0.129E-02 0.015024 0.320E-04 28425.8431 + 851 -279.611681 0.198E-03 0.652230 0.129E-02 0.015023 0.319E-04 28443.8357 + 852 -279.611683 0.197E-03 0.652250 0.129E-02 0.015023 0.319E-04 28458.7601 + 853 -279.611681 0.197E-03 0.652219 0.128E-02 0.015023 0.319E-04 28461.9181 + 857 -279.611668 0.197E-03 0.652142 0.128E-02 0.015021 0.318E-04 28499.5827 + 859 -279.611682 0.197E-03 0.652219 0.128E-02 0.015023 0.318E-04 28512.2491 + 862 -279.611681 0.196E-03 0.652203 0.128E-02 0.015023 0.317E-04 28546.3259 + 863 -279.611688 0.196E-03 0.652239 0.128E-02 0.015025 0.317E-04 28547.5015 + 866 -279.611695 0.195E-03 0.652293 0.127E-02 0.015026 0.316E-04 28572.6172 + 867 -279.611689 0.195E-03 0.652244 0.127E-02 0.015025 0.316E-04 28576.9460 + 870 -279.611704 0.195E-03 0.652378 0.127E-02 0.015027 0.315E-04 28600.2342 + 872 -279.611707 0.195E-03 0.652372 0.127E-02 0.015027 0.314E-04 28627.6253 + 873 -279.611705 0.194E-03 0.652361 0.127E-02 0.015027 0.314E-04 28635.2738 + 879 -279.611687 0.194E-03 0.652226 0.126E-02 0.015025 0.312E-04 28678.5373 + 880 -279.611689 0.193E-03 0.652241 0.126E-02 0.015025 0.312E-04 28721.2180 + 885 -279.611681 0.193E-03 0.652199 0.126E-02 0.015024 0.311E-04 28724.6351 + 886 -279.611675 0.192E-03 0.652171 0.125E-02 0.015022 0.311E-04 28725.8447 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.502236257337907E-002 + ------- + +.. >>>>> [ RES MEM : 20.310387 GB ] [ VIRT MEM : 34.182755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54002.937353 s ] [ CPU TIME: 6769747.091357 s ] <<<<< .. + +* Number of generators 20971491 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.310387 GB ] [ VIRT MEM : 34.182755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54003.420242 s ] [ CPU TIME: 6769747.574066 s ] <<<<< .. + +* Number of selectors 20971491 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8928217803443275 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.51453621 +# PT2 -0.09713904 0.00019248 +# rPT2 -0.09570138 0.00018963 +# +# E+PT2 -279.61167525 0.00019248 +# E+rPT2 -279.61023759 0.00018963 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 6.832767394756416E-003 + E = -279.514536208767 + Variance = 0.652171035499767 +/- 1.254618388276633E-003 + PT norm = 0.122565747961570 +/- 1.268094685417225E-004 + PT2 = -9.713904389181689E-002 +/- 1.924794724287695E-004 + rPT2 = -9.570138301735635E-002 +/- 1.896307702431084E-004 + E+PT2 = -279.611675252659 +/- 1.924794724287695E-004 + E+rPT2 = -279.610237591784 +/- 1.896307702431084E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.49783167424 + Vee = 305.661489168828 + Vecp = 0.000000000000000E+000 + T = 279.214079881734 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1053 -279.63919251 + -0.1152 -279.63384620 + -0.1247 -279.63237354 + -0.1336 -279.63304449 + -0.1438 -279.63246033 + -0.1552 -279.63354771 + -0.1743 -279.63369511 + =========== =================== + +* Number of unique alpha determinants 1351321 +* Number of unique beta determinants 1351115 + +.. >>>>> [ RES MEM : 23.770634 GB ] [ VIRT MEM : 39.894176 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54866.912011 s ] [ CPU TIME: 6859330.131113 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.84313834458590 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5145362088 0.006833 0.227E-02 + 1 -279.5271660053 0.006848 0.163E-03 + 2 -279.5273831390 0.006753 0.105E-04 + 3 -279.5274165498 0.006780 0.152E-05 + 4 -279.5274217021 0.006790 0.351E-06 + 5 -279.5274227366 0.006782 0.684E-07 + 6 -279.5274229584 0.006776 0.155E-07 + 7 -279.5274230119 0.006774 0.361E-08 + 8 -279.5274230234 0.006773 0.795E-09 + 9 -279.5274230260 0.006772 0.163E-09 + 10 -279.5274230266 0.006772 0.297E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.568836 GB ] [ VIRT MEM : 96.269192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62100.250716 s ] [ CPU TIME: 7620112.591153 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.506279 GB ] [ VIRT MEM : 39.550423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62104.136929 s ] [ CPU TIME: 7620116.459281 s ] <<<<< .. + +* Energy of state 1 -279.5274230265566 +* S^2 of state 1 0.6772097270628540E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.499386 GB ] [ VIRT MEM : 39.550423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62318.271076 s ] [ CPU TIME: 7622279.210218 s ] <<<<< .. + +* Number of generators 41942988 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 21.877769 GB ] [ VIRT MEM : 35.334049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62332.043454 s ] [ CPU TIME: 7622797.271250 s ] <<<<< .. + +* Number of selectors 41942988 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5274230265566 + +.. >>>>> [ RES MEM : 28.222801 GB ] [ VIRT MEM : 42.044994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62358.701020 s ] [ CPU TIME: 7625444.314987 s ] <<<<< .. + +* Number of generators 41942988 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.222801 GB ] [ VIRT MEM : 42.044994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62359.685968 s ] [ CPU TIME: 7625445.299657 s ] <<<<< .. + +* Number of selectors 41942988 +* pt2_n_tasks_max 870 +* Number of tasks 43395744 +* Number of fragmented tasks 29898 +* Number of threads for PT2 128 +* Memory (Gb) 55.81548505559564 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.611854 0.655E-02 0.586937 0.478E-01 0.012653 0.939E-03 3035.6801 + 4 -279.612497 0.445E-02 0.589519 0.322E-01 0.012781 0.645E-03 3845.6952 + 5 -279.611389 0.356E-02 0.581535 0.257E-01 0.012620 0.517E-03 4639.5129 + 6 -279.611809 0.290E-02 0.583429 0.209E-01 0.012696 0.423E-03 5409.4334 + 7 -279.611259 0.250E-02 0.579833 0.179E-01 0.012609 0.365E-03 6155.6264 + 8 -279.611277 0.215E-02 0.581387 0.155E-01 0.012577 0.316E-03 6890.6371 + 9 -279.612404 0.222E-02 0.588546 0.155E-01 0.012761 0.338E-03 7642.5705 + 10 -279.612454 0.198E-02 0.587725 0.138E-01 0.012795 0.303E-03 7771.4309 + 11 -279.611923 0.187E-02 0.584055 0.130E-01 0.012713 0.286E-03 7976.3153 + 12 -279.611197 0.186E-02 0.578393 0.132E-01 0.012616 0.279E-03 8536.7258 + 13 -279.611547 0.174E-02 0.581395 0.125E-01 0.012655 0.259E-03 8870.0862 + 14 -279.611568 0.161E-02 0.581810 0.116E-01 0.012652 0.239E-03 9446.5857 + 15 -279.612214 0.164E-02 0.586293 0.117E-01 0.012745 0.242E-03 9927.5460 + 16 -279.612561 0.157E-02 0.588400 0.111E-01 0.012804 0.234E-03 9945.8566 + 17 -279.612517 0.147E-02 0.587908 0.105E-01 0.012801 0.219E-03 10150.3878 + 18 -279.612368 0.140E-02 0.586773 0.991E-02 0.012778 0.208E-03 10695.4851 + 19 -279.612003 0.137E-02 0.584316 0.969E-02 0.012721 0.205E-03 11299.8258 + 20 -279.612366 0.135E-02 0.585977 0.934E-02 0.012794 0.208E-03 11975.7359 + 21 -279.612604 0.131E-02 0.588103 0.914E-02 0.012820 0.199E-03 12082.2093 + 22 -279.612040 0.137E-02 0.584560 0.942E-02 0.012731 0.210E-03 12402.4993 + 23 -279.612255 0.133E-02 0.585922 0.909E-02 0.012768 0.204E-03 12603.0845 + 24 -279.612258 0.127E-02 0.586195 0.870E-02 0.012764 0.195E-03 12938.3908 + 25 -279.612032 0.124E-02 0.584389 0.854E-02 0.012736 0.189E-03 13116.1941 + 26 -279.612434 0.126E-02 0.586960 0.861E-02 0.012798 0.192E-03 13202.1363 + 27 -279.612567 0.122E-02 0.587693 0.831E-02 0.012821 0.187E-03 13840.4698 + 28 -279.613182 0.133E-02 0.591795 0.901E-02 0.012916 0.204E-03 14384.8954 + 29 -279.613573 0.134E-02 0.594319 0.905E-02 0.012978 0.206E-03 14922.5687 + 30 -279.613417 0.130E-02 0.593349 0.880E-02 0.012952 0.200E-03 15486.4996 + 31 -279.613146 0.129E-02 0.591480 0.871E-02 0.012912 0.198E-03 15581.9581 + 32 -279.613195 0.125E-02 0.592151 0.846E-02 0.012912 0.192E-03 16123.5053 + 33 -279.613198 0.121E-02 0.592008 0.821E-02 0.012916 0.186E-03 16310.0610 + 34 -279.613148 0.117E-02 0.592097 0.796E-02 0.012900 0.181E-03 16890.0585 + 35 -279.613270 0.115E-02 0.592993 0.779E-02 0.012916 0.176E-03 17023.0959 + 36 -279.612951 0.116E-02 0.590741 0.790E-02 0.012871 0.177E-03 17153.4646 + 37 -279.612775 0.114E-02 0.589223 0.781E-02 0.012850 0.174E-03 17302.8517 + 38 -279.613033 0.114E-02 0.590515 0.772E-02 0.012900 0.176E-03 17376.4873 + 39 -279.613192 0.112E-02 0.591540 0.758E-02 0.012925 0.174E-03 17560.2153 + 40 -279.613056 0.110E-02 0.590475 0.747E-02 0.012907 0.170E-03 17762.8024 + 41 -279.613164 0.108E-02 0.590762 0.729E-02 0.012934 0.168E-03 18199.1339 + 42 -279.612905 0.108E-02 0.589064 0.731E-02 0.012895 0.168E-03 18645.2249 + 43 -279.613161 0.109E-02 0.591045 0.741E-02 0.012928 0.168E-03 19105.1920 + 44 -279.613268 0.107E-02 0.591353 0.725E-02 0.012954 0.166E-03 19169.7155 + 45 -279.613362 0.105E-02 0.592111 0.713E-02 0.012967 0.162E-03 19440.3060 + 46 -279.613474 0.103E-02 0.592976 0.703E-02 0.012981 0.159E-03 19516.4063 + 47 -279.613453 0.101E-02 0.593128 0.689E-02 0.012972 0.156E-03 19969.5759 + 48 -279.613410 0.991E-03 0.592895 0.675E-02 0.012964 0.153E-03 20117.6200 + 49 -279.613524 0.977E-03 0.593767 0.667E-02 0.012978 0.151E-03 20243.8137 + 50 -279.613505 0.956E-03 0.593796 0.652E-02 0.012972 0.148E-03 20546.8736 + 51 -279.613408 0.942E-03 0.593021 0.644E-02 0.012958 0.145E-03 20739.5033 + 52 -279.613362 0.925E-03 0.592724 0.632E-02 0.012950 0.143E-03 20844.7051 + 53 -279.613180 0.926E-03 0.591562 0.631E-02 0.012920 0.143E-03 20935.1670 + 54 -279.613230 0.910E-03 0.591847 0.619E-02 0.012928 0.141E-03 21138.0022 + 55 -279.613161 0.895E-03 0.591629 0.608E-02 0.012913 0.139E-03 21302.2007 + 56 -279.613195 0.880E-03 0.592257 0.600E-02 0.012910 0.137E-03 21366.0779 + 57 -279.613128 0.867E-03 0.591727 0.592E-02 0.012901 0.134E-03 21419.9558 + 58 -279.613251 0.860E-03 0.592615 0.588E-02 0.012919 0.133E-03 21718.4429 + 59 -279.613281 0.847E-03 0.592925 0.579E-02 0.012921 0.131E-03 21738.8137 + 60 -279.613334 0.835E-03 0.593245 0.570E-02 0.012929 0.129E-03 21876.0257 + 61 -279.613461 0.831E-03 0.593818 0.564E-02 0.012955 0.130E-03 21961.6715 + 62 -279.613492 0.818E-03 0.593912 0.555E-02 0.012962 0.128E-03 22066.3658 + 63 -279.613456 0.805E-03 0.593610 0.547E-02 0.012957 0.126E-03 22326.8370 + 64 -279.613607 0.807E-03 0.594532 0.546E-02 0.012983 0.127E-03 22380.2259 + 65 -279.613662 0.796E-03 0.594976 0.539E-02 0.012990 0.125E-03 22464.5162 + 66 -279.613552 0.794E-03 0.594221 0.538E-02 0.012974 0.124E-03 22496.9976 + 67 -279.613805 0.822E-03 0.595914 0.557E-02 0.013013 0.128E-03 22596.5130 + 68 -279.613796 0.810E-03 0.595741 0.549E-02 0.013013 0.127E-03 22772.6543 + 69 -279.613846 0.800E-03 0.596047 0.541E-02 0.013022 0.125E-03 22998.4996 + 70 -279.613855 0.788E-03 0.595941 0.534E-02 0.013027 0.123E-03 23033.8407 diff --git a/output/triazine.nofci2.out b/output/triazine.nofci2.out new file mode 100644 index 0000000..2578049 --- /dev/null +++ b/output/triazine.nofci2.out @@ -0,0 +1,1687 @@ +Master : irene5418 +Slaves : irene5433,irene5428,irene5435,irene5430,irene5432,irene5426,irene5425,irene5437,irene5422,irene5431,irene5424,irene5429,irene5427,irene5421,irene5434,irene5423,irene5420,irene5436,irene5419 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform triazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 14/05/2021 14:55:54 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 +Git Date : Fri Apr 23 23:57:13 2021 +0200 +Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : triazine + + +Task server running : tcp://10.131.9.197:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000427 s ] [ CPU TIME: 0.030356 s ] <<<<< .. + +* mo_num 99 + MO map initialized: 12253725 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016357 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045847 s ] [ CPU TIME: 0.941322 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096753 s ] [ CPU TIME: 7.394065 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109746 s ] [ CPU TIME: 9.043813 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016609 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118623 s ] [ CPU TIME: 10.171987 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168859 s ] [ CPU TIME: 16.549079 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172935 s ] [ CPU TIME: 17.067152 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016808 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176546 s ] [ CPU TIME: 17.526040 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181384 s ] [ CPU TIME: 18.093918 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016968 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188126 s ] [ CPU TIME: 18.926269 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016994 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192893 s ] [ CPU TIME: 19.486358 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016994 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.194135 s ] [ CPU TIME: 19.643904 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017174 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.202850 s ] [ CPU TIME: 20.746355 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.281380 s ] [ CPU TIME: 26.264322 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.285238 s ] [ CPU TIME: 26.758698 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.293350 s ] [ CPU TIME: 27.790047 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019943 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.298195 s ] [ CPU TIME: 28.405946 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.302222 s ] [ CPU TIME: 28.918162 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0808 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8083149 + cpu time : 313.252082000000 s + wall time : 2.80440402030945 s ( x 111.700054532597 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.140945 GB ] [ VIRT MEM : 8.921726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.924477 s ] [ CPU TIME: 323.467269 s ] <<<<< .. + + Read mo_coef + Buffers : 34.05917 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.903831 GB ] [ VIRT MEM : 12.129864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.016508 s ] [ CPU TIME: 333.132431 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.903831 GB ] [ VIRT MEM : 12.129864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.020173 s ] [ CPU TIME: 333.602176 s ] <<<<< .. + + 65.71429 % in 2.31843590736389 s 95.0591087341309 MB + Molecular integrals provided: + Size of MO map 98.5644531250000 MB + Number of MO integrals: 6410935 + cpu time : 286.130904000000 s + wall time : 2.83783006668091 s ( x 100.827356563550 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.376263 GB ] [ VIRT MEM : 9.247276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.763605 s ] [ CPU TIME: 609.891807 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.376263 GB ] [ VIRT MEM : 9.247276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.768102 s ] [ CPU TIME: 610.456363 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.376263 GB ] [ VIRT MEM : 9.247276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.799647 s ] [ CPU TIME: 614.455524 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.376263 GB ] [ VIRT MEM : 9.247276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.802655 s ] [ CPU TIME: 614.837875 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 2.886070 GB ] [ VIRT MEM : 11.997284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.456474 s ] [ CPU TIME: 2262.531088 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.511452 GB ] [ VIRT MEM : 12.684792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.528546 s ] [ CPU TIME: 2689.861159 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.511452 GB ] [ VIRT MEM : 12.684792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.531891 s ] [ CPU TIME: 2689.861453 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.511452 GB ] [ VIRT MEM : 12.684792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183.532634 s ] [ CPU TIME: 2689.861698 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1351321 +* Number of unique beta determinants 1351115 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.560230 GB ] [ VIRT MEM : 24.524124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.521319 s ] [ CPU TIME: 4120.359761 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.560230 GB ] [ VIRT MEM : 24.524128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.522458 s ] [ CPU TIME: 4120.508631 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.560230 GB ] [ VIRT MEM : 24.524128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.525259 s ] [ CPU TIME: 4120.864820 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.568974 GB ] [ VIRT MEM : 24.584259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.617524 s ] [ CPU TIME: 4132.444228 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.569122 GB ] [ VIRT MEM : 24.584259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.684957 s ] [ CPU TIME: 4141.043581 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.569122 GB ] [ VIRT MEM : 24.584259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.685868 s ] [ CPU TIME: 4141.159912 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 10.572590 GB ] [ VIRT MEM : 24.584259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.747999 s ] [ CPU TIME: 4149.111491 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 12.862003 GB ] [ VIRT MEM : 26.865604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.749625 s ] [ CPU TIME: 50647.493180 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.862003 GB ] [ VIRT MEM : 26.865604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.749784 s ] [ CPU TIME: 50647.493312 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077264149157 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 12.862003 GB ] [ VIRT MEM : 26.865604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 646.773669 s ] [ CPU TIME: 50647.493620 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.205853 GB ] [ VIRT MEM : 29.443748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 648.118875 s ] [ CPU TIME: 50717.830437 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.205963 GB ] [ VIRT MEM : 29.443748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 648.174640 s ] [ CPU TIME: 50720.190544 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.389693 s ] [ CPU TIME: 50994.216729 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.397328 s ] [ CPU TIME: 50994.217161 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.405029 s ] [ CPU TIME: 50994.217417 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.405959 s ] [ CPU TIME: 50994.217672 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.406520 s ] [ CPU TIME: 50994.217912 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.452642 s ] [ CPU TIME: 50994.218226 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.472705 s ] [ CPU TIME: 50994.218565 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 16.439793 GB ] [ VIRT MEM : 30.819733 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.477133 s ] [ CPU TIME: 50994.218815 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.472271 GB ] [ VIRT MEM : 30.845165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.501846 s ] [ CPU TIME: 50997.006823 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.722126 GB ] [ VIRT MEM : 32.220169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 651.847555 s ] [ CPU TIME: 51020.132230 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 652.194806 s ] [ CPU TIME: 51064.552766 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 652.196715 s ] [ CPU TIME: 51064.799258 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 652.197586 s ] [ CPU TIME: 51064.910453 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 652.204802 s ] [ CPU TIME: 51065.825847 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.027218 GB ] [ VIRT MEM : 32.563923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 652.205077 s ] [ CPU TIME: 51065.860957 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 65.84313834458590 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5274230265 0.006772 0.363E-10 + 1 -279.5274230266 0.006772 0.985E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.945393 GB ] [ VIRT MEM : 88.996468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1426.540993 s ] [ CPU TIME: 126774.280738 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.757835 GB ] [ VIRT MEM : 32.277699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1427.906197 s ] [ CPU TIME: 126775.639588 s ] <<<<< .. + +* Energy of state 1 -279.5274230266357 +* S^2 of state 1 0.6772056921706125E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 16.187138 GB ] [ VIRT MEM : 30.558941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.430488 s ] [ CPU TIME: 128597.354838 s ] <<<<< .. + +* Number of generators 41942988 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 17.905956 GB ] [ VIRT MEM : 32.449577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1651.882645 s ] [ CPU TIME: 128616.220191 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 18.224991 GB ] [ VIRT MEM : 32.793331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1652.243267 s ] [ CPU TIME: 128662.342573 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 18.224991 GB ] [ VIRT MEM : 32.793331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1652.251164 s ] [ CPU TIME: 128663.349072 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.703465 GB ] [ VIRT MEM : 27.518864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1663.988712 s ] [ CPU TIME: 129128.940956 s ] <<<<< .. + +* Number of selectors 41942988 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.334885 GB ] [ VIRT MEM : 33.331390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1666.525965 s ] [ CPU TIME: 129156.432005 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5274230266357 + +.. >>>>> [ RES MEM : 25.253326 GB ] [ VIRT MEM : 37.553898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1683.337420 s ] [ CPU TIME: 131000.013605 s ] <<<<< .. + +* Number of generators 41942988 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.253326 GB ] [ VIRT MEM : 37.553898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1684.192157 s ] [ CPU TIME: 131000.868033 s ] <<<<< .. + +* Number of selectors 41942988 +* pt2_n_tasks_max 870 +* Number of tasks 43395744 +* Number of fragmented tasks 29898 +* Number of threads for PT2 128 +* Memory (Gb) 55.81548505559564 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 93 + 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 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 54.774612 GB ] [ VIRT MEM : 80.207867 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1792.200567 s ] [ CPU TIME: 132653.457500 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.250172 GB ] [ VIRT MEM : 101.989986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1798.459456 s ] [ CPU TIME: 133408.720767 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.177231 GB ] [ VIRT MEM : 101.474350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1798.464554 s ] [ CPU TIME: 133409.148308 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.180000 GB ] [ VIRT MEM : 101.474350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1798.465894 s ] [ CPU TIME: 133409.320549 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 70.154945 GB ] [ VIRT MEM : 101.456768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1798.468658 s ] [ CPU TIME: 133409.587686 s ] <<<<< .. + + 3 -279.615554 0.106E-02 0.613418 0.726E-02 0.013172 0.173E-03 1467.1914 + 4 -279.616431 0.120E-02 0.617820 0.686E-02 0.013349 0.226E-03 1848.7192 + 5 -279.616459 0.881E-03 0.618249 0.504E-02 0.013332 0.169E-03 2224.4430 + 6 -279.616061 0.823E-03 0.615884 0.473E-02 0.013263 0.154E-03 2615.6389 + 7 -279.614344 0.192E-02 0.603500 0.135E-01 0.013021 0.283E-03 2936.4159 + 8 -279.614127 0.167E-02 0.603923 0.116E-01 0.012945 0.256E-03 3313.9140 + 9 -279.614233 0.147E-02 0.603266 0.102E-01 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30256.4862 + 1190 -279.613993 0.183E-03 0.597172 0.122E-02 0.013043 0.286E-04 30263.2696 + 1192 -279.613991 0.182E-03 0.597156 0.122E-02 0.013043 0.286E-04 30274.8005 + 1193 -279.613993 0.182E-03 0.597171 0.122E-02 0.013043 0.286E-04 30296.6991 + 1199 -279.613990 0.182E-03 0.597135 0.122E-02 0.013043 0.285E-04 30328.8766 + 1202 -279.613976 0.181E-03 0.597049 0.121E-02 0.013041 0.284E-04 30346.9373 + 1203 -279.613974 0.181E-03 0.597031 0.121E-02 0.013041 0.284E-04 30365.1236 + 1206 -279.613974 0.181E-03 0.597039 0.121E-02 0.013041 0.283E-04 30391.8332 + 1209 -279.613966 0.181E-03 0.596974 0.121E-02 0.013039 0.283E-04 30410.2235 + 1210 -279.613967 0.181E-03 0.596976 0.121E-02 0.013040 0.283E-04 30419.9609 + 1213 -279.613975 0.181E-03 0.597041 0.121E-02 0.013041 0.283E-04 30424.3566 + 1215 -279.613982 0.181E-03 0.597082 0.121E-02 0.013042 0.283E-04 30429.9546 + 1216 -279.613993 0.181E-03 0.597147 0.121E-02 0.013044 0.284E-04 30441.4815 + 1217 -279.613989 0.181E-03 0.597111 0.121E-02 0.013043 0.284E-04 30460.9920 + 1218 -279.613980 0.181E-03 0.597050 0.121E-02 0.013042 0.284E-04 30463.9959 + 1225 -279.614005 0.180E-03 0.597214 0.121E-02 0.013046 0.283E-04 30496.0173 + 1228 -279.613996 0.180E-03 0.597151 0.121E-02 0.013045 0.282E-04 30525.2844 + 1229 -279.613995 0.180E-03 0.597143 0.121E-02 0.013044 0.282E-04 30533.8447 + 1231 -279.614008 0.179E-03 0.597273 0.120E-02 0.013046 0.281E-04 30561.4160 + 1235 -279.614003 0.179E-03 0.597246 0.120E-02 0.013045 0.281E-04 30587.0758 + 1236 -279.613997 0.179E-03 0.597203 0.120E-02 0.013044 0.281E-04 30592.4912 + 1237 -279.613997 0.179E-03 0.597202 0.120E-02 0.013044 0.281E-04 30604.6102 + 1238 -279.613997 0.179E-03 0.597194 0.120E-02 0.013044 0.280E-04 30609.8887 + 1239 -279.614004 0.179E-03 0.597243 0.120E-02 0.013045 0.280E-04 30631.1923 + 1240 -279.613997 0.179E-03 0.597199 0.120E-02 0.013044 0.280E-04 30635.5034 + 1243 -279.613981 0.179E-03 0.597087 0.120E-02 0.013041 0.280E-04 30664.9956 + 1246 -279.613975 0.178E-03 0.597058 0.119E-02 0.013040 0.280E-04 30679.3461 + 1247 -279.613974 0.178E-03 0.597045 0.119E-02 0.013040 0.279E-04 30688.5953 + 1249 -279.613977 0.178E-03 0.597057 0.119E-02 0.013041 0.279E-04 30699.6501 + 1252 -279.613987 0.178E-03 0.597118 0.119E-02 0.013043 0.279E-04 30724.8047 + 1253 -279.613977 0.178E-03 0.597049 0.119E-02 0.013041 0.279E-04 30728.5720 + 1254 -279.613975 0.178E-03 0.597034 0.119E-02 0.013041 0.279E-04 30746.8290 + 1255 -279.613968 0.178E-03 0.596989 0.119E-02 0.013040 0.279E-04 30761.1499 + 1258 -279.613952 0.178E-03 0.596868 0.119E-02 0.013037 0.279E-04 30768.0712 + 1260 -279.613938 0.178E-03 0.596782 0.119E-02 0.013035 0.279E-04 30775.6302 + 1262 -279.613932 0.178E-03 0.596745 0.119E-02 0.013034 0.278E-04 30801.8410 + 1267 -279.613926 0.177E-03 0.596684 0.119E-02 0.013033 0.278E-04 30833.1102 + 1270 -279.613930 0.177E-03 0.596722 0.119E-02 0.013034 0.278E-04 30865.5925 + 1273 -279.613928 0.177E-03 0.596718 0.118E-02 0.013033 0.277E-04 30897.8625 + 1276 -279.613919 0.176E-03 0.596650 0.118E-02 0.013032 0.276E-04 30914.2496 + 1277 -279.613921 0.176E-03 0.596664 0.118E-02 0.013033 0.276E-04 30926.5114 + 1278 -279.613919 0.176E-03 0.596641 0.118E-02 0.013032 0.276E-04 30941.4815 + 1279 -279.613916 0.176E-03 0.596628 0.118E-02 0.013032 0.276E-04 30943.6763 + 1280 -279.613918 0.176E-03 0.596640 0.118E-02 0.013032 0.276E-04 30963.2929 + 1281 -279.613915 0.176E-03 0.596633 0.118E-02 0.013031 0.276E-04 30970.8492 + 1286 -279.613913 0.175E-03 0.596621 0.118E-02 0.013031 0.275E-04 30999.9366 + 1287 -279.613925 0.176E-03 0.596695 0.118E-02 0.013033 0.275E-04 31019.3449 + 1290 -279.613936 0.176E-03 0.596759 0.118E-02 0.013035 0.275E-04 31023.0690 + 1291 -279.613935 0.176E-03 0.596746 0.118E-02 0.013035 0.275E-04 31048.6864 + 1295 -279.613942 0.175E-03 0.596773 0.117E-02 0.013036 0.275E-04 31049.8931 + 1296 -279.613945 0.175E-03 0.596794 0.117E-02 0.013037 0.275E-04 31066.7763 + 1297 -279.613951 0.175E-03 0.596817 0.117E-02 0.013038 0.275E-04 31084.4579 + 1298 -279.613951 0.175E-03 0.596812 0.117E-02 0.013038 0.275E-04 31087.3269 + 1299 -279.613945 0.175E-03 0.596776 0.117E-02 0.013037 0.275E-04 31092.6513 + 1300 -279.613947 0.175E-03 0.596787 0.117E-02 0.013037 0.274E-04 31113.9430 + 1302 -279.613945 0.175E-03 0.596781 0.117E-02 0.013037 0.274E-04 31139.5339 + 1306 -279.613955 0.174E-03 0.596833 0.116E-02 0.013039 0.273E-04 31166.9159 + 1312 -279.613941 0.174E-03 0.596727 0.116E-02 0.013037 0.272E-04 31191.3506 + 1313 -279.613942 0.174E-03 0.596747 0.116E-02 0.013037 0.272E-04 31201.2409 + 1316 -279.613948 0.173E-03 0.596789 0.116E-02 0.013038 0.272E-04 31213.8605 + 1318 -279.613957 0.173E-03 0.596847 0.116E-02 0.013039 0.272E-04 31236.2939 + 1320 -279.613957 0.173E-03 0.596840 0.116E-02 0.013039 0.272E-04 31254.5332 + 1323 -279.613956 0.173E-03 0.596839 0.116E-02 0.013039 0.272E-04 31256.6329 + 1324 -279.613950 0.173E-03 0.596796 0.116E-02 0.013038 0.272E-04 31270.7992 + 1325 -279.613942 0.173E-03 0.596746 0.116E-02 0.013037 0.272E-04 31359.9336 + 1346 -279.613914 0.171E-03 0.596588 0.114E-02 0.013032 0.269E-04 31367.6336 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.303220023030540E-002 + ------- + +.. >>>>> [ RES MEM : 31.033367 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33354.414781 s ] [ CPU TIME: 4145660.545341 s ] <<<<< .. + +* Number of generators 41942988 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 31.033367 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33355.314013 s ] [ CPU TIME: 4145661.444277 s ] <<<<< .. + +* Number of selectors 41942988 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9046549249422524 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.52742303 +# PT2 -0.08649264 0.00017105 +# rPT2 -0.08537995 0.00016885 +# +# E+PT2 -279.61391566 0.00017105 +# E+rPT2 -279.61280298 0.00016885 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 6.772056921706125E-003 + E = -279.527423026636 + Variance = 0.596603624326077 +/- 1.142509775380184E-003 + PT norm = 0.114158662528541 +/- 1.176267917380725E-004 + PT2 = -8.649263821111389E-002 +/- 1.710466989156994E-004 + rPT2 = -8.537994961211541E-002 +/- 1.688462606389147E-004 + E+PT2 = -279.613915664847 +/- 1.710466989156994E-004 + E+rPT2 = -279.612802976248 +/- 1.688462606389147E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 32.595863 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33373.344843 s ] [ CPU TIME: 4147636.497858 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.51693041338 + Vee = 305.638798640905 + Vecp = 0.000000000000000E+000 + T = 279.242982330921 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 32.595909 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33449.032198 s ] [ CPU TIME: 4157312.292029 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 32.595913 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33449.049101 s ] [ CPU TIME: 4157314.432130 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 32.595913 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33449.065334 s ] [ CPU TIME: 4157316.486371 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 32.595913 GB ] [ VIRT MEM : 45.239788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33449.165945 s ] [ CPU TIME: 4157329.246676 s ] <<<<< .. + +* Number of unique alpha determinants 2316973 +* Number of unique beta determinants 2317834 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 44.823761 GB ] [ VIRT MEM : 62.847988 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35631.119783 s ] [ CPU TIME: 4331169.614258 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 129.6663013212383 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5274230266 0.006772 0.221E-02 + 1 -279.5402083158 0.006401 0.241E-03 + 2 -279.5404629247 0.006401 0.139E-04 + 3 -279.5405027821 0.006432 0.185E-05 + 4 -279.5405089851 0.006444 0.465E-06 + 5 -279.5405104403 0.006438 0.103E-06 + 6 -279.5405107656 0.006433 0.244E-07 + 7 -279.5405108460 0.006433 0.561E-08 + 8 -279.5405108642 0.006433 0.123E-08 + 9 -279.5405108681 0.006433 0.258E-09 + 10 -279.5405108689 0.006433 0.605E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 131.920116 GB ] [ VIRT MEM : 175.003643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51801.013669 s ] [ CPU TIME: 5920796.749195 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 43.795059 GB ] [ VIRT MEM : 61.566124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51808.644259 s ] [ CPU TIME: 5920804.339253 s ] <<<<< .. + +* Energy of state 1 -279.5405108689232 +* S^2 of state 1 0.6432716987275445E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 43.786007 GB ] [ VIRT MEM : 61.566124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52291.641753 s ] [ CPU TIME: 5924249.706454 s ] <<<<< .. + +* Number of generators 83885982 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.367813 GB ] [ VIRT MEM : 55.175667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52321.796754 s ] [ CPU TIME: 5925169.040741 s ] <<<<< .. + +* Number of selectors 83885982 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5405108689232 + +.. >>>>> [ RES MEM : 54.044300 GB ] [ VIRT MEM : 68.648159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52370.466834 s ] [ CPU TIME: 5929724.284901 s ] <<<<< .. + +* Number of generators 83885982 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 54.044300 GB ] [ VIRT MEM : 68.648159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52372.384864 s ] [ CPU TIME: 5929726.202511 s ] <<<<< .. + +* Number of selectors 83885982 +* pt2_n_tasks_max 870 +* Number of tasks 85381853 +* Number of fragmented tasks 30747 +* Number of threads for PT2 128 +* Memory (Gb) 60.38892096705735 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.614619 0.814E-02 0.529244 0.545E-01 0.010832 0.126E-02 3129.9078 + 4 -279.614149 0.549E-02 0.523647 0.371E-01 0.010794 0.843E-03 3916.2115 + 5 -279.616097 0.466E-02 0.535458 0.309E-01 0.011114 0.727E-03 4654.0775 + 6 -279.617358 0.398E-02 0.544606 0.266E-01 0.011289 0.613E-03 5470.9574 + 7 -279.616159 0.356E-02 0.536194 0.240E-01 0.011114 0.546E-03 6107.6696 + 8 -279.616368 0.307E-02 0.536815 0.207E-01 0.011158 0.472E-03 6859.8484 + 9 -279.618159 0.327E-02 0.551051 0.233E-01 0.011393 0.480E-03 7605.5849 + 10 -279.617997 0.292E-02 0.550762 0.208E-01 0.011355 0.429E-03 7808.9310 + 11 -279.617239 0.274E-02 0.545006 0.197E-01 0.011253 0.401E-03 8074.3889 + 12 -279.617051 0.251E-02 0.545195 0.179E-01 0.011196 0.370E-03 8671.9191 + 13 -279.616673 0.233E-02 0.542767 0.166E-01 0.011135 0.345E-03 8966.2046 + 14 -279.616990 0.218E-02 0.545046 0.155E-01 0.011177 0.322E-03 9574.2530 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+Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e +EZFIO Dir : triazine + + +Task server running : tcp://10.131.12.57:41279 +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000975 s ] [ CPU TIME: 0.031129 s ] <<<<< .. + +* mo_num 99 + Read mo_coef +.. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092284 s ] [ CPU TIME: 3.774119 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.099218 s ] [ CPU TIME: 4.656197 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103213 s ] [ CPU TIME: 5.160893 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103913 s ] [ CPU TIME: 5.249511 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017185 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104520 s ] [ CPU TIME: 5.327930 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017242 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111953 s ] [ CPU TIME: 6.211625 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017281 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121316 s ] [ CPU TIME: 7.370949 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017303 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125650 s ] [ CPU TIME: 7.858905 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017456 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.129414 s ] [ CPU TIME: 8.329204 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017456 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161969 s ] [ CPU TIME: 12.464989 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017475 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168269 s ] [ CPU TIME: 13.265319 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.017483 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177087 s ] [ CPU TIME: 14.385632 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.017490 GB ] [ VIRT MEM : 8.615585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.188833 s ] [ CPU TIME: 15.876043 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0808 Angstrom +.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.297844 s ] [ CPU TIME: 29.583734 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.303126 s ] [ CPU TIME: 30.260075 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020226 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.306049 s ] [ CPU TIME: 30.633533 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.339261 s ] [ CPU TIME: 34.852512 s ] <<<<< .. + +.. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.347254 s ] [ CPU TIME: 35.870631 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.354861 s ] [ CPU TIME: 36.836138 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355620 s ] [ CPU TIME: 36.935590 s ] <<<<< .. + + AO map initialized : 15487395 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020668 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.363089 s ] [ CPU TIME: 37.883466 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020668 GB ] [ VIRT MEM : 8.885117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.403894 s ] [ CPU TIME: 43.067070 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024044 GB ] [ VIRT MEM : 9.041576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.480965 s ] [ CPU TIME: 47.290831 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8083149 + cpu time : 300.859295000000 s + wall time : 2.90801906585693 s ( x 103.458501538862 ) +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 0.179943 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.295557 s ] [ CPU TIME: 341.794178 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.295870 s ] [ CPU TIME: 341.837848 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077264149157 + * mo_label Canonical +.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.308949 s ] [ CPU TIME: 343.499603 s ] <<<<< .. + +.. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. + +.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.313018 s ] [ CPU TIME: 344.016670 s ] <<<<< .. + +.. >>>>> [ IO READ: level_shift ] <<<<< .. + +.. >>>>> [ RES MEM : 0.180069 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.317357 s ] [ CPU TIME: 344.568203 s ] <<<<< .. + +.. >>>>> [ IO READ: restore_symm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.180817 GB ] [ VIRT MEM : 9.243137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.330412 s ] [ CPU TIME: 346.228767 s ] <<<<< .. + +.. >>>>> [ IO READ: scf_algorithm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.190323 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.457879 s ] [ CPU TIME: 362.485203 s ] <<<<< .. + +.. >>>>> [ IO READ: max_dim_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.540894 s ] [ CPU TIME: 373.111282 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_diis ] <<<<< .. + +.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.541550 s ] [ CPU TIME: 373.195432 s ] <<<<< .. + +.. >>>>> [ IO READ: thresh_scf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.542287 s ] [ CPU TIME: 373.287924 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_md5 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.192604 GB ] [ VIRT MEM : 9.254261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.606944 s ] [ CPU TIME: 381.500998 s ] <<<<< .. + + Read mo_occ + +.. >>>>> [ RES MEM : 0.194885 GB ] [ VIRT MEM : 9.255501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.644272 s ] [ CPU TIME: 386.236367 s ] <<<<< .. + + Energy of the guess = -278.717319390476 +==== ================ ================ ================ ================ + N Energy Energy diff DIIS error Level shift +==== ================ ================ ================ ================ + 1 -278.7173193926 -0.0000000022 0.0000059710 0.0000000000 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.199787 GB ] [ VIRT MEM : 9.255501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.990177 s ] [ CPU TIME: 430.488223 s ] <<<<< .. + + 2 -278.7173193927 -0.0000000000 0.0000019625 0.0000000000 2 +==== ================ ================ ================ ================ + + +.. >>>>> [ RES MEM : 0.205620 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.752237 s ] [ CPU TIME: 559.387862 s ] <<<<< .. + +MOs are now **Canonical** + +Eigenvalues +----------- + +======== ================ + 1 -15.5879387870 + 2 -15.5879380481 + 3 -15.5878972073 + 4 -11.3435161504 + 5 -11.3435145699 + 6 -11.3435129761 + 7 -1.3640521709 + 8 -1.2158366191 + 9 -1.2158366023 + 10 -0.9303360704 + 11 -0.9303360700 + 12 -0.7598281654 + 13 -0.7427299485 + 14 -0.6119176483 + 15 -0.6119169538 + 16 -0.6081287412 + 17 -0.5743549716 + 18 -0.4366605290 + 19 -0.4366593069 + 20 -0.4354418243 + 21 -0.4354411704 + 22 0.0979803476 + 23 0.0979805416 + 24 0.2052513685 + 25 0.2214390187 + 26 0.2214393880 + 27 0.3107090064 + 28 0.3838896960 + 29 0.3838902021 + 30 0.3978323151 + 31 0.4529444882 + 32 0.5388426689 + 33 0.5388434440 + 34 0.6382686790 + 35 0.6942012958 + 36 0.6942012985 + 37 0.7016164253 + 38 0.7140788410 + 39 0.7140796619 + 40 0.7549324502 + 41 0.7549324589 + 42 0.9153160491 + 43 0.9153160606 + 44 0.9174516196 + 45 0.9464260732 + 46 0.9702288829 + 47 1.0445407287 + 48 1.0445407308 + 49 1.0583254233 + 50 1.0750828876 + 51 1.0750842740 + 52 1.1034940159 + 53 1.1665737801 + 54 1.1665737802 + 55 1.2073100002 + 56 1.2366963818 + 57 1.3101597563 + 58 1.3101605171 + 59 1.3211363444 + 60 1.3710185827 + 61 1.3710187413 + 62 1.5310470010 + 63 1.5356457012 + 64 1.5356466443 + 65 1.6380385201 + 66 1.7243786408 + 67 1.7243797107 + 68 1.7740281682 + 69 1.7936710930 + 70 1.7936711137 + 71 1.9014076053 + 72 1.9298154936 + 73 1.9298155017 + 74 1.9983311499 + 75 1.9983311584 + 76 2.0458271855 + 77 2.1687280586 + 78 2.1687281087 + 79 2.3964464710 + 80 2.3964465043 + 81 2.4157527082 + 82 2.4157527128 + 83 2.4706961898 + 84 2.5133950094 + 85 2.5395642143 + 86 2.5395642151 + 87 2.5659029506 + 88 2.5659029888 + 89 2.6738481329 + 90 2.9480878704 + 91 2.9530644392 + 92 2.9530644461 + 93 3.0336529279 + 94 3.1094588148 + 95 3.1094588329 + 96 3.2561755312 + 97 3.2744512468 + 98 3.2744512541 + 99 3.5794102052 +======== ================ + + +.. >>>>> [ RES MEM : 0.205791 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.762539 s ] [ CPU TIME: 560.708361 s ] <<<<< .. + +* SCF energy -278.7173193926682 + +.. >>>>> [ RES MEM : 0.205929 GB ] [ VIRT MEM : 9.255627 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.424665 s ] [ CPU TIME: 654.228886 s ] <<<<< .. + +Wall time: 0:00:16 +